PDB_ID PUBMED_CID STRUCTURE TITLE DEPOSITION DATE RELEASE DATE AUTHORS CITATION TITLE JOURNAL YEAR VOLUME FIRST PAGE LAST PAGE 6C7K 29659842 Crystal structure of an ACO/RPE65 chimera 2018-01-22 2018-04-25 Choi, E.H.,Suh, S.,Sander, C.L.,Hernandez, C.J.O.,Bulman, E.R.,Khadka, N.,Dong, Z.,Shi, W.,Palczewski, K.,Kiser, P.D. Insights into the pathogenesis of dominant retinitis pigmentosa associated with a D477G mutation in RPE65. Hum.Mol.Genet. 2018 27 2225 2243 6C5Y 29755741 Crystal structure of thaumatin from microcrystals 2018-01-17 2018-05-30 Guo, G.,Fuchs, M.R.,Shi, W.,Skinner, J.,Berman, E.,Ogata, C.M.,Hendrickson, W.A.,McSweeney, S.,Liu, Q. Sample manipulation and data assembly for robust microcrystal synchrotron crystallography. IUCrJ 2018 5 238 246 6CSS 29775292 Crystal structure of Danio rerio histone deacetylase 6 catalytic domain 2 in complex with cyclopentenylhydroxamate 2018-03-21 2018-05-30 Porter, N.J.,Wagner, F.F.,Christianson, D.W. Entropy as a Driver of Selectivity for Inhibitor Binding to Histone Deacetylase 6. Biochemistry 2018 57 3916 3924 6BZ9 29891674 Crystal structure of human caspase-1 in complex with Ac-FLTD-CMK 2017-12-22 2018-06-13 Yang, J.,Liu, Z.,Wang, C.,Yang, R.,Rathkey, J.K.,Pinkard, O.W.,Shi, W.,Chen, Y.,Dubyak, G.R.,Abbott, D.W.,Xiao, T.S. Mechanism of gasdermin D recognition by inflammatory caspases and their inhibition by a gasdermin D-derived peptide inhibitor. Proc. Natl. Acad. Sci. U.S.A. 2018 115 6792 6797 6B4J 29899397 Crystal structure of human Gle1 CTD-Nup42 GBM-DDX19B(AMPPNP) complex 2017-09-26 2018-06-20 Lin, D.H.,Correia, A.R.,Cai, S.W.,Huber, F.M.,Jette, C.A.,Hoelz, A. Structural and functional analysis of mRNA export regulation by the nuclear pore complex. Nat Commun 2018 9 2319 2319 6DLQ 30120360 PRPP Riboswitch bound to PRPP, manganese chloride soaked structure 2018-06-02 2018-11-14 Peselis, A.,Serganov, A. ykkC riboswitches employ an add-on helix to adjust specificity for polyanionic ligands. Nat. Chem. Biol. 2018 14 887 894 6DLS 30120360 PRPP Riboswitch bound to PRPP, thallium acetate soaked structure 2018-06-02 2018-11-14 Peselis, A.,Serganov, A. ykkC riboswitches employ an add-on helix to adjust specificity for polyanionic ligands. Nat. Chem. Biol. 2018 14 887 894 6DMD 30120360 ppGpp Riboswitch bound to ppGpp, manganese chloride structure 2018-06-05 2018-11-14 Peselis, A.,Serganov, A. ykkC riboswitches employ an add-on helix to adjust specificity for polyanionic ligands. Nat. Chem. Biol. 2018 14 887 894 6DME 30120360 ppGpp Riboswitch bound to ppGpp, thallium acetate structure 2018-06-05 2018-11-14 Peselis, A.,Serganov, A. ykkC riboswitches employ an add-on helix to adjust specificity for polyanionic ligands. Nat. Chem. Biol. 2018 14 887 894 6E41 30387777 CRYSTAL STRUCTURE OF HUMAN INDOLEAMINE 2,3-DIOXYGENASE 1 (IDO1) in complex with ferric heme and an Epacadostat analog 2018-07-16 2018-11-14 Luo, S.,Xu, K.,Xiang, S.,Chen, J.,Chen, C.,Guo, C.,Tong, Y.,Tong, L. High-resolution structures of inhibitor complexes of human indoleamine 2,3-dioxygenase 1 in a new crystal form. Acta Crystallogr F Struct Biol 2018 74 717 724 6E45 30387777 CRYSTAL STRUCTURE OF HUMAN INDOLEAMINE 2,3-DIOXYGENASE 1 (IDO1) free enzyme in the ferrous state 2018-07-16 2018-11-14 Luo, S.,Xu, K.,Xiang, S.,Chen, J.,Chen, C.,Guo, C.,Tong, Y.,Tong, L. High-resolution structures of inhibitor complexes of human indoleamine 2,3-dioxygenase 1 in a new crystal form. Acta Crystallogr F Struct Biol 2018 74 717 724 6E46 30387777 CRYSTAL STRUCTURE OF HUMAN INDOLEAMINE 2,3-DIOXYGENASE 1 (IDO1) in complex with ferrous heme and tryptophan 2018-07-16 2018-11-14 Luo, S.,Xu, K.,Xiang, S.,Chen, J.,Chen, C.,Guo, C.,Tong, Y.,Tong, L. High-resolution structures of inhibitor complexes of human indoleamine 2,3-dioxygenase 1 in a new crystal form. Acta Crystallogr F Struct Biol 2018 74 717 724 6E7S Heterodimer of the GluN1b-GluN2B NMDA receptor amino-terminal domains bound to allosteric inhibitor 93-5 2018-07-27 2019-01-30 Regan, M.C.,Furukawa, H. Structural elements of a pH-sensitive inhibitor binding site in NMDA receptors Nat Commun 2019 10 321 0 6E7T Heterodimer of the GluN1b-GluN2B NMDA receptor amino-terminal domains bound to allosteric inhibitor 93-6 2018-07-27 2019-01-30 Regan, M.C.,Furukawa, H. Structural elements of a pH-sensitive inhibitor binding site in NMDA receptors Nat Commun 2019 10 321 0 6NCH 30704096 Crystal structure of CDP-Chase: Raster data collection 2018-12-11 2019-02-06 Miller, M.S.,Maheshwari, S.,Shi, W.,Gao, Y.,Chu, N.,Soares, A.S.,Cole, P.A.,Amzel, L.M.,Fuchs, M.R.,Jakoncic, J.,Gabelli, S.B. Getting the Most Out of Your Crystals: Data Collection at the New High-Flux, Microfocus MX Beamlines at NSLS-II. Molecules 2019 24 0 0 6NCI 30704096 Crystal structure of CDP-Chase: Vector data collection 2018-12-11 2019-02-06 Miller, M.S.,Maheshwari, S.,Shi, W.,Gao, Y.,Chu, N.,Soares, A.S.,Cole, P.A.,Amzel, L.M.,Fuchs, M.R.,Jakoncic, J.,Gabelli, S.B. Getting the Most Out of Your Crystals: Data Collection at the New High-Flux, Microfocus MX Beamlines at NSLS-II. Molecules 2019 24 0 0 6NYV 30875216 Structure of spastin AAA domain in complex with a quinazoline-based inhibitor 2019-02-12 2019-03-27 Pisa, R.,Cupido, T.,Kapoor, T.M. Designing Allele-Specific Inhibitors of Spastin, a Microtubule-Severing AAA Protein. J. Am. Chem. Soc. 2019 141 5602 5606 6EDS 31086331 Structure of Cysteine-free Human Insulin-Degrading Enzyme in complex with Glucagon and Substrate-selective Macrocyclic Inhibitor 63 2018-08-10 2019-04-03 Maianti, J.P.,Tan, G.A.,Vetere, A.,Welsh, A.J.,Wagner, B.K.,Seeliger, M.A.,Liu, D.R. Substrate-selective inhibitors that reprogram the activity of insulin-degrading enzyme. Nat.Chem.Biol. 2019 15 565 574 6MC9 30944319 Crystal Structure of Human Nav1.4 C-Terminal (1599-1754) domain in complex with calcium-bound calmodulin 2018-08-30 2019-04-10 Yoder, J.B.,Ben-Johny, M.,Farinelli, F.,Srinivasan, L.,Shoemaker, S.R.,Tomaselli, G.F.,Gabelli, S.B.,Amzel, L.M. Ca2+-dependent regulation of sodium channels NaV1.4 and NaV1.5 is controlled by the post-IQ motif. Nat Commun 2019 10 1514 1514 6O8A 31316798 Thaumatin native-SAD structure determined at 5 keV from microcrystals 2019-03-09 2019-05-08 Guo, G.,Zhu, P.,Fuchs, M.R.,Shi, W.,Andi, B.,Gao, Y.,Hendrickson, W.A.,McSweeney, S.,Liu, Q. Synchrotron microcrystal native-SAD phasing at a low energy. Iucrj 2019 6 532 542 6N20 31138651 Structure of L509V CAO1 - growth condition 2 2018-11-12 2019-06-05 Khadka, N.,Farquhar, E.R.,Hill, H.E.,Shi, W.,von Lintig, J.,Kiser, P.D. Evidence for distinct rate-limiting steps in the cleavage of alkenes by carotenoid cleavage dioxygenases. J.Biol.Chem. 2019 294 10596 10606 6MYW 31221855 Gluconobacter Ene-Reductase (GluER) mutant - T36A 2018-11-02 2019-06-26 Biegasiewicz, K.F.,Cooper, S.J.,Gao, X.,Oblinsky, D.G.,Kim, J.H.,Garfinkle, S.E.,Joyce, L.A.,Sandoval, B.A.,Scholes, G.D.,Hyster, T.K. Photoexcitation of flavoenzymes enables a stereoselective radical cyclization. Science 2019 364 1166 1169 6NMG 31155309 Crystal Structure of Rat Ric-8A G alpha binding domain 2019-01-10 2019-06-26 Zeng, B.,Mou, T.C.,Doukov, T.I.,Steiner, A.,Yu, W.,Papasergi-Scott, M.,Tall, G.G.,Hagn, F.,Sprang, S.R. Structure, Function, and Dynamics of the G alpha Binding Domain of Ric-8A. Structure 2019 27 1137 0 6MNG 31209405 4738 TCR bound to IAb Padi4 2018-10-01 2019-07-03 Stadinski, B.D.,Blevins, S.J.,Spidale, N.A.,Duke, B.R.,Huseby, P.G.,Stern, L.J.,Huseby, E.S. A temporal thymic selection switch and ligand binding kinetics constrain neonatal Foxp3+Tregcell development. Nat.Immunol. 2019 20 1046 1058 6MNM 31209405 6256 TCR bound to I-Ab Padi4 2018-10-02 2019-07-03 Stadinski, B.D.,Blevins, S.J.,Spidale, N.A.,Duke, B.R.,Huseby, P.G.,Stern, L.J.,Huseby, E.S. A temporal thymic selection switch and ligand binding kinetics constrain neonatal Foxp3+Tregcell development. Nat.Immunol. 2019 20 1046 1058 6MNN 31209405 6236 TCR bound to I-Ab Padi4 2018-10-02 2019-07-03 Stadinski, B.D.,Blevins, S.J.,Spidale, N.A.,Duke, B.R.,Huseby, P.G.,Stern, L.J.,Huseby, E.S. A temporal thymic selection switch and ligand binding kinetics constrain neonatal Foxp3+Tregcell development. Nat.Immunol. 2019 20 1046 1058 6MNO 31209405 6235 TCR bound to I-Ab Padi4 2018-10-02 2019-07-03 Stadinski, B.D.,Blevins, S.J.,Spidale, N.A.,Duke, B.R.,Huseby, P.G.,Stern, L.J.,Huseby, E.S. A temporal thymic selection switch and ligand binding kinetics constrain neonatal Foxp3+Tregcell development. Nat.Immunol. 2019 20 1046 1058 6D3L 31246429 Crystal structure of unphosphorylated human PKR 2018-04-16 2019-07-10 Mayo, C.B.,Erlandsen, H.,Mouser, D.J.,Feinstein, A.G.,Robinson, V.L.,May, E.R.,Cole, J.L. Structural Basis of Protein Kinase R Autophosphorylation. Biochemistry 2019 58 2967 2977 6OS6 31251043 Crystal structure of CymD prenyltransferase complexed with L-tryptophan and DMSPP 2019-05-01 2019-07-17 Roose, B.W.,Christianson, D.W. Structural Basis of Tryptophan Reverse N-Prenylation Catalyzed by CymD. Biochemistry 2019 58 3232 3242 6OTZ 31301259 Structure of HIV-1 Reverse Transcriptase (RT) in complex with dsDNA and (+)FTC-TP 2019-05-03 2019-07-24 Bertoletti, N.,Chan, A.H.,Schinazi, R.F.,Yin, Y.W.,Anderson, K.S. Structural insights into the recognition of nucleoside reverse transcriptase inhibitors by HIV-1 reverse transcriptase: First crystal structures with reverse transcriptase and the active triphosphate forms of lamivudine and emtricitabine. Protein Sci. 2019 28 1664 1675 6OUN 31301259 Structure of HIV-1 Reverse Transcriptase (RT) in complex with dsDNA and (-)3TC-TP 2019-05-04 2019-07-24 Bertoletti, N.,Chan, A.H.,Schinazi, R.F.,Yin, Y.W.,Anderson, K.S. Structural insights into the recognition of nucleoside reverse transcriptase inhibitors by HIV-1 reverse transcriptase: First crystal structures with reverse transcriptase and the active triphosphate forms of lamivudine and emtricitabine. Protein Sci. 2019 28 1664 1675 6P1I 31301259 Structure of HIV-1 Reverse Transcriptase (RT) in complex with dsDNA and dCTP 2019-05-19 2019-07-24 Bertoletti, N.,Chan, A.H.,Schinazi, R.F.,Yin, Y.W.,Anderson, K.S. Structural insights into the recognition of nucleoside reverse transcriptase inhibitors by HIV-1 reverse transcriptase: First crystal structures with reverse transcriptase and the active triphosphate forms of lamivudine and emtricitabine. Protein Sci. 2019 28 1664 1675 6P1X 31301259 Structure of HIV-1 Reverse Transcriptase (RT) in complex with dsDNA and L-ddCTP 2019-05-20 2019-07-24 Bertoletti, N.,Chan, A.H.,Schinazi, R.F.,Yin, Y.W.,Anderson, K.S. Structural insights into the recognition of nucleoside reverse transcriptase inhibitors by HIV-1 reverse transcriptase: First crystal structures with reverse transcriptase and the active triphosphate forms of lamivudine and emtricitabine. Protein Sci. 2019 28 1664 1675 6P2G 31301259 Structure of HIV-1 Reverse Transcriptase (RT) in complex with dsDNA and D-ddCTP 2019-05-21 2019-07-24 Bertoletti, N.,Chan, A.H.,Schinazi, R.F.,Yin, Y.W.,Anderson, K.S. Structural insights into the recognition of nucleoside reverse transcriptase inhibitors by HIV-1 reverse transcriptase: First crystal structures with reverse transcriptase and the active triphosphate forms of lamivudine and emtricitabine. Protein Sci. 2019 28 1664 1675 6OBN 31548429 The crystal structure of coexpressed SDS22:PP1 complex 2019-03-21 2019-09-18 Choy, M.S.,Moon, T.M.,Ravindran, R.,Bray, J.A.,Robinson, L.C.,Archuleta, T.L.,Shi, W.,Peti, W.,Tatchell, K.,Page, R. SDS22 selectively recognizes and traps metal-deficient inactive PP1. Proc.Natl.Acad.Sci.USA 2019 116 20472 20481 6PI8 31436969 Crystal structure of Marinobacter subterrani acetylpolyamine amidohydrolase (msAPAH) complexed with acetate 2019-06-26 2019-09-18 Osko, J.D.,Roose, B.W.,Shinsky, S.A.,Christianson, D.W. Structure and Function of the Acetylpolyamine Amidohydrolase from the Deep Earth HalophileMarinobacter subterrani. Biochemistry 2019 58 3755 3766 6PFH 31536894 Crystal structure of TS-DHFR from Cryptosporidium hominis in complex with NADPH, FdUMP and 2-(2-(4-((2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl)benzamido)-4-cyanophenyl)acetic acid. 2019-06-21 2019-10-02 Czyzyk, D.J.,Valhondo, M.,Deiana, L.,Tirado-Rives, J.,Jorgensen, W.L.,Anderson, K.S. Structure activity relationship towards design of cryptosporidium specific thymidylate synthase inhibitors. Eur.J.Med.Chem. 2019 183 111673 111673 6O9B 31690625 Crystal structure of HLA-A3*01 in complex with a wild-type beta-catenin peptide 2019-03-13 2019-11-13 Miller, M.S.,Douglass, J.,Hwang, M.S.,Skora, A.D.,Murphy, M.,Papadopoulos, N.,Kinzler, K.W.,Vogelstein, B.,Zhou, S.,Gabelli, S.B. An engineered antibody fragment targeting mutant beta-catenin via major histocompatibility complex I neoantigen presentation. J.Biol.Chem. 2019 294 19322 19334 6U3V 31712447 Crystal structure of human alpha/epsilon-COP of the COPI vesicular coat bound to alpha-COP STM1 2019-08-22 2019-11-13 Travis, S.M.,Kokona, B.,Fairman, R.,Hughson, F.M. Roles of singleton tryptophan motifs in COPI coat stability and vesicle tethering. Proc.Natl.Acad.Sci.USA 2019 116 24031 24040 6OJZ 31729381 PilT4 from Geobacter metallireducens bound to ADP with partial occupancy: C3ocococ conformation 2019-04-12 2019-11-20 McCallum, M.,Benlekbir, S.,Nguyen, S.,Tammam, S.,Rubinstein, J.L.,Burrows, L.L.,Howell, P.L. Multiple conformations facilitate PilT function in the type IV pilus. Nat Commun 2019 10 5198 5198 6M8P 34489420 Human ERAP1 bound to phosphinic pseudotripeptide inhibitor DG013 2018-08-22 2019-12-18 Maben, Z.,Arya, R.,Georgiadis, D.,Stratikos, E.,Stern, L.J. Conformational dynamics linked to domain closure and substrate binding explain the ERAP1 allosteric regulation mechanism. Nat Commun 2021 12 5302 5302 6P7R 31815195 Crystal structure of unsaturated fatty acid bound wild-type ToxT from Vibrio cholerae strain SCE256 2019-06-06 2020-01-01 Cruite, J.T.,Kovacikova, G.,Clark, K.A.,Woodbrey, A.K.,Skorupski, K.,Kull, F.J. Structural basis for virulence regulation inVibrio choleraeby unsaturated fatty acid components of bile. Commun Biol 2019 2 440 440 6P7T 31815195 Crystal structure of apo ToxT K231A from Vibrio cholerae strain SCE256 2019-06-06 2020-01-01 Cruite, J.T.,Kovacikova, G.,Clark, K.A.,Woodbrey, A.K.,Skorupski, K.,Kull, F.J. Structural basis for virulence regulation inVibrio choleraeby unsaturated fatty acid components of bile. Commun Biol 2019 2 440 440 6PB9 31815195 Crystal structure of unsaturated fatty acid bound ToxT K231A from Vibrio cholerae strain SCE256 2019-06-13 2020-01-01 Cruite, J.T.,Kovacikova, G.,Clark, K.A.,Woodbrey, A.K.,Skorupski, K.,Kull, F.J. Structural basis for virulence regulation inVibrio choleraeby unsaturated fatty acid components of bile. Commun Biol 2019 2 440 440 6NSM TetR family transcriptional regulator CifR C99T-C107S-C181R Cysteines mutant complexed with 26bp double-strand operator DNA 2019-01-25 2020-01-29 He, S.,Taher, N.M.,Hvorecny, K.L.,Ragusa, M.J.,Bahl, C.D.,Hickman, A.B.,Dyda, F.,Madden, D.R. Molecular basis for the transcriptional regulation of an epoxide-based virulence circuit in Pseudomonas aeruginosa Biorxiv 2024 0 0 0 6TYL 32103024 Crystal structure of mammalian Ric-8A:Galpha(i):nanobody complex 2019-08-09 2020-03-11 McClelland, L.J.,Zhang, K.,Mou, T.C.,Johnston, J.,Yates-Hansen, C.,Li, S.,Thomas, C.J.,Doukov, T.I.,Triest, S.,Wohlkonig, A.,Tall, G.G.,Steyaert, J.,Chiu, W.,Sprang, S.R. Structure of the G protein chaperone and guanine nucleotide exchange factor Ric-8A bound to G alpha i1. Nat Commun 2020 11 1077 1077 6TZY Crystal Structure of a lipin/Pah Phosphatidic Acid Phosphatase 2019-08-13 2020-03-18 Khayyo, V.I.,Hoffmann, R.M.,Wang, H.,Bell, J.A.,Burke, J.E.,Reue, K.,Airola, M.V. Crystal Structure of a lipin/Pah Phosphatidic Acid Phosphatase Nat Commun 2020 11 1309 0 6OHE 33277506 Alpha-L-fucosidase AlfC D200A in complex with Fuca(1,6)GlcNAc 2019-04-05 2020-04-08 Klontz, E.H.,Li, C.,Kihn, K.,Fields, J.K.,Beckett, D.,Snyder, G.A.,Wintrode, P.L.,Deredge, D.,Wang, L.X.,Sundberg, E.J. Structure and dynamics of an alpha-fucosidase reveal a mechanism for highly efficient IgG transfucosylation. Nat Commun 2020 11 6204 6204 6VJP 32350117 Structure of Staphylococcus aureus peptidoglycan O-acetyltransferase A (OatA) C-terminal catalytic domain 2020-01-16 2020-05-06 Jones, C.S.,Sychantha, D.,Howell, P.L.,Clarke, A.J. Structural basis for theO-acetyltransferase function of the extracytoplasmic domain of OatA fromStaphylococcus aureus. J.Biol.Chem. 2020 295 8204 8213 6W8S 32382010 Crystal structure of metacaspase 4 from Arabidopsis 2020-03-21 2020-05-20 Zhu, P.,Yu, X.H.,Wang, C.,Zhang, Q.,Liu, W.,McSweeney, S.,Shanklin, J.,Lam, E.,Liu, Q. Structural basis for Ca2+-dependent activation of a plant metacaspase. Nat Commun 2020 11 2249 2249 6W8T 32382010 Crystal structure of metacaspase 4 from Arabidopsis (microcrystals treated with calcium) 2020-03-21 2020-05-20 Zhu, P.,Yu, X.H.,Wang, C.,Zhang, Q.,Liu, W.,McSweeney, S.,Shanklin, J.,Lam, E.,Liu, Q. Structural basis for Ca2+-dependent activation of a plant metacaspase. Nat Commun 2020 11 2249 2249 6VGW 32424098 Crystal structure of VidaL intein (selenomethionine variant) 2020-01-09 2020-05-27 Burton, A.J.,Haugbro, M.,Parisi, E.,Muir, T.W. Live-cell protein engineering with an ultra-short split intein. Proc.Natl.Acad.Sci.USA 2020 117 12041 12049 6UTC 32488093 Intra-chain disulfide bonded ToxR periplasmic domain from Vibrio vulnificus 2019-10-29 2020-06-17 Midgett, C.R.,Swindell, R.A.,Pellegrini, M.,Jon Kull, F. A disulfide constrains the ToxR periplasmic domain structure, altering its interactions with ToxS and bile-salts. Sci Rep 2020 10 9002 9002 6UUE 32488093 The Se-Met Structure of the Vibrio vulnificus ToxR periplasmic domain 2019-10-30 2020-06-17 Midgett, C.R.,Swindell, R.A.,Pellegrini, M.,Jon Kull, F. A disulfide constrains the ToxR periplasmic domain structure, altering its interactions with ToxS and bile-salts. Sci Rep 2020 10 9002 9002 6WIW 32479050 c-Src Bound to ATP-Competitive Inhibitor I14 2020-04-10 2020-06-17 Fang, L.,Vilas-Boas, J.,Chakraborty, S.,Potter, Z.E.,Register, A.C.,Seeliger, M.A.,Maly, D.J. How ATP-Competitive Inhibitors Allosterically Modulate Tyrosine Kinases That Contain a Src-like Regulatory Architecture. Acs Chem.Biol. 2020 15 2005 2016 6Z4U X-ray Crystallographic Structure of Orf9b from SARS-CoV-2 2020-05-25 2020-06-17 Weeks, S.D.,De Graef, S.,Munawar, A. X-ray Crystallographic Structure of Orf9b from SARS-CoV-2 To Be Published 0 0 0 0 6O24 32451496 Crystal structure of 4498 Fab in complex with circumsporozoite protein NANP3 and anti-Kappa VHH domain 2019-02-22 2020-07-01 Murugan, R.,Scally, S.W.,Costa, G.,Mustafa, G.,Thai, E.,Decker, T.,Bosch, A.,Prieto, K.,Levashina, E.A.,Julien, J.P.,Wardemann, H. Evolution of protective human antibodies against Plasmodium falciparum circumsporozoite protein repeat motifs. Nat. Med. 2020 26 1135 1145 6O25 32451496 Crystal structure of 3945 Fab in complex with circumsporozoite protein NANP3 and anti-Kappa VHH domain 2019-02-22 2020-07-01 Murugan, R.,Scally, S.W.,Costa, G.,Mustafa, G.,Thai, E.,Decker, T.,Bosch, A.,Prieto, K.,Levashina, E.A.,Julien, J.P.,Wardemann, H. Evolution of protective human antibodies against Plasmodium falciparum circumsporozoite protein repeat motifs. Nat. Med. 2020 26 1135 1145 6O2C 32451496 Crystal structure of 4493 Fab in complex with circumsporozoite protein NANP3 and anti-kappa VHH domain 2019-02-22 2020-07-01 Murugan, R.,Scally, S.W.,Costa, G.,Mustafa, G.,Thai, E.,Decker, T.,Bosch, A.,Prieto, K.,Levashina, E.A.,Julien, J.P.,Wardemann, H. Evolution of protective human antibodies against Plasmodium falciparum circumsporozoite protein repeat motifs. Nat. Med. 2020 26 1135 1145 6VCF 32747548 Crystal structure of Nitrosotalea devanaterra carotenoid cleavage dioxygenase, iron form 2019-12-20 2020-07-08 Daruwalla, A.,Zhang, J.,Lee, H.J.,Khadka, N.,Farquhar, E.R.,Shi, W.,von Lintig, J.,Kiser, P.D. Structural basis for carotenoid cleavage by an archaeal carotenoid dioxygenase. Proc.Natl.Acad.Sci.USA 2020 117 19914 19925 6VCG 32747548 Crystal structure of Nitrosotalea devanaterra carotenoid cleavage dioxygenase, cobalt form 2019-12-20 2020-07-08 Daruwalla, A.,Zhang, J.,Lee, H.J.,Khadka, N.,Farquhar, E.R.,Shi, W.,von Lintig, J.,Kiser, P.D. Structural basis for carotenoid cleavage by an archaeal carotenoid dioxygenase. Proc.Natl.Acad.Sci.USA 2020 117 19914 19925 6VCH 32747548 Crystal structure of Nitrosotalea devanaterra carotenoid cleavage dioxygenase in complex with 3-hydroxy-beta-apo-14'-carotenal 2019-12-20 2020-07-08 Daruwalla, A.,Zhang, J.,Lee, H.J.,Khadka, N.,Farquhar, E.R.,Shi, W.,von Lintig, J.,Kiser, P.D. Structural basis for carotenoid cleavage by an archaeal carotenoid dioxygenase. Proc.Natl.Acad.Sci.USA 2020 117 19914 19925 7C4I High resolution structure of BRPF1 Bromo Domain from Biortus 2020-05-18 2020-07-08 Wang, F.,Lin, D.,Lv, Z.,Zhu, B. High resolution structure of BRPF1 Bromo Domain from Biortus To Be Published 0 0 0 0 6NRY Crystal structure of human caspase-4 2019-01-24 2020-07-29 Yang, J.,Liu, Z.,Xiao, T.S. Crystal structure of human caspase-4 To Be Published 0 0 0 0 6PWY Structure of C. elegans ZK177.8, SAMHD1 ortholog 2019-07-24 2020-07-29 Maehigashi, T.,Lim, C.,Wade, L.R.,Bowen, N.,Knecht, K.,Schinazi, R.F.,Xiong, Y.,Kim, B. ZK177.8 of Caenorhabditis elegans: Aicardi-Goutieres Syndrome SAMHD1 Ortholog To Be Published 0 0 0 0 6URI 32719457 HIV-1 Nef in complex with the CD4 cytoplasmic domain and the AP2 clathrin adaptor complex 2019-10-23 2020-07-29 Kwon, Y.,Kaake, R.M.,Echeverria, I.,Suarez, M.,Karimian Shamsabadi, M.,Stoneham, C.,Ramirez, P.W.,Kress, J.,Singh, R.,Sali, A.,Krogan, N.,Guatelli, J.,Jia, X. Structural basis of CD4 downregulation by HIV-1 Nef. Nat.Struct.Mol.Biol. 2020 27 822 828 6WYI 32649175 Crystal structure of EchA19, enoyl-CoA hydratase from Mycobacterium tuberculosis 2020-05-13 2020-07-29 Bonds, A.C.,Yuan, T.,Werman, J.M.,Jang, J.,Lu, R.,Nesbitt, N.M.,Garcia-Diaz, M.,Sampson, N.S. Post-translational Succinylation ofMycobacterium tuberculosisEnoyl-CoA Hydratase EchA19 Slows Catalytic Hydration of Cholesterol Catabolite 3-Oxo-chol-4,22-diene-24-oyl-CoA. Acs Infect Dis. 2020 6 2214 2224 6PZP Crystal structure of caspase-1 in complex with VX-765 2019-08-01 2020-08-05 Yang, J.,Liu, Z.,Xiao, T.S. Crystal structure of caspase-1 in complex with VX-765 To Be Published 0 0 0 0 6XM1 32804076 SM Protein Vps45 in Complex with Qa SNARE Tlg2 2020-06-29 2020-08-19 Eisemann, T.J.,Allen, F.,Lau, K.,Shimamura, G.R.,Jeffrey, P.D.,Hughson, F.M. The Sec1/Munc18 protein Vps45 holds the Qa-SNARE Tlg2 in an open conformation. Elife 2020 9 0 0 6XMD 32804076 SM Protein Vps45 in Complex with Qa SNARE Tlg2 (1-310) 2020-06-30 2020-08-19 Eisemann, T.J.,Allen, F.,Lau, K.,Shimamura, G.R.,Jeffrey, P.D.,Hughson, F.M. The Sec1/Munc18 protein Vps45 holds the Qa-SNARE Tlg2 in an open conformation. Elife 2020 9 0 0 7JYC 35842458 Crystal Structure of SARS-CoV-2 Main Protease (3CLpro/Mpro) in Complex with Covalent Inhibitor Narlaprevir 2020-08-30 2020-09-09 Andi, B.,Kumaran, D.,Kreitler, D.F.,Soares, A.S.,Keereetaweep, J.,Jakoncic, J.,Lazo, E.O.,Shi, W.,Fuchs, M.R.,Sweet, R.M.,Shanklin, J.,Adams, P.D.,Schmidt, J.G.,Head, M.S.,McSweeney, S. Hepatitis C virus NS3/4A inhibitors and other drug-like compounds as covalent binders of SARS-CoV-2 main protease. Sci Rep 2022 12 12197 12197 6VZF 32896530 Crystal Structure of Atg11 Coiled-Coil 3 2020-02-28 2020-09-16 Margolis, H.K.,Katzenell, S.,Leary, K.A.,Ragusa, M.J. The Third Coiled Coil Domain of Atg11 Is Required for Shaping Mitophagy Initiation Sites. J.Mol.Biol. 2020 432 5752 5764 7K3T 35842458 Crystal Structure of SARS-CoV-2 Main Protease (3CLpro/Mpro) at 1.2 A Resolution and a Possible Capture of Zinc Binding Intermediate 2020-09-13 2020-09-23 Andi, B.,Kumaran, D.,Kreitler, D.F.,Soares, A.S.,Keereetaweep, J.,Jakoncic, J.,Lazo, E.O.,Shi, W.,Fuchs, M.R.,Sweet, R.M.,Shanklin, J.,Adams, P.D.,Schmidt, J.G.,Head, M.S.,McSweeney, S. Hepatitis C virus NS3/4A inhibitors and other drug-like compounds as covalent binders of SARS-CoV-2 main protease. Sci Rep 2022 12 12197 12197 7K40 35842458 Crystal Structure of SARS-CoV-2 Main Protease (3CLpro/Mpro) in Complex with Covalent Inhibitor Boceprevir at 1.35 A Resolution 2020-09-14 2020-09-23 Andi, B.,Kumaran, D.,Kreitler, D.F.,Soares, A.S.,Keereetaweep, J.,Jakoncic, J.,Lazo, E.O.,Shi, W.,Fuchs, M.R.,Sweet, R.M.,Shanklin, J.,Adams, P.D.,Schmidt, J.G.,Head, M.S.,McSweeney, S. Hepatitis C virus NS3/4A inhibitors and other drug-like compounds as covalent binders of SARS-CoV-2 main protease. Sci Rep 2022 12 12197 12197 7D2C The Crystal Structure of human PARP14 from Biortus. 2020-09-16 2020-09-30 Wang, F.,Miao, Q.,Lv, Z.,Cheng, W.,Lin, D.,Xu, X.,Tan, J. The Crystal Structure of human PARP14 from Biortus. To Be Published 0 0 0 0 7JUV 32927473 Crystal Structure of KSR2:MEK1 in complex with AMP-PNP, and allosteric MEK inhibitor APS-9-95-1 2020-08-20 2020-09-30 Khan, Z.M.,Real, A.M.,Marsiglia, W.M.,Chow, A.,Duffy, M.E.,Yerabolu, J.R.,Scopton, A.P.,Dar, A.C. Structural basis for the action of the drug trametinib at KSR-bound MEK. Nature 2020 588 509 514 7JOO 33033255 Crystal structure of ICOS in complex with antibody STIM003 and anti-kappa VHH domain 2020-08-06 2020-10-14 Rujas, E.,Cui, H.,Sicard, T.,Semesi, A.,Julien, J.P. Structural characterization of the ICOS/ICOS-L immune complex reveals high molecular mimicry by therapeutic antibodies. Nat Commun 2020 11 5066 5066 6WPH 33096918 Structure of HIV-1 Reverse Transcriptase (RT) in complex with dsDNA and (-)-FTC 2020-04-27 2020-11-04 Bertoletti, N.,Chan, A.H.,Schinazi, R.F.,Anderson, K.S. Post-Catalytic Complexes with Emtricitabine or Stavudine and HIV-1 Reverse Transcriptase Reveal New Mechanistic Insights for Nucleotide Incorporation and Drug Resistance. Molecules 2020 25 0 0 6UZM HLA-B*15:02 complexed with a synthetic peptide 2019-11-15 2020-11-18 Schutte, R.J.,Li, D.,Ostrov, D.A. HLA-B*15:02 complexed with a synthetic peptide To Be Published 0 0 0 0 6UZN HLA-B*15:02 complexed with a synthetic peptide 2019-11-15 2020-11-18 Schutte, R.J.,Li, D.,Ostrov, D.A. HLA-B*15:02 complexed with a synthetic peptide To Be Published 0 0 0 0 6UZP HLA-B*15:01 complexed with a synthetic peptide 2019-11-15 2020-11-18 Schutte, R.J.,Li, D.,Ostrov, D.A. HLA-B*15:01 complexed with a synthetic peptide To Be Published 0 0 0 0 6UZQ HLA-B*15:01 complexed with a synthetic peptide 2019-11-15 2020-11-18 Schutte, R.J.,Li, D.,Ostrov, D.A. HLA-B*15:01 complexed with a synthetic peptide To Be Published 0 0 0 0 6VB0 HLA-B*15:02 complexed with a synthetic peptide 2019-12-18 2020-11-25 Schutte, R.J.,Li, D.,Ostrov, D.A. HLA-B*15:02 complexed with a synthetic peptide To Be Published 0 0 0 0 6VB4 HLA-B*15:02 complexed with a synthetic peptide 2019-12-18 2020-11-25 Schutte, R.J.,Li, D.,Andring, J.,McKenna, R.,Ostrov, D.A. HLA-B*15:02 complexed with a synthetic peptide To Be Published 0 0 0 0 6VB5 HLA-B*15:02 complexed with a synthetic peptide 2019-12-18 2020-11-25 Schutte, R.J.,Li, D.,Ostrov, D.A. HLA-B*15:02 complexed with a synthetic peptide To Be Published 0 0 0 0 6VB6 HLA-B*15:02 complexed with a synthetic peptide 2019-12-18 2020-11-25 Schutte, R.J.,Li, D.,Ostrov, D.A. HLA-B*15:02 complexed with a synthetic peptide To Be Published 0 0 0 0 6VB7 HLA-B*15:02 complexed with a synthetic peptide 2019-12-18 2020-11-25 Schutte, R.J.,Li, D.,Ostrov, D.A. HLA-B*15:02 complexed with a synthetic peptide To Be Published 0 0 0 0 6VIU HLA-B*15:02 complexed with a synthetic peptide 2020-01-14 2020-11-25 Schutte, R.J.,Li, D.,Ostrov, D.A. HLA-B*15:02 complexed with a synthetic peptide To Be Published 0 0 0 0 7KQP 33853786 Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ADP-ribose (P43 crystal form) 2020-11-17 2020-12-09 Schuller, M.,Correy, G.J.,Gahbauer, S.,Fearon, D.,Wu, T.,Diaz, R.E.,Young, I.D.,Carvalho Martins, L.,Smith, D.H.,Schulze-Gahmen, U.,Owens, T.W.,Deshpande, I.,Merz, G.E.,Thwin, A.C.,Biel, J.T.,Peters, J.K.,Moritz, M.,Herrera, N.,Kratochvil, H.T.,Aimon, A.,Bennett, J.M.,Brandao Neto, J.,Cohen, A.E.,Dias, A.,Douangamath, A.,Dunnett, L.,Fedorov, O.,Ferla, M.P.,Fuchs, M.R.,Gorrie-Stone, T.J.,Holton, J.M.,Johnson, M.G.,Krojer, T.,Meigs, G.,Powell, A.J.,Rack, J.G.M.,Rangel, V.L.,Russi, S.,Skyner, R.E.,Smith, C.A.,Soares, A.S.,Wierman, J.L.,Zhu, K.,O'Brien, P.,Jura, N.,Ashworth, A.,Irwin, J.J.,Thompson, M.C.,Gestwicki, J.E.,von Delft, F.,Shoichet, B.K.,Fraser, J.S.,Ahel, I. Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking. Sci Adv 2021 7 0 0 7KQW 33853786 Crystal structure of SARS-CoV-2 NSP3 macrodomain (C2 crystal form, methylated) 2020-11-17 2020-12-09 Schuller, M.,Correy, G.J.,Gahbauer, S.,Fearon, D.,Wu, T.,Diaz, R.E.,Young, I.D.,Carvalho Martins, L.,Smith, D.H.,Schulze-Gahmen, U.,Owens, T.W.,Deshpande, I.,Merz, G.E.,Thwin, A.C.,Biel, J.T.,Peters, J.K.,Moritz, M.,Herrera, N.,Kratochvil, H.T.,Aimon, A.,Bennett, J.M.,Brandao Neto, J.,Cohen, A.E.,Dias, A.,Douangamath, A.,Dunnett, L.,Fedorov, O.,Ferla, M.P.,Fuchs, M.R.,Gorrie-Stone, T.J.,Holton, J.M.,Johnson, M.G.,Krojer, T.,Meigs, G.,Powell, A.J.,Rack, J.G.M.,Rangel, V.L.,Russi, S.,Skyner, R.E.,Smith, C.A.,Soares, A.S.,Wierman, J.L.,Zhu, K.,O'Brien, P.,Jura, N.,Ashworth, A.,Irwin, J.J.,Thompson, M.C.,Gestwicki, J.E.,von Delft, F.,Shoichet, B.K.,Fraser, J.S.,Ahel, I. Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking. Sci Adv 2021 7 0 0 5RVH 33853786 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000265642 2020-09-28 2020-12-16 Schuller, M.,Correy, G.J.,Gahbauer, S.,Fearon, D.,Wu, T.,Diaz, R.E.,Young, I.D.,Carvalho Martins, L.,Smith, D.H.,Schulze-Gahmen, U.,Owens, T.W.,Deshpande, I.,Merz, G.E.,Thwin, A.C.,Biel, J.T.,Peters, J.K.,Moritz, M.,Herrera, N.,Kratochvil, H.T.,Aimon, A.,Bennett, J.M.,Brandao Neto, J.,Cohen, A.E.,Dias, A.,Douangamath, A.,Dunnett, L.,Fedorov, O.,Ferla, M.P.,Fuchs, M.R.,Gorrie-Stone, T.J.,Holton, J.M.,Johnson, M.G.,Krojer, T.,Meigs, G.,Powell, A.J.,Rack, J.G.M.,Rangel, V.L.,Russi, S.,Skyner, R.E.,Smith, C.A.,Soares, A.S.,Wierman, J.L.,Zhu, K.,O'Brien, P.,Jura, N.,Ashworth, A.,Irwin, J.J.,Thompson, M.C.,Gestwicki, J.E.,von Delft, F.,Shoichet, B.K.,Fraser, J.S.,Ahel, I. Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking. Sci Adv 2021 7 0 0 5RVI 33853786 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000084843283 2020-09-28 2020-12-16 Schuller, M.,Correy, G.J.,Gahbauer, S.,Fearon, D.,Wu, T.,Diaz, R.E.,Young, I.D.,Carvalho Martins, L.,Smith, D.H.,Schulze-Gahmen, U.,Owens, T.W.,Deshpande, I.,Merz, G.E.,Thwin, A.C.,Biel, J.T.,Peters, J.K.,Moritz, M.,Herrera, N.,Kratochvil, H.T.,Aimon, A.,Bennett, J.M.,Brandao Neto, J.,Cohen, A.E.,Dias, A.,Douangamath, A.,Dunnett, L.,Fedorov, O.,Ferla, M.P.,Fuchs, M.R.,Gorrie-Stone, T.J.,Holton, J.M.,Johnson, M.G.,Krojer, T.,Meigs, G.,Powell, A.J.,Rack, J.G.M.,Rangel, V.L.,Russi, S.,Skyner, R.E.,Smith, C.A.,Soares, A.S.,Wierman, J.L.,Zhu, K.,O'Brien, P.,Jura, N.,Ashworth, A.,Irwin, J.J.,Thompson, M.C.,Gestwicki, J.E.,von Delft, F.,Shoichet, B.K.,Fraser, J.S.,Ahel, I. Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking. Sci Adv 2021 7 0 0 7KRD 33603971 Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 4-(3-chloro-5-cyanophenoxy)-3-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenyl sulfurofluoridate (JLJ702) 2020-11-19 2021-01-13 Ippolito, J.A.,Niu, H.,Bertoletti, N.,Carter, Z.J.,Jin, S.,Spasov, K.A.,Cisneros, J.A.,Valhondo, M.,Cutrona, K.J.,Anderson, K.S.,Jorgensen, W.L. Covalent Inhibition of Wild-Type HIV-1 Reverse Transcriptase Using a Fluorosulfate Warhead. Acs Med.Chem.Lett. 2021 12 249 255 7K9U 33444025 Cryptococcus neoformans Hsp90 nucleotide binding domain in complex with BUCMD00429 2020-09-29 2021-01-27 Marcyk, P.T.,LeBlanc, E.V.,Kuntz, D.A.,Xue, A.,Ortiz, F.,Trilles, R.,Bengtson, S.,Kenney, T.M.G.,Huang, D.S.,Robbins, N.,Williams, N.S.,Krysan, D.J.,Prive, G.G.,Whitesell, L.,Cowen, L.E.,Brown, L.E. Fungal-Selective Resorcylate Aminopyrazole Hsp90 Inhibitors: Optimization of Whole-Cell Anticryptococcal Activity and Insights into the Structural Origins of Cryptococcal Selectivity. J.Med.Chem. 2021 64 1139 1169 7K9V 33444025 Cryptococcus neoformans Hsp90 nucleotide binding domain in complex with BUCMD00452 2020-09-29 2021-01-27 Marcyk, P.T.,LeBlanc, E.V.,Kuntz, D.A.,Xue, A.,Ortiz, F.,Trilles, R.,Bengtson, S.,Kenney, T.M.G.,Huang, D.S.,Robbins, N.,Williams, N.S.,Krysan, D.J.,Prive, G.G.,Whitesell, L.,Cowen, L.E.,Brown, L.E. Fungal-Selective Resorcylate Aminopyrazole Hsp90 Inhibitors: Optimization of Whole-Cell Anticryptococcal Activity and Insights into the Structural Origins of Cryptococcal Selectivity. J.Med.Chem. 2021 64 1139 1169 7K9W 33444025 Cryptococcus neoformans Hsp90 nucleotide binding domain in complex with BUCMD00461 2020-09-29 2021-01-27 Marcyk, P.T.,LeBlanc, E.V.,Kuntz, D.A.,Xue, A.,Ortiz, F.,Trilles, R.,Bengtson, S.,Kenney, T.M.G.,Huang, D.S.,Robbins, N.,Williams, N.S.,Krysan, D.J.,Prive, G.G.,Whitesell, L.,Cowen, L.E.,Brown, L.E. Fungal-Selective Resorcylate Aminopyrazole Hsp90 Inhibitors: Optimization of Whole-Cell Anticryptococcal Activity and Insights into the Structural Origins of Cryptococcal Selectivity. J.Med.Chem. 2021 64 1139 1169 6UBP 33373218 Crystal structure of a photochemical intermediate of human indoleamine 2,3-dioxygenase 1 in complex with carbon monoxide and tryptophan 2019-09-12 2021-02-03 Pham, K.N.,Lewis-Ballester, A.,Yeh, S.R. Conformational Plasticity in Human Heme-Based Dioxygenases. J.Am.Chem.Soc. 2021 143 1836 1845 6VSZ 34232070 Crystal structure of a human afucosylated IgG1 Fc expressed in tobacco plants (Nicotiana benthamiana) 2020-02-12 2021-02-17 Anand, S.P.,Ding, S.,Tolbert, W.D.,Prevost, J.,Richard, J.,Gil, H.M.,Gendron-Lepage, G.,Cheung, W.F.,Wang, H.,Pastora, R.,Saxena, H.,Wakarchuk, W.,Medjahed, H.,Wines, B.D.,Hogarth, M.,Shaw, G.M.,Martin, M.A.,Burton, D.R.,Hangartner, L.,Evans, D.T.,Pazgier, M.,Cossar, D.,McLean, M.D.,Finzi, A. Enhanced Ability of Plant-Derived PGT121 Glycovariants To Eliminate HIV-1-Infected Cells. J.Virol. 2021 95 0 0 6XB9 33662397 Crystal structure of Azotobacter vinelandii 3-mercaptopropionic acid dioxygenase in complex with 3-hydroxypropionic acid 2020-06-05 2021-03-03 York, N.J.,Lockart, M.M.,Sardar, S.,Khadka, N.,Shi, W.,Stenkamp, R.E.,Zhang, J.,Kiser, P.D.,Pierce, B.S. Structure of 3-mercaptopropionic acid dioxygenase with a substrate analog reveals bidentate substrate binding at the iron center. J.Biol.Chem. 2021 296 100492 100492 6WHE 33887226 Structure of phosphomimetic Rab8a GTPase (T72E) in the GTP-bound state 2020-04-08 2021-03-10 Waschbusch, D.,Purlyte, E.,Khan, A.R. Dual arginine recognition of LRRK2 phosphorylated Rab GTPases. Biophys.J. 2021 120 1846 1855 7KG6 33636189 Structure of human PARG complexed with PARG-322 2020-10-16 2021-03-10 Brosey, C.A.,Houl, J.H.,Katsonis, P.,Balapiti-Modarage, L.P.F.,Bommagani, S.,Arvai, A.,Moiani, D.,Bacolla, A.,Link, T.,Warden, L.S.,Lichtarge, O.,Jones, D.E.,Ahmed, Z.,Tainer, J.A. Targeting SARS-CoV-2 Nsp3 macrodomain structure with insights from human poly(ADP-ribose) glycohydrolase (PARG) structures with inhibitors. Prog.Biophys.Mol.Biol. 2021 163 171 186 7KTY 35234141 Data clustering and dynamics of chymotrypsinogen average structure 2020-11-24 2021-03-10 Nguyen, T.,Phan, K.L.,Kozakov, D.,Gabelli, S.B.,Kreitler, D.F.,Andrews, L.C.,Jakoncic, J.,Sweet, R.M.,Soares, A.S.,Bernstein, H.J. A simple technique to classify diffraction data from dynamic proteins according to individual polymorphs. Acta Crystallogr D Struct Biol 2022 78 268 277 7KTZ 35234141 Data clustering and dynamics of chymotrypsinogen cluster 131 (purple) structure 2020-11-24 2021-03-10 Nguyen, T.,Phan, K.L.,Kozakov, D.,Gabelli, S.B.,Kreitler, D.F.,Andrews, L.C.,Jakoncic, J.,Sweet, R.M.,Soares, A.S.,Bernstein, H.J. A simple technique to classify diffraction data from dynamic proteins according to individual polymorphs. Acta Crystallogr D Struct Biol 2022 78 268 277 7KU0 35234141 Data clustering and dynamics of chymotrypsinogen cluster 138 (yellow) structure 2020-11-24 2021-03-10 Nguyen, T.,Phan, K.L.,Kozakov, D.,Gabelli, S.B.,Kreitler, D.F.,Andrews, L.C.,Jakoncic, J.,Sweet, R.M.,Soares, A.S.,Bernstein, H.J. A simple technique to classify diffraction data from dynamic proteins according to individual polymorphs. Acta Crystallogr D Struct Biol 2022 78 268 277 7KU1 35234141 Data clustering and dynamics of chymotrypsinogen cluster 139 (green) structure 2020-11-24 2021-03-10 Nguyen, T.,Phan, K.L.,Kozakov, D.,Gabelli, S.B.,Kreitler, D.F.,Andrews, L.C.,Jakoncic, J.,Sweet, R.M.,Soares, A.S.,Bernstein, H.J. A simple technique to classify diffraction data from dynamic proteins according to individual polymorphs. Acta Crystallogr D Struct Biol 2022 78 268 277 7KU2 35234141 Data clustering and dynamics of chymotrypsinogen clulster 140 (structure) 2020-11-24 2021-03-10 Nguyen, T.,Phan, K.L.,Kozakov, D.,Gabelli, S.B.,Kreitler, D.F.,Andrews, L.C.,Jakoncic, J.,Sweet, R.M.,Soares, A.S.,Bernstein, H.J. A simple technique to classify diffraction data from dynamic proteins according to individual polymorphs. Acta Crystallogr D Struct Biol 2022 78 268 277 7KU3 35234141 Data clustering and dynamics of chymotrypsinogen cluster 141 (cyan) structure 2020-11-24 2021-03-10 Nguyen, T.,Phan, K.L.,Kozakov, D.,Gabelli, S.B.,Kreitler, D.F.,Andrews, L.C.,Jakoncic, J.,Sweet, R.M.,Soares, A.S.,Bernstein, H.J. A simple technique to classify diffraction data from dynamic proteins according to individual polymorphs. Acta Crystallogr D Struct Biol 2022 78 268 277 6W51 33649166 Structure of the antibody fragment H2 in complex with HLA-A*02:01/p53R175H 2020-03-12 2021-03-17 Hsiue, E.H.,Wright, K.M.,Douglass, J.,Hwang, M.S.,Mog, B.J.,Pearlman, A.H.,Paul, S.,DiNapoli, S.R.,Konig, M.F.,Wang, Q.,Schaefer, A.,Miller, M.S.,Skora, A.D.,Azurmendi, P.A.,Murphy, M.B.,Liu, Q.,Watson, E.,Li, Y.,Pardoll, D.M.,Bettegowda, C.,Papadopoulos, N.,Kinzler, K.W.,Vogelstein, B.,Gabelli, S.B.,Zhou, S. Targeting a neoantigen derived from a common TP53 mutation. Science 2021 371 0 0 7KZ8 33649224 Crystal structure of substrate-binding protein Aapf from Pseudomonas sp. PDC86 2020-12-10 2021-03-17 Luo, S.,Coutinho, B.G.,Dadhwal, P.,Oda, Y.,Ren, J.,Schaefer, A.L.,Greenberg, E.P.,Harwood, C.S.,Tong, L. Structural basis for a bacterial Pip system plant effector recognition protein. Proc.Natl.Acad.Sci.USA 2021 118 0 0 7KZ9 33649224 Crystal structure of Pseudomonas sp. PDC86 substrate-binding protein Aapf in complex with a signaling molecule HEHEAA 2020-12-10 2021-03-17 Luo, S.,Coutinho, B.G.,Dadhwal, P.,Oda, Y.,Ren, J.,Schaefer, A.L.,Greenberg, E.P.,Harwood, C.S.,Tong, L. Structural basis for a bacterial Pip system plant effector recognition protein. Proc.Natl.Acad.Sci.USA 2021 118 0 0 6WB4 34819672 Microbiome-derived Acarbose Kinase Mak1 Labeled with selenomethionine 2020-03-26 2021-04-21 Balaich, J.,Estrella, M.,Wu, G.,Jeffrey, P.D.,Biswas, A.,Zhao, L.,Korennykh, A.,Donia, M.S. The human microbiome encodes resistance to the antidiabetic drug acarbose. Nature 2021 600 110 115 7LAM 33749238 Crystal structure of Campylobacter jejuni Cj0843c lytic transglycosylase in complex with N,N',N''-triacetylchitotriose 2021-01-06 2021-04-21 Kumar, V.,Mathure, S.A.,Lee, M.,Boorman, J.,Zeng, X.,Lin, J.,Hesek, D.,Lastochkin, E.,Mobashery, S.,van den Akker, F. Turnover Chemistry and Structural Characterization of the Cj0843c Lytic Transglycosylase of Campylobacter jejuni . Biochemistry 2021 60 1133 1144 7LUN 33838082 Human PARP14 (ARTD8), catalytic fragment in complex with RBN011980 2021-02-22 2021-04-21 Wigle, T.J.,Ren, Y.,Molina, J.R.,Blackwell, D.J.,Schenkel, L.B.,Swinger, K.K.,Kuplast-Barr, K.,Majer, C.R.,Church, W.D.,Lu, A.Z.,Mo, J.,Abo, R.,Cheung, A.,Dorsey, B.W.,Niepel, M.,Perl, N.R.,Vasbinder, M.M.,Keilhack, H.,Kuntz, K.W. Targeted Degradation of PARP14 Using a Heterobifunctional Small Molecule. Chembiochem 2021 22 2107 2110 6UJ8 34489470 Crystal structure of HLA-B*07:02 with wild-type IDH2 peptide 2019-10-02 2021-05-05 Hwang, M.S.,Miller, M.S.,Thirawatananond, P.,Douglass, J.,Wright, K.M.,Hsiue, E.H.,Mog, B.J.,Aytenfisu, T.Y.,Murphy, M.B.,Aitana Azurmendi, P.,Skora, A.D.,Pearlman, A.H.,Paul, S.,DiNapoli, S.R.,Konig, M.F.,Bettegowda, C.,Pardoll, D.M.,Papadopoulos, N.,Kinzler, K.W.,Vogelstein, B.,Zhou, S.,Gabelli, S.B. Structural engineering of chimeric antigen receptors targeting HLA-restricted neoantigens. Nat Commun 2021 12 5271 5271 7MF1 33932326 Crystal structure of SARS-CoV-2 receptor binding domain in complex with neutralizing antibody 47D1 2021-04-08 2021-05-12 Zhou, X.,Ma, F.,Xie, J.,Yuan, M.,Li, Y.,Shaabani, N.,Zhao, F.,Huang, D.,Wu, N.C.,Lee, C.D.,Liu, H.,Li, J.,Chen, Z.,Hong, Y.,Liu, W.H.,Xiao, N.,Burton, D.R.,Tu, H.,Li, H.,Chen, X.,Teijaro, J.R.,Wilson, I.A.,Xiao, C.,Huang, Z. Diverse immunoglobulin gene usage and convergent epitope targeting in neutralizing antibody responses to SARS-CoV-2. Cell Rep 2021 35 109109 109109 7MHF 36071812 Crystal Structure of SARS-CoV-2 Main Protease (Mpro) at 100 K 2021-04-15 2021-05-12 Ebrahim, A.,Riley, B.T.,Kumaran, D.,Andi, B.,Fuchs, M.R.,McSweeney, S.,Keedy, D.A. The tem-per-ature-dependent conformational ensemble of SARS-CoV-2 main protease (M pro ). Iucrj 2022 9 682 694 7MHG 36071812 Crystal Structure of SARS-CoV-2 Main Protease (Mpro) at 240 K 2021-04-15 2021-05-12 Ebrahim, A.,Riley, B.T.,Kumaran, D.,Andi, B.,Fuchs, M.R.,McSweeney, S.,Keedy, D.A. The tem-per-ature-dependent conformational ensemble of SARS-CoV-2 main protease (M pro ). Iucrj 2022 9 682 694 7MHH 36071812 Crystal Structure of SARS-CoV-2 Main Protease (Mpro) at 277 K 2021-04-15 2021-05-12 Ebrahim, A.,Riley, B.T.,Kumaran, D.,Andi, B.,Fuchs, M.R.,McSweeney, S.,Keedy, D.A. The tem-per-ature-dependent conformational ensemble of SARS-CoV-2 main protease (M pro ). Iucrj 2022 9 682 694 7MHI 36071812 Crystal Structure of SARS-CoV-2 Main Protease (Mpro) at 298 K 2021-04-15 2021-05-12 Ebrahim, A.,Riley, B.T.,Kumaran, D.,Andi, B.,Fuchs, M.R.,McSweeney, S.,Keedy, D.A. The tem-per-ature-dependent conformational ensemble of SARS-CoV-2 main protease (M pro ). Iucrj 2022 9 682 694 7MHJ 36071812 Crystal Structure of SARS-CoV-2 Main Protease (Mpro) at 298 K and High Humidity 2021-04-15 2021-05-12 Ebrahim, A.,Riley, B.T.,Kumaran, D.,Andi, B.,Fuchs, M.R.,McSweeney, S.,Keedy, D.A. The tem-per-ature-dependent conformational ensemble of SARS-CoV-2 main protease (M pro ). Iucrj 2022 9 682 694 7MHK 36071812 Crystal Structure of Apo/Unliganded SARS-CoV-2 Main Protease (Mpro) at 310 K 2021-04-15 2021-05-12 Ebrahim, A.,Riley, B.T.,Kumaran, D.,Andi, B.,Fuchs, M.R.,McSweeney, S.,Keedy, D.A. The tem-per-ature-dependent conformational ensemble of SARS-CoV-2 main protease (M pro ). Iucrj 2022 9 682 694 7MHL 36071812 Ensemble refinement structure of SARS-CoV-2 main protease (Mpro) at 100 K 2021-04-15 2021-05-12 Ebrahim, A.,Riley, B.T.,Kumaran, D.,Andi, B.,Fuchs, M.R.,McSweeney, S.,Keedy, D.A. The tem-per-ature-dependent conformational ensemble of SARS-CoV-2 main protease (M pro ). Iucrj 2022 9 682 694 7MHM 36071812 Ensemble refinement structure of SARS-CoV-2 main protease (Mpro) at 240 K 2021-04-15 2021-05-12 Ebrahim, A.,Riley, B.T.,Kumaran, D.,Andi, B.,Fuchs, M.R.,McSweeney, S.,Keedy, D.A. The tem-per-ature-dependent conformational ensemble of SARS-CoV-2 main protease (M pro ). Iucrj 2022 9 682 694 7MHN Ensemble refinement structure of SARS-CoV-2 main protease (Mpro) at 277 K 2021-04-15 2021-05-12 Ebrahim, A.,Riley, B.T.,Kumaran, D.,Andi, B.,Fuchs, M.R.,McSweeney, S.,Keedy, D.A. The temperature-dependent conformational ensemble of SARS-CoV-2 main protease (M pro ) Iucrj 2022 9 682 694 7MHO Ensemble refinement structure of SARS-CoV-2 main protease (Mpro) at 298 K 2021-04-15 2021-05-12 Ebrahim, A.,Riley, B.T.,Kumaran, D.,Andi, B.,Fuchs, M.R.,McSweeney, S.,Keedy, D.A. The temperature-dependent conformational ensemble of SARS-CoV-2 main protease (M pro ) Iucrj 2022 9 682 694 7MHP Ensemble refinement structure of SARS-CoV-2 main protease (Mpro) at 298 K at high humidity 2021-04-15 2021-05-12 Ebrahim, A.,Riley, B.T.,Kumaran, D.,Andi, B.,Fuchs, M.R.,McSweeney, S.,Keedy, D.A. The temperature-dependent conformational ensemble of SARS-CoV-2 main protease (M pro ) Iucrj 2022 9 682 694 7MHQ Ensemble refinement structure of SARS-CoV-2 main protease (Mpro) at 310 K 2021-04-15 2021-05-12 Ebrahim, A.,Riley, B.T.,Kumaran, D.,Andi, B.,Fuchs, M.R.,McSweeney, S.,Keedy, D.A. The temperature-dependent conformational ensemble of SARS-CoV-2 main protease (M pro ) Iucrj 2022 9 682 694 7MNG 35842458 Crystal Structure of SARS-CoV-2 Main Protease (3CLpro/Mpro) in Complex with Covalent Inhibitor VBY-825 (Partial Occupancy) 2021-04-30 2021-05-12 Andi, B.,Kumaran, D.,Kreitler, D.F.,Soares, A.S.,Keereetaweep, J.,Jakoncic, J.,Lazo, E.O.,Shi, W.,Fuchs, M.R.,Sweet, R.M.,Shanklin, J.,Adams, P.D.,Schmidt, J.G.,Head, M.S.,McSweeney, S. Hepatitis C virus NS3/4A inhibitors and other drug-like compounds as covalent binders of SARS-CoV-2 main protease. Sci Rep 2022 12 12197 12197 7MRR 35842458 Crystal Structure of SARS-CoV-2 Main Protease (3CLpro/Mpro) in Complex with Covalent Inhibitor Leupeptin 2021-05-08 2021-05-19 Andi, B.,Kumaran, D.,Kreitler, D.F.,Soares, A.S.,Keereetaweep, J.,Jakoncic, J.,Lazo, E.O.,Shi, W.,Fuchs, M.R.,Sweet, R.M.,Shanklin, J.,Adams, P.D.,Schmidt, J.G.,Head, M.S.,McSweeney, S. Hepatitis C virus NS3/4A inhibitors and other drug-like compounds as covalent binders of SARS-CoV-2 main protease. Sci Rep 2022 12 12197 12197 7MI1 34015309 X-ray structure of yeast dynein motor domain in the presence of a pyrazolo-pyrimidinone-based compound (compound 20) 2021-04-16 2021-05-26 Santarossa, C.C.,Mickolajczyk, K.J.,Steinman, J.B.,Urnavicius, L.,Chen, N.,Hirata, Y.,Fukase, Y.,Coudray, N.,Ekiert, D.C.,Bhabha, G.,Kapoor, T.M. Targeting allostery in the Dynein motor domain with small molecule inhibitors. Cell Chem Biol 2021 28 1460 0 7K88 34081480 Crystal structure of bovine RPE65 in complex with hexaethylene glycol monooctyl ether 2020-09-26 2021-06-02 Blum, E.,Zhang, J.,Zaluski, J.,Einstein, D.E.,Korshin, E.E.,Kubas, A.,Gruzman, A.,Tochtrop, G.P.,Kiser, P.D.,Palczewski, K. Rational Alteration of Pharmacokinetics of Chiral Fluorinated and Deuterated Derivatives of Emixustat for Retinal Therapy. J.Med.Chem. 2021 64 8287 8302 7K8G 34081480 Crystal structure of bovine RPE65 in complex with 4-fluoro-MB-004 and palmitate 2020-09-27 2021-06-02 Blum, E.,Zhang, J.,Zaluski, J.,Einstein, D.E.,Korshin, E.E.,Kubas, A.,Gruzman, A.,Tochtrop, G.P.,Kiser, P.D.,Palczewski, K. Rational Alteration of Pharmacokinetics of Chiral Fluorinated and Deuterated Derivatives of Emixustat for Retinal Therapy. J.Med.Chem. 2021 64 8287 8302 7MCL 34112687 Crystal structure of Staphylococcus aureus Cystathionine gamma-lyase, PLP bound 2021-04-02 2021-06-23 Shatalin, K.,Nuthanakanti, A.,Kaushik, A.,Shishov, D.,Peselis, A.,Shamovsky, I.,Pani, B.,Lechpammer, M.,Vasilyev, N.,Shatalina, E.,Rebatchouk, D.,Mironov, A.,Fedichev, P.,Serganov, A.,Nudler, E. Inhibitors of bacterial H 2 S biogenesis targeting antibiotic resistance and tolerance. Science 2021 372 1169 1175 7MCP 34112687 Crystal structure of Staphylococcus aureus Cystathionine gamma-lyase, Holoenzyme dimer 2021-04-02 2021-06-23 Shatalin, K.,Nuthanakanti, A.,Kaushik, A.,Shishov, D.,Peselis, A.,Shamovsky, I.,Pani, B.,Lechpammer, M.,Vasilyev, N.,Shatalina, E.,Rebatchouk, D.,Mironov, A.,Fedichev, P.,Serganov, A.,Nudler, E. Inhibitors of bacterial H 2 S biogenesis targeting antibiotic resistance and tolerance. Science 2021 372 1169 1175 7MCQ 34112687 Crystal structure of Staphylococcus aureus Cystathionine gamma lyase, AOAA-bound enzyme in dimeric form 2021-04-02 2021-06-23 Shatalin, K.,Nuthanakanti, A.,Kaushik, A.,Shishov, D.,Peselis, A.,Shamovsky, I.,Pani, B.,Lechpammer, M.,Vasilyev, N.,Shatalina, E.,Rebatchouk, D.,Mironov, A.,Fedichev, P.,Serganov, A.,Nudler, E. Inhibitors of bacterial H 2 S biogenesis targeting antibiotic resistance and tolerance. Science 2021 372 1169 1175 7MCT 34112687 Crystal structure of Staphylococcus aureus Cystathionine gamma lyase, Holoenzyme with bound NL1 2021-04-02 2021-06-23 Shatalin, K.,Nuthanakanti, A.,Kaushik, A.,Shishov, D.,Peselis, A.,Shamovsky, I.,Pani, B.,Lechpammer, M.,Vasilyev, N.,Shatalina, E.,Rebatchouk, D.,Mironov, A.,Fedichev, P.,Serganov, A.,Nudler, E. Inhibitors of bacterial H 2 S biogenesis targeting antibiotic resistance and tolerance. Science 2021 372 1169 1175 7MCU 34112687 Crystal structure of Staphylococcus aureus Cystathionine gamma lyase, Holoenzyme with bound NL2 2021-04-02 2021-06-23 Shatalin, K.,Nuthanakanti, A.,Kaushik, A.,Shishov, D.,Peselis, A.,Shamovsky, I.,Pani, B.,Lechpammer, M.,Vasilyev, N.,Shatalina, E.,Rebatchouk, D.,Mironov, A.,Fedichev, P.,Serganov, A.,Nudler, E. Inhibitors of bacterial H 2 S biogenesis targeting antibiotic resistance and tolerance. Science 2021 372 1169 1175 7MD0 34112687 Crystal structure of Staphylococcus aureus cystathionine gamma lyase holoenzyme in the presence of NL1F3 2021-04-02 2021-06-23 Shatalin, K.,Nuthanakanti, A.,Kaushik, A.,Shishov, D.,Peselis, A.,Shamovsky, I.,Pani, B.,Lechpammer, M.,Vasilyev, N.,Shatalina, E.,Rebatchouk, D.,Mironov, A.,Fedichev, P.,Serganov, A.,Nudler, E. Inhibitors of bacterial H 2 S biogenesis targeting antibiotic resistance and tolerance. Science 2021 372 1169 1175 7MD1 34112687 Crystal structure of Staphylococcus aureus cystathionine gamma lyase holoenzyme Y103N mutant 2021-04-02 2021-06-23 Shatalin, K.,Nuthanakanti, A.,Kaushik, A.,Shishov, D.,Peselis, A.,Shamovsky, I.,Pani, B.,Lechpammer, M.,Vasilyev, N.,Shatalina, E.,Rebatchouk, D.,Mironov, A.,Fedichev, P.,Serganov, A.,Nudler, E. Inhibitors of bacterial H 2 S biogenesis targeting antibiotic resistance and tolerance. Science 2021 372 1169 1175 7MD6 34112687 Crystal structure of Staphylococcus aureus cystathionine gamma lyase holoenzyme Y103N mutant co-crystallized with NL1 2021-04-03 2021-06-23 Shatalin, K.,Nuthanakanti, A.,Kaushik, A.,Shishov, D.,Peselis, A.,Shamovsky, I.,Pani, B.,Lechpammer, M.,Vasilyev, N.,Shatalina, E.,Rebatchouk, D.,Mironov, A.,Fedichev, P.,Serganov, A.,Nudler, E. Inhibitors of bacterial H 2 S biogenesis targeting antibiotic resistance and tolerance. Science 2021 372 1169 1175 7MD8 34112687 Crystal structure of Staphylococcus aureus cystathionine gamma lyase holoenzyme Y103N mutant co-crystallized with NL2 2021-04-03 2021-06-23 Shatalin, K.,Nuthanakanti, A.,Kaushik, A.,Shishov, D.,Peselis, A.,Shamovsky, I.,Pani, B.,Lechpammer, M.,Vasilyev, N.,Shatalina, E.,Rebatchouk, D.,Mironov, A.,Fedichev, P.,Serganov, A.,Nudler, E. Inhibitors of bacterial H 2 S biogenesis targeting antibiotic resistance and tolerance. Science 2021 372 1169 1175 7MD9 34112687 Crystal structure of Staphylococcus aureus cystathionine gamma lyase holoenzyme Y103A mutant 2021-04-03 2021-06-23 Shatalin, K.,Nuthanakanti, A.,Kaushik, A.,Shishov, D.,Peselis, A.,Shamovsky, I.,Pani, B.,Lechpammer, M.,Vasilyev, N.,Shatalina, E.,Rebatchouk, D.,Mironov, A.,Fedichev, P.,Serganov, A.,Nudler, E. Inhibitors of bacterial H 2 S biogenesis targeting antibiotic resistance and tolerance. Science 2021 372 1169 1175 7MDA 34112687 Crystal structure of Staphylococcus aureus cystathionine gamma lyase holoenzyme Y103A mutant co-crystallized with NL1 2021-04-03 2021-06-23 Shatalin, K.,Nuthanakanti, A.,Kaushik, A.,Shishov, D.,Peselis, A.,Shamovsky, I.,Pani, B.,Lechpammer, M.,Vasilyev, N.,Shatalina, E.,Rebatchouk, D.,Mironov, A.,Fedichev, P.,Serganov, A.,Nudler, E. Inhibitors of bacterial H 2 S biogenesis targeting antibiotic resistance and tolerance. Science 2021 372 1169 1175 7MDB 34112687 Crystal structure of Staphylococcus aureus cystathionine gamma lyase holoenzyme Y103A mutant co-crystallized with NL2 2021-04-03 2021-06-23 Shatalin, K.,Nuthanakanti, A.,Kaushik, A.,Shishov, D.,Peselis, A.,Shamovsky, I.,Pani, B.,Lechpammer, M.,Vasilyev, N.,Shatalina, E.,Rebatchouk, D.,Mironov, A.,Fedichev, P.,Serganov, A.,Nudler, E. Inhibitors of bacterial H 2 S biogenesis targeting antibiotic resistance and tolerance. Science 2021 372 1169 1175 6XIV 34341412 SeMet-Rns, in complex with potential inhibitor 2020-06-22 2021-06-30 Midgett, C.R.,Talbot, K.M.,Day, J.L.,Munson, G.P.,Kull, F.J. Structure of the master regulator Rns reveals an inhibitor of enterotoxigenic Escherichia coli virulence regulons. Sci Rep 2021 11 15663 15663 7N7I 34156827 X-ray crystal structure of Viperin-like enzyme from Trichoderma virens 2021-06-10 2021-06-30 Lachowicz, J.C.,Gizzi, A.S.,Almo, S.C.,Grove, T.L. Structural Insight into the Substrate Scope of Viperin and Viperin-like Enzymes from Three Domains of Life. Biochemistry 2021 60 2116 2129 7KIL 34354069 Crystal structure of the mouse lipin-1 M-Lip domain with zinc 2020-10-23 2021-07-07 Gu, W.,Gao, S.,Wang, H.,Fleming, K.D.,Hoffmann, R.M.,Yang, J.W.,Patel, N.M.,Choi, Y.M.,Burke, J.E.,Reue, K.,Airola, M.V. The middle lipin domain adopts a membrane-binding dimeric protein fold. Nat Commun 2021 12 4718 4718 7N7H 34156827 X-ray crystal structure of Viperin-like enzyme from Nematostella vectensis 2021-06-10 2021-07-07 Lachowicz, J.C.,Gizzi, A.S.,Almo, S.C.,Grove, T.L. Structural Insight into the Substrate Scope of Viperin and Viperin-like Enzymes from Three Domains of Life. Biochemistry 2021 60 2116 2129 7JFT 35662248 Self-assembly of a 3D DNA crystal lattice (4x6 junction version) containing the J2 immobile Holliday junction 2020-07-17 2021-07-14 Simmons, C.R.,MacCulloch, T.,Krepl, M.,Matthies, M.,Buchberger, A.,Crawford, I.,Sponer, J.,Sulc, P.,Stephanopoulos, N.,Yan, H. The influence of Holliday junction sequence and dynamics on DNA crystal self-assembly. Nat Commun 2022 13 3112 3112 7JJ3 35662248 Self-assembly of a 3D DNA crystal lattice (4x6 scramble junction version) containing the J16 immobile Holliday junction with R3 symmetry 2020-07-24 2021-07-14 Simmons, C.R.,MacCulloch, T.,Krepl, M.,Matthies, M.,Buchberger, A.,Crawford, I.,Sponer, J.,Sulc, P.,Stephanopoulos, N.,Yan, H. The influence of Holliday junction sequence and dynamics on DNA crystal self-assembly. Nat Commun 2022 13 3112 3112 7JLA 35662248 Self-assembly of a 3D DNA crystal lattice (4x6 scramble duplex version) containing the J16 immobile Holliday junction with R3 symmetry 2020-07-29 2021-07-14 Simmons, C.R.,MacCulloch, T.,Krepl, M.,Matthies, M.,Buchberger, A.,Crawford, I.,Sponer, J.,Sulc, P.,Stephanopoulos, N.,Yan, H. The influence of Holliday junction sequence and dynamics on DNA crystal self-assembly. Nat Commun 2022 13 3112 3112 7JPB 35662248 Self-assembly of a 3D DNA crystal lattice (4x6 duplex version) containing the J2 immobile Holliday junction 2020-08-07 2021-07-14 Simmons, C.R.,MacCulloch, T.,Krepl, M.,Matthies, M.,Buchberger, A.,Crawford, I.,Sponer, J.,Sulc, P.,Stephanopoulos, N.,Yan, H. The influence of Holliday junction sequence and dynamics on DNA crystal self-assembly. Nat Commun 2022 13 3112 3112 7JVX 34625746 Crystal structure of PTEN (aa 7-353 followed by spacer TGGGSGGTGGGSGGTGGGCY ligated to peptide pSDpTpTDpSDPENEPFDED) 2020-08-24 2021-08-04 Dempsey, D.R.,Viennet, T.,Iwase, R.,Park, E.,Henriquez, S.,Chen, Z.,Jeliazkov, J.R.,Palanski, B.A.,Phan, K.L.,Coote, P.,Gray, J.J.,Eck, M.J.,Gabelli, S.B.,Arthanari, H.,Cole, P.A. The structural basis of PTEN regulation by multi-site phosphorylation. Nat.Struct.Mol.Biol. 2021 28 858 868 7L4I 34580980 Crystal structure of a substrate-trapping variant of PPM1H phosphatase 2020-12-19 2021-08-04 Waschbusch, D.,Berndsen, K.,Lis, P.,Knebel, A.,Lam, Y.P.,Alessi, D.R.,Khan, A.R. Structural basis for the specificity of PPM1H phosphatase for Rab GTPases. Embo Rep. 2021 22 0 0 7L4J 34580980 Crystal structure of WT PPM1H phosphatase 2020-12-19 2021-08-04 Waschbusch, D.,Berndsen, K.,Lis, P.,Knebel, A.,Lam, Y.P.,Alessi, D.R.,Khan, A.R. Structural basis for the specificity of PPM1H phosphatase for Rab GTPases. Embo Rep. 2021 22 0 0 7JRE Crystal structure of EV-D68 2A protease C107A mutant 2020-08-12 2021-08-25 Liu, C.,Lee, M.-Y.,Ma, C.,Liu, W.,Wang, J. Crystal structure of EV-D68 2A protease C107A mutant To Be Published 0 0 0 0 7LPP 34620873 Crystal structure of Cryptococcus neoformans sterylglucosidase 1 with hit 1 2021-02-12 2021-09-01 Pereira de Sa, N.,Taouil, A.,Kim, J.,Clement, T.,Hoffmann, R.M.,Burke, J.E.,Rizzo, R.C.,Ojima, I.,Del Poeta, M.,Airola, M.V. Structure and inhibition of Cryptococcus neoformans sterylglucosidase to develop antifungal agents. Nat Commun 2021 12 5885 5885 7JTO 34586829 Crystal structure of Protac MS33 in complex with the WD repeat-containing protein 5 and pVHL:ElonginC:ElonginB 2020-08-18 2021-10-06 Yu, X.,Li, D.,Kottur, J.,Shen, Y.,Kim, H.S.,Park, K.S.,Tsai, Y.H.,Gong, W.,Wang, J.,Suzuki, K.,Parker, J.,Herring, L.,Kaniskan, H.U.,Cai, L.,Jain, R.,Liu, J.,Aggarwal, A.K.,Wang, G.G.,Jin, J. A selective WDR5 degrader inhibits acute myeloid leukemia in patient-derived mouse models. Sci Transl Med 2021 13 0 0 7JTP 34586829 Crystal structure of Protac MS67 in complex with the WD repeat-containing protein 5 and pVHL:ElonginC:ElonginB 2020-08-18 2021-10-06 Yu, X.,Li, D.,Kottur, J.,Shen, Y.,Kim, H.S.,Park, K.S.,Tsai, Y.H.,Gong, W.,Wang, J.,Suzuki, K.,Parker, J.,Herring, L.,Kaniskan, H.U.,Cai, L.,Jain, R.,Liu, J.,Aggarwal, A.K.,Wang, G.G.,Jin, J. A selective WDR5 degrader inhibits acute myeloid leukemia in patient-derived mouse models. Sci Transl Med 2021 13 0 0 7MOR 34678158 CRYSTAL STRUCTURE OF NATIVE BOVINE ARRESTIN 1 IN COMPLEX WITH 5-METHYLENEBIPHOSPHONATE INOSITOL PENTAKISPHAOPHATE (5-PCP IP5) 2021-05-03 2021-10-13 Sander, C.L.,Luu, J.,Kim, K.,Furkert, D.,Jang, K.,Reichenwallner, J.,Kang, M.,Lee, H.J.,Eger, B.T.,Choe, H.W.,Fiedler, D.,Ernst, O.P.,Kim, Y.J.,Palczewski, K.,Kiser, P.D. Structural evidence for visual arrestin priming via complexation of phosphoinositols. Structure 2022 30 263 0 7SEV Crystal structure of E coli contaminant protein YadF co-purified with a plant protein 2021-10-01 2021-11-03 Chai, L.,Zhu, P.,Chai, J.,Pang, C.,Andi, B.,McSweeney, S.,Shanklin, J.,Liu, Q. AlphaFold Protein Structure Database for Sequence-Independent Molecular Replacement Crystals 2021 11 0 0 7SLW Complex structure of CDYL2 with an antagonist 2021-10-25 2021-11-17 Beldar, S.,Dong, A.,Arrowsmith, C.H.,Edwards, A.M.,Min, J.,Structural Genomics Consortium (SGC) Complex structure of CDYL2 with an antagonist To Be Published 0 0 0 0 7M5C 35017502 Crystal Structure of human BAK in complex with WT BAK BH3 peptide 2021-03-23 2022-01-12 Singh, G.,Guibao, C.D.,Seetharaman, J.,Aggarwal, A.,Grace, C.R.,McNamara, D.E.,Vaithiyalingam, S.,Waddell, M.B.,Moldoveanu, T. Structural basis of BAK activation in mitochondrial apoptosis initiation. Nat Commun 2022 13 250 250 7TLF 35350600 Structure of the photoacclimated Light Harvesting Complex PE545 from Proteomonas sulcata 2022-01-18 2022-02-09 Spangler, L.C.,Yu, M.,Jeffrey, P.D.,Scholes, G.D. Controllable Phycobilin Modification: An Alternative Photoacclimation Response in Cryptophyte Algae. Acs Cent.Sci. 2022 8 340 350 7TD7 35060698 Crystal structure of an E. coli thiM riboswitch bound to thiamine, manganese ions 2021-12-30 2022-02-16 Zeller, M.J.,Nuthanakanti, A.,Li, K.,Aube, J.,Serganov, A.,Weeks, K.M. Subsite Ligand Recognition and Cooperativity in the TPP Riboswitch: Implications for Fragment-Linking in RNA Ligand Discovery. Acs Chem.Biol. 2022 17 438 448 7TDA 35060698 Crystal structure of the E. coli thiM riboswitch in complex with thiamine pyrophosphate, manganese ions 2021-12-30 2022-02-16 Zeller, M.J.,Nuthanakanti, A.,Li, K.,Aube, J.,Serganov, A.,Weeks, K.M. Subsite Ligand Recognition and Cooperativity in the TPP Riboswitch: Implications for Fragment-Linking in RNA Ligand Discovery. Acs Chem.Biol. 2022 17 438 448 7LVB 37153584 CHOLERA TOXIN B SUBUNIT WITH ATTACHED SIV EPITOPE 2021-02-24 2022-03-02 Rahman, M.A.,Becerra-Flores, M.,Patskovsky, Y.,Silva de Castro, I.,Bissa, M.,Basu, S.,Shen, X.,Williams, L.D.,Sarkis, S.,N'guessan, K.F.,LaBranche, C.,Tomaras, G.D.,Aye, P.P.,Veazey, R.,Paquin-Proulx, D.,Rao, M.,Franchini, G.,Cardozo, T. Cholera toxin B scaffolded, focused SIV V2 epitope elicits antibodies that influence the risk of SIV mac251 acquisition in macaques. Front Immunol 2023 14 1139402 1139402 7TBX 35341315 Crystal structure of D179Y KPC-2 beta-lactamase 2021-12-22 2022-03-02 Alsenani, T.A.,Viviani, S.L.,Kumar, V.,Taracila, M.A.,Bethel, C.R.,Barnes, M.D.,Papp-Wallace, K.M.,Shields, R.K.,Nguyen, M.H.,Clancy, C.J.,Bonomo, R.A.,van den Akker, F. Structural Characterization of the D179N and D179Y Variants of KPC-2 beta-Lactamase: Omega-Loop Destabilization as a Mechanism of Resistance to Ceftazidime-Avibactam. Antimicrob.Agents Chemother. 2022 66 0 0 7N0X 35069563 Rhesusized RV144 DH827 Fab bound to HIV-1 Env V2 peptide 2021-05-26 2022-04-06 Tolbert, W.D.,Nguyen, D.N.,Tuyishime, M.,Crowley, A.R.,Chen, Y.,Jha, S.,Goodman, D.,Bekker, V.,Mudrak, S.V.,DeVico, A.L.,Lewis, G.K.,Theis, J.F.,Pinter, A.,Moody, M.A.,Easterhoff, D.,Wiehe, K.,Pollara, J.,Saunders, K.O.,Tomaras, G.D.,Ackerman, M.,Ferrari, G.,Pazgier, M. Structure and Fc-Effector Function of Rhesusized Variants of Human Anti-HIV-1 IgG1s. Front Immunol 2021 12 787603 787603 7SEU Crystal structure of E coli contaminant protein YncE co-purified with a plant protein 2021-10-01 2022-04-20 Chai, L.,Zhu, P.,Chai, J.,Pang, C.,Andi, B.,McSweeney, S.,Shanklin, J.,Liu, Q. AlphaFold Protein Structure Database for Sequence-Independent Molecular Replacement Crystals 2021 11 0 0 7TJA 35350600 Structure of the Light Harvesting Complex PE545 from Proteomonas sulcata 2022-01-15 2022-04-20 Spangler, L.C.,Yu, M.,Jeffrey, P.D.,Scholes, G.D. Controllable Phycobilin Modification: An Alternative Photoacclimation Response in Cryptophyte Algae. Acs Cent.Sci. 2022 8 340 350 7N29 35733246 Structure of NAD kinase 2021-05-28 2022-05-04 Du, J.,Estrella, M.,Solorio-Kirpichyan, K.,Jeffrey, P.D.,Korennykh, A. Structure of human NADK2 reveals atypical assembly and regulation of NAD kinases from animal mitochondria. Proc.Natl.Acad.Sci.USA 2022 119 0 0 7UQ1 35490779 The X-ray crystal structure of the N-terminal domain of Staphylococcus aureus Fatty Acid Kinase A (FakA, residues 1-208) in complex with AMP and a single Mg ion at the dinuclear binding site 2022-04-18 2022-05-11 Subramanian, C.,Cuypers, M.G.,Radka, C.D.,White, S.W.,Rock, C.O. Domain architecture and catalysis of the Staphylococcus aureus fatty acid kinase. J.Biol.Chem. 2022 298 101993 101993 7TZR 35561226 Crystal structure of the E. coli thiM riboswitch bound to N-methyl-1-(quinoxalin-6-yl)methanamine (compound 16) 2022-02-16 2022-05-25 Zeller, M.J.,Favorov, O.,Li, K.,Nuthanakanti, A.,Hussein, D.,Michaud, A.,Lafontaine, D.A.,Busan, S.,Serganov, A.,Aube, J.,Weeks, K.M. SHAPE-enabled fragment-based ligand discovery for RNA. Proc.Natl.Acad.Sci.USA 2022 119 0 0 7TZS 35561226 Crystal structure of the E. coli thiM riboswitch in complex with quinoxalin-6-ylmethanamine (compound 17) 2022-02-16 2022-05-25 Zeller, M.J.,Favorov, O.,Li, K.,Nuthanakanti, A.,Hussein, D.,Michaud, A.,Lafontaine, D.A.,Busan, S.,Serganov, A.,Aube, J.,Weeks, K.M. SHAPE-enabled fragment-based ligand discovery for RNA. Proc.Natl.Acad.Sci.USA 2022 119 0 0 7TZU 35561226 Crystal structure of the E. coli thiM riboswitch bound to 1-(4-(piperazin-1-yl)pyridin-3-yl)-N-(quinoxalin-6-ylmethyl)methanamine (linked compound 38) 2022-02-16 2022-05-25 Zeller, M.J.,Favorov, O.,Li, K.,Nuthanakanti, A.,Hussein, D.,Michaud, A.,Lafontaine, D.A.,Busan, S.,Serganov, A.,Aube, J.,Weeks, K.M. SHAPE-enabled fragment-based ligand discovery for RNA. Proc.Natl.Acad.Sci.USA 2022 119 0 0 7MB4 35729165 SARS-CoV-2 Main Protease (Mpro) C145A in Complex with Cleavage Site Nsp4/5 (P6-P1) 2021-03-31 2022-06-22 Shaqra, A.M.,Zvornicanin, S.N.,Huang, Q.Y.J.,Lockbaum, G.J.,Knapp, M.,Tandeske, L.,Bakan, D.T.,Flynn, J.,Bolon, D.N.A.,Moquin, S.,Dovala, D.,Kurt Yilmaz, N.,Schiffer, C.A. Defining the substrate envelope of SARS-CoV-2 main protease to predict and avoid drug resistance. Nat Commun 2022 13 3556 3556 7MB5 35729165 SARS-CoV-2 Main Protease (Mpro) C145A in Complex with Cleavage Site Nsp5/6 (P6-P1) 2021-03-31 2022-06-22 Shaqra, A.M.,Zvornicanin, S.N.,Huang, Q.Y.J.,Lockbaum, G.J.,Knapp, M.,Tandeske, L.,Bakan, D.T.,Flynn, J.,Bolon, D.N.A.,Moquin, S.,Dovala, D.,Kurt Yilmaz, N.,Schiffer, C.A. Defining the substrate envelope of SARS-CoV-2 main protease to predict and avoid drug resistance. Nat Commun 2022 13 3556 3556 7MB6 35729165 SARS-CoV-2 Main Protease (Mpro) C145A in Complex with Cleavage Site Nsp6/7 (P6-P1) 2021-03-31 2022-06-22 Shaqra, A.M.,Zvornicanin, S.N.,Huang, Q.Y.J.,Lockbaum, G.J.,Knapp, M.,Tandeske, L.,Bakan, D.T.,Flynn, J.,Bolon, D.N.A.,Moquin, S.,Dovala, D.,Kurt Yilmaz, N.,Schiffer, C.A. Defining the substrate envelope of SARS-CoV-2 main protease to predict and avoid drug resistance. Nat Commun 2022 13 3556 3556 7MB7 35729165 SARS-CoV-2 Main Protease (Mpro) C145A in Complex with Cleavage Site Nsp7/8 (P6-P1) 2021-03-31 2022-06-22 Shaqra, A.M.,Zvornicanin, S.N.,Huang, Q.Y.J.,Lockbaum, G.J.,Knapp, M.,Tandeske, L.,Bakan, D.T.,Flynn, J.,Bolon, D.N.A.,Moquin, S.,Dovala, D.,Kurt Yilmaz, N.,Schiffer, C.A. Defining the substrate envelope of SARS-CoV-2 main protease to predict and avoid drug resistance. Nat Commun 2022 13 3556 3556 7MB8 35729165 SARS-CoV-2 Main Protease (Mpro) C145A in Complex with Cleavage Site Nsp8/9 (P6-P1) 2021-03-31 2022-06-22 Shaqra, A.M.,Zvornicanin, S.N.,Huang, Q.Y.J.,Lockbaum, G.J.,Knapp, M.,Tandeske, L.,Bakan, D.T.,Flynn, J.,Bolon, D.N.A.,Moquin, S.,Dovala, D.,Kurt Yilmaz, N.,Schiffer, C.A. Defining the substrate envelope of SARS-CoV-2 main protease to predict and avoid drug resistance. Nat Commun 2022 13 3556 3556 7MB9 35729165 SARS-CoV-2 Main Protease (Mpro) C145A in Complex with Cleavage Site Nsp10/11 (P6-P1) 2021-03-31 2022-06-22 Shaqra, A.M.,Zvornicanin, S.N.,Huang, Q.Y.J.,Lockbaum, G.J.,Knapp, M.,Tandeske, L.,Bakan, D.T.,Flynn, J.,Bolon, D.N.A.,Moquin, S.,Dovala, D.,Kurt Yilmaz, N.,Schiffer, C.A. Defining the substrate envelope of SARS-CoV-2 main protease to predict and avoid drug resistance. Nat Commun 2022 13 3556 3556 5SP1 36598939 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC001472868186 2022-06-09 2022-07-13 Gahbauer, S.,Correy, G.J.,Schuller, M.,Ferla, M.P.,Doruk, Y.U.,Rachman, M.,Wu, T.,Diolaiti, M.,Wang, S.,Neitz, R.J.,Fearon, D.,Radchenko, D.S.,Moroz, Y.S.,Irwin, J.J.,Renslo, A.R.,Taylor, J.C.,Gestwicki, J.E.,von Delft, F.,Ashworth, A.,Ahel, I.,Shoichet, B.K.,Fraser, J.S. Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2. Proc.Natl.Acad.Sci.USA 2023 120 0 0 5SP2 36598939 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000579359572 - (R) and (S) isomers 2022-06-09 2022-07-13 Gahbauer, S.,Correy, G.J.,Schuller, M.,Ferla, M.P.,Doruk, Y.U.,Rachman, M.,Wu, T.,Diolaiti, M.,Wang, S.,Neitz, R.J.,Fearon, D.,Radchenko, D.S.,Moroz, Y.S.,Irwin, J.J.,Renslo, A.R.,Taylor, J.C.,Gestwicki, J.E.,von Delft, F.,Ashworth, A.,Ahel, I.,Shoichet, B.K.,Fraser, J.S. Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2. Proc.Natl.Acad.Sci.USA 2023 120 0 0 5SP3 36598939 PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000450476923 - (S,R) isomer 2022-06-09 2022-07-13 Gahbauer, S.,Correy, G.J.,Schuller, M.,Ferla, M.P.,Doruk, Y.U.,Rachman, M.,Wu, T.,Diolaiti, M.,Wang, S.,Neitz, R.J.,Fearon, D.,Radchenko, D.S.,Moroz, Y.S.,Irwin, J.J.,Renslo, A.R.,Taylor, J.C.,Gestwicki, J.E.,von Delft, F.,Ashworth, A.,Ahel, I.,Shoichet, B.K.,Fraser, J.S. Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2. Proc.Natl.Acad.Sci.USA 2023 120 0 0 7T63 35867834 Crystal structure of a delta 6 18:0-ACP desaturase from Thunbergia laurifolia 2021-12-13 2022-07-13 Gan, L.,Park, K.,Chai, J.,Updike, E.M.,Kim, H.,Voshall, A.,Behera, S.,Yu, X.H.,Cai, Y.,Zhang, C.,Wilson, M.A.,Mower, J.P.,Moriyama, E.N.,Zhang, C.,Kaewsuwan, S.,Liu, Q.,Shanklin, J.,Cahoon, E.B. Divergent evolution of extreme production of variant plant monounsaturated fatty acids. Proc.Natl.Acad.Sci.USA 2022 119 0 0 7RJR Crystal structure of human Bromodomain containing protein 4 (BRD4) in complex with BCLTF1 2021-07-21 2022-08-03 Wagner, S.,Fedorov, E.,Sudhamalla, B.,Jnawali, H.N.,Debiec, R.,Ghosh, A.,Islam, K. Uncovering the Bromodomain Interactome using Site-Specific Azide-Acetyllysine Photochemistry, Proteomic Profiling and Structural Characterization To Be Published 0 0 0 0 7TGS 36163383 Structure of Cyclophilin D Peptidyl-Prolyl Isomerase Domain bound to Macrocyclic Inhibitor JOMBt 2022-01-09 2022-08-24 Peterson, A.A.,Rangwala, A.M.,Thakur, M.K.,Ward, P.S.,Hung, C.,Outhwaite, I.R.,Chan, A.I.,Usanov, D.L.,Mootha, V.K.,Seeliger, M.A.,Liu, D.R. Discovery and molecular basis of subtype-selective cyclophilin inhibitors. Nat.Chem.Biol. 2022 18 1184 1195 7TGT 36163383 Structure of Cyclophilin D Peptidyl-Prolyl Isomerase Domain bound to Macrocyclic Inhibitor A26 2022-01-09 2022-08-24 Peterson, A.A.,Rangwala, A.M.,Thakur, M.K.,Ward, P.S.,Hung, C.,Outhwaite, I.R.,Chan, A.I.,Usanov, D.L.,Mootha, V.K.,Seeliger, M.A.,Liu, D.R. Discovery and molecular basis of subtype-selective cyclophilin inhibitors. Nat.Chem.Biol. 2022 18 1184 1195 7TGU 36163383 Structure of Cyclophilin D Peptidyl-Prolyl Isomerase Domain bound to Macrocyclic Inhibitor B1 2022-01-09 2022-08-24 Peterson, A.A.,Rangwala, A.M.,Thakur, M.K.,Ward, P.S.,Hung, C.,Outhwaite, I.R.,Chan, A.I.,Usanov, D.L.,Mootha, V.K.,Seeliger, M.A.,Liu, D.R. Discovery and molecular basis of subtype-selective cyclophilin inhibitors. Nat.Chem.Biol. 2022 18 1184 1195 7TGV 36163383 Structure of Cyclophilin D Peptidyl-Prolyl Isomerase Domain bound to Macrocyclic Inhibitor B2 2022-01-09 2022-08-24 Peterson, A.A.,Rangwala, A.M.,Thakur, M.K.,Ward, P.S.,Hung, C.,Outhwaite, I.R.,Chan, A.I.,Usanov, D.L.,Mootha, V.K.,Seeliger, M.A.,Liu, D.R. Discovery and molecular basis of subtype-selective cyclophilin inhibitors. Nat.Chem.Biol. 2022 18 1184 1195 7TH1 36163383 Structure of Cyclophilin D Peptidyl-Prolyl Isomerase Domain bound to Macrocyclic Inhibitor B3 2022-01-10 2022-08-24 Peterson, A.A.,Rangwala, A.M.,Thakur, M.K.,Ward, P.S.,Hung, C.,Outhwaite, I.R.,Chan, A.I.,Usanov, D.L.,Mootha, V.K.,Seeliger, M.A.,Liu, D.R. Discovery and molecular basis of subtype-selective cyclophilin inhibitors. Nat.Chem.Biol. 2022 18 1184 1195 7TH6 36163383 Structure of Cyclophilin D Peptidyl-Prolyl Isomerase Domain bound to Macrocyclic Inhibitor B21 2022-01-10 2022-08-24 Peterson, A.A.,Rangwala, A.M.,Thakur, M.K.,Ward, P.S.,Hung, C.,Outhwaite, I.R.,Chan, A.I.,Usanov, D.L.,Mootha, V.K.,Seeliger, M.A.,Liu, D.R. Discovery and molecular basis of subtype-selective cyclophilin inhibitors. Nat.Chem.Biol. 2022 18 1184 1195 7TH7 36163383 Structure of Cyclophilin D Peptidyl-Prolyl Isomerase Domain bound to Macrocyclic Inhibitor B23 2022-01-10 2022-08-24 Peterson, A.A.,Rangwala, A.M.,Thakur, M.K.,Ward, P.S.,Hung, C.,Outhwaite, I.R.,Chan, A.I.,Usanov, D.L.,Mootha, V.K.,Seeliger, M.A.,Liu, D.R. Discovery and molecular basis of subtype-selective cyclophilin inhibitors. Nat.Chem.Biol. 2022 18 1184 1195 7TW7 36075969 Structure of nsp14 N7-MethylTransferase domain fused with TELSAM bound to SAM 2022-02-06 2022-09-07 Kottur, J.,Rechkoblit, O.,Quintana-Feliciano, R.,Sciaky, D.,Aggarwal, A.K. High-resolution structures of the SARS-CoV-2 N7-methyltransferase inform therapeutic development. Nat.Struct.Mol.Biol. 2022 29 850 853 7TW8 36075969 Structure of nsp14 N7-MethylTransferase domain fused with TELSAM bound to SAH 2022-02-06 2022-09-07 Kottur, J.,Rechkoblit, O.,Quintana-Feliciano, R.,Sciaky, D.,Aggarwal, A.K. High-resolution structures of the SARS-CoV-2 N7-methyltransferase inform therapeutic development. Nat.Struct.Mol.Biol. 2022 29 850 853 8CWP 36065600 X-ray crystal structure of NTHi Protein D bound to a putative glycerol moiety 2022-05-19 2022-09-28 Jones, S.P.,Cook, K.H.,Holmquist, M.L.,Almekinder, L.J.,Delaney, A.M.,Charles, R.,Labbe, N.,Perdue, J.,Jackson, N.,Pichichero, M.E.,Kaur, R.,Michel, L.V.,Gleghorn, M.L. Vaccine target and carrier molecule nontypeable Haemophilus influenzae protein D dimerizes like the close Escherichia coli GlpQ homolog but unlike other known homolog dimers. Proteins 2023 91 161 170 7S4E 36202813 Crystal Structure of ligand ACBi1 in complex with bromodomain of human Smarca2 and pVHL:ElonginC:ElonginB complex 2021-09-08 2022-10-05 Dixon, T.,MacPherson, D.,Mostofian, B.,Dauzhenka, T.,Lotz, S.,McGee, D.,Shechter, S.,Shrestha, U.R.,Wiewiora, R.,McDargh, Z.A.,Pei, F.,Pal, R.,Ribeiro, J.V.,Wilkerson, T.,Sachdeva, V.,Gao, N.,Jain, S.,Sparks, S.,Li, Y.,Vinitsky, A.,Zhang, X.,Razavi, A.M.,Kolossvary, I.,Imbriglio, J.,Evdokimov, A.,Bergeron, L.,Zhou, W.,Adhikari, J.,Ruprecht, B.,Dickson, A.,Xu, H.,Sherman, W.,Izaguirre, J.A. Predicting the structural basis of targeted protein degradation by integrating molecular dynamics simulations with structural mass spectrometry. Nat Commun 2022 13 5884 5884 8E8T 36128717 Structure of the short LOR domain of human AASS 2022-08-25 2022-10-05 Leandro, J.,Khamrui, S.,Suebsuwong, C.,Chen, P.J.,Secor, C.,Dodatko, T.,Yu, C.,Sanchez, R.,DeVita, R.J.,Houten, S.M.,Lazarus, M.B. Characterization and structure of the human lysine-2-oxoglutarate reductase domain, a novel therapeutic target for treatment of glutaric aciduria type 1. Open Biology 2022 12 220179 220179 7MAV SARS-CoV-2 Main Protease (Mpro) in Complex with Covalent Inhibitor dFFCit-yne 2021-03-31 2022-10-12 Lockbaum, G.J.,Schiffer, C.A. SARS-CoV-2 Main Protease (Mpro) in Complex with Covalent Inhibitor dFFCit-yne To Be Published 0 0 0 0 7MAW SARS-CoV-2 Main Protease (Mpro) in Complex with Covalent Inhibitor SM129 2021-03-31 2022-10-12 Lockbaum, G.J.,Schiffer, C.A. SARS-CoV-2 Main Protease (Mpro) in Complex with Covalent Inhibitor SM129 To Be Published 0 0 0 0 7MAX SARS-CoV-2 Main Protease (Mpro) in Complex with Covalent Inhibitor SM137 2021-03-31 2022-10-12 Lockbaum, G.J.,Schiffer, C.A. SARS-CoV-2 Main Protease (Mpro) in Complex with Covalent Inhibitor SM137 To Be Published 0 0 0 0 7MAZ SARS-CoV-2 Main Protease (Mpro) in Complex with Covalent Inhibitor SM139 2021-03-31 2022-10-12 Lockbaum, G.J.,Schiffer, C.A. SARS-CoV-2 Main Protease (Mpro) in Complex with Covalent Inhibitor SM139 To Be Published 0 0 0 0 7MB0 SARS-CoV-2 Main Protease (Mpro) in Complex with Covalent Inhibitor SM141 2021-03-31 2022-10-12 Lockbaum, G.J.,Schiffer, C.A. SARS-CoV-2 Main Protease (Mpro) in Complex with Covalent Inhibitor SM141 To Be Published 0 0 0 0 7MB1 SARS-CoV-2 Main Protease (Mpro) in Complex with Covalent Inhibitor SM143 2021-03-31 2022-10-12 Lockbaum, G.J.,Schiffer, C.A. SARS-CoV-2 Main Protease (Mpro) in Complex with Covalent Inhibitor SM143 To Be Published 0 0 0 0 7MB2 SARS-CoV-2 Main Protease (Mpro) in Complex with Covalent Inhibitor SM144 2021-03-31 2022-10-12 Lockbaum, G.J.,Schiffer, C.A. SARS-CoV-2 Main Protease (Mpro) in Complex with Covalent Inhibitor SM144 To Be Published 0 0 0 0 7MB3 SARS-CoV-2 Main Protease (Mpro) in Complex with Covalent Inhibitor SM145 2021-03-31 2022-10-12 Lockbaum, G.J.,Schiffer, C.A. SARS-CoV-2 Main Protease (Mpro) in Complex with Covalent Inhibitor SM145 To Be Published 0 0 0 0 7RZD 37353482 CRYSTAL STRUCTURE OF HLA-B*07:02 IN COMPLEX WITH MLL(747-755) PEPTIDE 2021-08-27 2022-11-02 Patskovsky, Y.,Natarajan, A.,Patskovska, L.,Nyovanie, S.,Joshi, B.,Morin, B.,Brittsan, C.,Huber, O.,Gordon, S.,Michelet, X.,Schmitzberger, F.,Stein, R.B.,Findeis, M.A.,Hurwitz, A.,Van Dijk, M.,Chantzoura, E.,Yague, A.S.,Pollack Smith, D.,Buell, J.S.,Underwood, D.,Krogsgaard, M. Molecular mechanism of phosphopeptide neoantigen immunogenicity. Nat Commun 2023 14 3763 3763 7RZJ 37353482 CRYSTAL STRUCTURE OF HLA-B*07:02 IN COMPLEX WITH MLL(747-755) PHOSPHOPEPTIDE 2021-08-27 2022-11-02 Patskovsky, Y.,Natarajan, A.,Patskovska, L.,Nyovanie, S.,Joshi, B.,Morin, B.,Brittsan, C.,Huber, O.,Gordon, S.,Michelet, X.,Schmitzberger, F.,Stein, R.B.,Findeis, M.A.,Hurwitz, A.,Van Dijk, M.,Chantzoura, E.,Yague, A.S.,Pollack Smith, D.,Buell, J.S.,Underwood, D.,Krogsgaard, M. Molecular mechanism of phosphopeptide neoantigen immunogenicity. Nat Commun 2023 14 3763 3763 7S79 37353482 STRUCTURE OF HLA-B*07:02 IN COMPLEX WITH SYNTHETIC PHOSPHONO-MLL PEPTIDE ANALOG 2021-09-15 2022-11-02 Patskovsky, Y.,Natarajan, A.,Patskovska, L.,Nyovanie, S.,Joshi, B.,Morin, B.,Brittsan, C.,Huber, O.,Gordon, S.,Michelet, X.,Schmitzberger, F.,Stein, R.B.,Findeis, M.A.,Hurwitz, A.,Van Dijk, M.,Chantzoura, E.,Yague, A.S.,Pollack Smith, D.,Buell, J.S.,Underwood, D.,Krogsgaard, M. Molecular mechanism of phosphopeptide neoantigen immunogenicity. Nat Commun 2023 14 3763 3763 7S7D 37353482 STRUCTURE OF HLA-B*07:02 IN COMPLEX WITH SYNTHETIC SULFO-MLL PEPTIDE ANALOG 2021-09-15 2022-11-02 Patskovsky, Y.,Natarajan, A.,Patskovska, L.,Nyovanie, S.,Joshi, B.,Morin, B.,Brittsan, C.,Huber, O.,Gordon, S.,Michelet, X.,Schmitzberger, F.,Stein, R.B.,Findeis, M.A.,Hurwitz, A.,Van Dijk, M.,Chantzoura, E.,Yague, A.S.,Pollack Smith, D.,Buell, J.S.,Underwood, D.,Krogsgaard, M. Molecular mechanism of phosphopeptide neoantigen immunogenicity. Nat Commun 2023 14 3763 3763 7S7E 37353482 STRUCTURE OF HLA-B*07:02 IN COMPLEX WITH DOT1L(998-1006) PEPTIDE 2021-09-15 2022-11-02 Patskovsky, Y.,Natarajan, A.,Patskovska, L.,Nyovanie, S.,Joshi, B.,Morin, B.,Brittsan, C.,Huber, O.,Gordon, S.,Michelet, X.,Schmitzberger, F.,Stein, R.B.,Findeis, M.A.,Hurwitz, A.,Van Dijk, M.,Chantzoura, E.,Yague, A.S.,Pollack Smith, D.,Buell, J.S.,Underwood, D.,Krogsgaard, M. Molecular mechanism of phosphopeptide neoantigen immunogenicity. Nat Commun 2023 14 3763 3763 7S7F 37353482 STRUCTURE OF HLA-B*07:02 IN COMPLEX WITH DOT1L(998-1006) PHOSPHOPEPTIDE 2021-09-15 2022-11-02 Patskovsky, Y.,Natarajan, A.,Patskovska, L.,Nyovanie, S.,Joshi, B.,Morin, B.,Brittsan, C.,Huber, O.,Gordon, S.,Michelet, X.,Schmitzberger, F.,Stein, R.B.,Findeis, M.A.,Hurwitz, A.,Van Dijk, M.,Chantzoura, E.,Yague, A.S.,Pollack Smith, D.,Buell, J.S.,Underwood, D.,Krogsgaard, M. Molecular mechanism of phosphopeptide neoantigen immunogenicity. Nat Commun 2023 14 3763 3763 7S8A 37353482 STRUCTURE OF HLA-B*07:02 IN COMPLEX WITH MLL(747-755) PHOSPHOPEPTIDE, CUBIC CRYSTAL FORM 2021-09-17 2022-11-02 Patskovsky, Y.,Natarajan, A.,Patskovska, L.,Nyovanie, S.,Joshi, B.,Morin, B.,Brittsan, C.,Huber, O.,Gordon, S.,Michelet, X.,Schmitzberger, F.,Stein, R.B.,Findeis, M.A.,Hurwitz, A.,Van Dijk, M.,Chantzoura, E.,Yague, A.S.,Pollack Smith, D.,Buell, J.S.,Underwood, D.,Krogsgaard, M. Molecular mechanism of phosphopeptide neoantigen immunogenicity. Nat Commun 2023 14 3763 3763 7S8J 37353482 PHOSPHOPEPTIDE-SPECIFIC LC13 TCR, ORTHORHOMBIC CRYSTAL FORM 2021-09-17 2022-11-02 Patskovsky, Y.,Natarajan, A.,Patskovska, L.,Nyovanie, S.,Joshi, B.,Morin, B.,Brittsan, C.,Huber, O.,Gordon, S.,Michelet, X.,Schmitzberger, F.,Stein, R.B.,Findeis, M.A.,Hurwitz, A.,Van Dijk, M.,Chantzoura, E.,Yague, A.S.,Pollack Smith, D.,Buell, J.S.,Underwood, D.,Krogsgaard, M. Molecular mechanism of phosphopeptide neoantigen immunogenicity. Nat Commun 2023 14 3763 3763 8EN9 TehA native-SAD structure determined at 5 keV with a helium environment 2022-09-29 2022-11-02 Karasawa, A.,Andi, B.,Fuchs, M.R.,Shi, W.,McSweeney, S.,Hendrickson, W.A.,Liu, Q. Multi-crystal native-SAD phasing at 5 keV with a helium environment Iucrj 2022 9 768 777 8ENA Thaumatin native-SAD structure determined at 5 keV with a helium environmet 2022-09-29 2022-11-02 Karasawa, A.,Andi, B.,Fuchs, M.R.,Shi, W.,McSweeney, S.,Hendrickson, W.A.,Liu, Q. Multi-crystal native-SAD phasing at 5 keV with a helium environment Iucrj 2022 9 768 777 7UKW 36518696 EGFR(T790M/V948R) in complex with Lazertinib (YH25448) 2022-04-02 2022-11-23 Heppner, D.E.,Wittlinger, F.,Beyett, T.S.,Shaurova, T.,Urul, D.A.,Buckley, B.,Pham, C.D.,Schaeffner, I.K.,Yang, B.,Ogboo, B.C.,May, E.W.,Schaefer, E.M.,Eck, M.J.,Laufer, S.A.,Hershberger, P.A. Structural Basis for Inhibition of Mutant EGFR with Lazertinib (YH25448). Acs Med.Chem.Lett. 2022 13 1856 1863 7UMW 36188352 Crystal structure of E. Coli FabI in complex with NAD and Fabimycin ((S,E)-3-(7-amino-8-oxo-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepin-3-yl)-N-methyl-N-((3-methylbenzofuran-2-yl)methyl)acrylamide) 2022-04-08 2022-12-14 Parker, E.N.,Cain, B.N.,Hajian, B.,Ulrich, R.J.,Geddes, E.J.,Barkho, S.,Lee, H.Y.,Williams, J.D.,Raynor, M.,Caridha, D.,Zaino, A.,Rohde, J.M.,Zak, M.,Shekhar, M.,Munoz, K.A.,Rzasa, K.M.,Temple, E.R.,Hunt, D.,Jin, X.,Vuong, C.,Pannone, K.,Kelly, A.M.,Mulligan, M.P.,Lee, K.K.,Lau, G.W.,Hung, D.T.,Hergenrother, P.J. An Iterative Approach Guides Discovery of the FabI Inhibitor Fabimycin, a Late-Stage Antibiotic Candidate with In Vivo Efficacy against Drug-Resistant Gram-Negative Infections Acs Cent.Sci. 2022 8 1362 1362 7UYK 36534810 Structure of RNF31 in complex with FP06655, a Helicon Polypeptide 2022-05-06 2022-12-28 Li, K.,Tokareva, O.S.,Thomson, T.M.,Wahl, S.C.T.,Travaline, T.L.,Ramirez, J.D.,Choudary, S.K.,Agarwal, S.,Walkup 4th, W.G.,Olsen, T.J.,Brennan, M.J.,Verdine, G.L.,McGee, J.H. De novo mapping of alpha-helix recognition sites on protein surfaces using unbiased libraries. Proc.Natl.Acad.Sci.USA 2022 119 0 0 7REZ MYCOBACTERIUM ABSCESSUS TRNA METHYLTRANSFERASE IN COMPLEX WITH S-ADENOSYL-L-HOMOCYSTEINE 2021-07-13 2023-01-18 Prucha, G.R.,Ismail, M.,Suske, A.,Perez, A.,Bolen, R.,Jayaraman, S.,Stojanoff, V.,Halloran, J. Crystal structure of divalent Mg+2 dependent Mycobacterium abscessus tRNA (m1 G37) Methyltransferase (TrmD) To Be Published 0 0 0 0 7REZ MYCOBACTERIUM ABSCESSUS TRNA METHYLTRANSFERASE IN COMPLEX WITH S-ADENOSYL-L-HOMOCYSTEINE 2021-07-13 2023-01-18 Prucha, G.R.,Ismail, M.,Suske, A.,Perez, A.,Bolen, R.,Jayaraman, S.,Stojanoff, V.,Halloran, J. Crystal structure of divalent Mg+2 dependent Mycobacterium abscessus tRNA (m1 G37) Methyltransferase (TrmD) To Be Published 0 0 0 0 7U7H 35760102 Cysteate acyl-ACP transferase from Alistipes finegoldii 2022-03-07 2023-01-18 Radka, C.D.,Miller, D.J.,Frank, M.W.,Rock, C.O. Biochemical characterization of the first step in sulfonolipid biosynthesis in Alistipes finegoldii. J.Biol.Chem. 2022 298 102195 102195 7UR2 36609407 Crystal structure of the Sec14 domain of the RhoGEF Kalirin 2022-04-21 2023-01-18 Li, Y.,Pustovalova, Y.,Doukov, T.I.,Hoch, J.C.,Mains, R.E.,Eipper, B.A.,Hao, B. Structure of the Sec14 domain of Kalirin reveals a distinct class of lipid-binding module in RhoGEFs. Nat Commun 2023 14 96 96 8EEF 36662673 C. ammoniagenes monoamine oxidase (MAO) bound to octopamine 2022-09-07 2023-02-01 Muellers, S.N.,Tararina, M.A.,Kuzmanovic, U.,Galagan, J.E.,Allen, K.N. Structural Insights into the Substrate Range of a Bacterial Monoamine Oxidase. Biochemistry 2023 62 851 862 8EEG 36662673 C. ammoniagenes monoamine oxidase (MAO) bound to dopamine 2022-09-07 2023-02-01 Muellers, S.N.,Tararina, M.A.,Kuzmanovic, U.,Galagan, J.E.,Allen, K.N. Structural Insights into the Substrate Range of a Bacterial Monoamine Oxidase. Biochemistry 2023 62 851 862 8EEO 36662673 C. ammoniagenes monoamine oxidase bound to cadaverine 2022-09-07 2023-02-01 Muellers, S.N.,Tararina, M.A.,Kuzmanovic, U.,Galagan, J.E.,Allen, K.N. Structural Insights into the Substrate Range of a Bacterial Monoamine Oxidase. Biochemistry 2023 62 851 862 7XX1 36317101 Crystal structure of SARS-CoV-2 N-NTD 2022-05-27 2023-02-08 Luan, X.,Li, X.,Li, Y.,Su, G.,Yin, W.,Jiang, Y.,Xu, N.,Wang, F.,Cheng, W.,Jin, Y.,Zhang, L.,Xu, H.E.,Xue, Y.,Zhang, S. Antiviral drug design based on structural insights into the N-terminal domain and C-terminal domain of the SARS-CoV-2 nucleocapsid protein. Sci Bull (Beijing) 2022 67 2327 2335 7UM8 36188352 Crystal structure of E. Coli FabI in complex with NAD and (R,E)-3-(7-amino-8-oxo-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepin-3-yl)-N-methyl-N-((3-methylbenzofuran-2-yl)methyl)acrylamide 2022-04-06 2023-02-15 Parker, E.N.,Cain, B.N.,Hajian, B.,Ulrich, R.J.,Geddes, E.J.,Barkho, S.,Lee, H.Y.,Williams, J.D.,Raynor, M.,Caridha, D.,Zaino, A.,Rohde, J.M.,Zak, M.,Shekhar, M.,Munoz, K.A.,Rzasa, K.M.,Temple, E.R.,Hunt, D.,Jin, X.,Vuong, C.,Pannone, K.,Kelly, A.M.,Mulligan, M.P.,Lee, K.K.,Lau, G.W.,Hung, D.T.,Hergenrother, P.J. An Iterative Approach Guides Discovery of the FabI Inhibitor Fabimycin, a Late-Stage Antibiotic Candidate with In Vivo Efficacy against Drug-Resistant Gram-Negative Infections Acs Cent.Sci. 2022 8 1362 1362 7UMX 36188352 Crystal structure of Acinetobacter baumannii FabI in complex with NAD and (R,E)-3-(7-amino-8-oxo-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepin-3-yl)-N-methyl-N-((3-methylbenzofuran-2-yl)methyl)acrylamide 2022-04-08 2023-02-15 Parker, E.N.,Cain, B.N.,Hajian, B.,Ulrich, R.J.,Geddes, E.J.,Barkho, S.,Lee, H.Y.,Williams, J.D.,Raynor, M.,Caridha, D.,Zaino, A.,Rohde, J.M.,Zak, M.,Shekhar, M.,Munoz, K.A.,Rzasa, K.M.,Temple, E.R.,Hunt, D.,Jin, X.,Vuong, C.,Pannone, K.,Kelly, A.M.,Mulligan, M.P.,Lee, K.K.,Lau, G.W.,Hung, D.T.,Hergenrother, P.J. An Iterative Approach Guides Discovery of the FabI Inhibitor Fabimycin, a Late-Stage Antibiotic Candidate with In Vivo Efficacy against Drug-Resistant Gram-Negative Infections Acs Cent.Sci. 2022 8 1362 1362 7UMY 36188352 Crystal structure of Acinetobacter baumannii FabI in complex with NAD and Fabimycin ((S,E)-3-(7-amino-8-oxo-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepin-3-yl)-N-methyl-N-((3-methylbenzofuran-2-yl)methyl)acrylamide) 2022-04-08 2023-02-15 Parker, E.N.,Cain, B.N.,Hajian, B.,Ulrich, R.J.,Geddes, E.J.,Barkho, S.,Lee, H.Y.,Williams, J.D.,Raynor, M.,Caridha, D.,Zaino, A.,Rohde, J.M.,Zak, M.,Shekhar, M.,Munoz, K.A.,Rzasa, K.M.,Temple, E.R.,Hunt, D.,Jin, X.,Vuong, C.,Pannone, K.,Kelly, A.M.,Mulligan, M.P.,Lee, K.K.,Lau, G.W.,Hung, D.T.,Hergenrother, P.J. An Iterative Approach Guides Discovery of the FabI Inhibitor Fabimycin, a Late-Stage Antibiotic Candidate with In Vivo Efficacy against Drug-Resistant Gram-Negative Infections Acs Cent.Sci. 2022 8 1362 1362 8F10 Structure of the MDM2 P53 binding domain in complex with H102, an all-D Helicon Polypeptide 2022-11-04 2023-02-15 Callahan, A.J.,Gandhesiri, S.,Travaline, T.L.,Lozano Salazar, L.,Hanna, S.,Lee, Y.-C.,Li, K.,Tokareva, O.S.,Swiecicki, J.-M.,Loas, A.,Verdine, G.L.,McGee, J.H.,Pentelute, B.L. Single-Shot Flow Synthesis of D-Proteins for Mirror-Image Phage Display Chemrxiv 2023 0 0 0 8F94 37599788 Structure of an alternating AT 16-mer: 5'-GCTGGATATATCCAGC-3 2022-11-23 2023-02-22 Ogbonna, E.N.,Paul, A.,Farahat, A.A.,Terrell, J.R.,Mineva, E.,Ogbonna, V.,Boykin, D.W.,Wilson, W.D. X-ray Structure Characterization of the Selective Recognition of AT Base Pair Sequences. Acs Bio Med Chem Au 2023 3 335 348 8FB4 37599788 Structure of an alternating AT 16-mer bound by diamidine DB1476: 5'-GCTGGATATATCCAGC-3 2022-11-29 2023-02-22 Ogbonna, E.N.,Paul, A.,Farahat, A.A.,Terrell, J.R.,Mineva, E.,Ogbonna, V.,Boykin, D.W.,Wilson, W.D. X-ray Structure Characterization of the Selective Recognition of AT Base Pair Sequences. Acs Bio Med Chem Au 2023 3 335 348 8F2E 36801935 Crystal Structure of the CoV-Y domain of SARS-CoV-2 Nonstructural Protein 3 2022-11-07 2023-03-08 Li, Y.,Pustovalova, Y.,Shi, W.,Gorbatyuk, O.,Sreeramulu, S.,Schwalbe, H.,Hoch, J.C.,Hao, B. Crystal structure of the CoV-Y domain of SARS-CoV-2 nonstructural protein 3. Sci Rep 2023 13 2890 2890 7U5Z 36871704 Crystal Structure of HIV-1 Reverse Transcriptase in Complex with JLJ353 2022-03-03 2023-03-15 Carter, Z.J.,Hollander, K.,Spasov, K.A.,Anderson, K.S.,Jorgensen, W.L. Design, synthesis, and biological testing of biphenylmethyloxazole inhibitors targeting HIV-1 reverse transcriptase. Bioorg.Med.Chem.Lett. 2023 84 129216 129216 8E3N 36848571 Crystal structure of pregnane X receptor ligand binding domain complexed with rifamycin S 2022-08-17 2023-03-15 Lin, W.,Huber, A.D.,Poudel, S.,Li, Y.,Seetharaman, J.,Miller, D.J.,Chen, T. Structure-guided approach to modulate small molecule binding to a promiscuous ligand-activated protein. Proc.Natl.Acad.Sci.USA 2023 120 0 0 8F8V 37202422 Crystal structure of Nb.X0 2022-11-22 2023-03-29 Gupta, A.,Kao, K.S.,Yamin, R.,Oren, D.A.,Goldgur, Y.,Du, J.,Lollar, P.,Sundberg, E.J.,Ravetch, J.V. Mechanism of glycoform specificity and in vivo protection by an anti-afucosylated IgG nanobody. Nat Commun 2023 14 2853 2853 7UJV 38418569 Structure of PHD2 in complex with HIF2a-CODD 2022-03-31 2023-04-05 Ferens, F.G.,Taber, C.C.,Stuart, S.,Hubert, M.,Tarade, D.,Lee, J.E.,Ohh, M. Deficiency in PHD2-mediated hydroxylation of HIF2 alpha underlies Pacak-Zhuang syndrome. Commun Biol 2024 7 240 240 7UTT Structure of Non-hydrolyzable ATP (ApCpp) binds to Cyclic GMP AMP synthase (cGAS) through Mn coordination 2022-04-27 2023-05-03 Wu, S.,Gabelli, S.B.,Sohn, J.S. Structure of Non-hydrolyzable ATP (ApCpp) binds to Cyclic GMP AMP synthase (cGAS) through Mn coordination To Be Published 0 0 0 0 7UUX ATP binds to Cyclic GMP AMP synthase (cGAS) through Mg coordination 2022-04-29 2023-05-03 Wu, S.,Gabelli, S.B.,Sohn, J.S. ATP binds to Cyclic GMP AMP synthase (cGAS) through Mg coordination To Be Published 0 0 0 0 8E0P 37155902 Crystal structure of mouse APCDD1 in fusion with engineered MBP 2022-08-09 2023-05-03 Hsieh, F.L.,Chang, T.H.,Gabelli, S.B.,Nathans, J. Structure of WNT inhibitor adenomatosis polyposis coli down-regulated 1 (APCDD1), a cell-surface lipid-binding protein. Proc.Natl.Acad.Sci.USA 2023 120 0 0 8FN3 Crystal structure of human DNA polymerase eta incorporating dITP across dC 2022-12-26 2023-05-03 Jung, H. Crystal structure of human DNA polymerase eta incorporating dITP across dC To Be Published 0 0 0 0 8FO6 37068230 Nucleotide-free structure of a functional construct of eukaryotic elongation factor 2 kinase. 2022-12-29 2023-05-03 Piserchio, A.,Long, K.J.,Browning, L.S.,Bohanon, A.L.,Isiorho, E.A.,Dalby, K.N.,Ghose, R. ADP enhances the allosteric activation of eukaryotic elongation factor 2 kinase by calmodulin. Proc.Natl.Acad.Sci.USA 2023 120 0 0 8FOG Crystal structure of human DNA polymerase eta incorporating dITP across dT 2022-12-30 2023-05-03 Jung, H. Crystal structure of human DNA polymerase eta incorporating dITP across dT To Be Published 0 0 0 0 7UXW Structure of ATP and GTP bind to Cyclic GMP AMP synthase (cGAS) through Mg coordination 2022-05-06 2023-05-10 Wu, S.,Gabelli, S.B.,Sohn, J.S. ATP and GTP bind to Cyclic GMP AMP synthase (cGAS) through Mg coordination To Be Published 0 0 0 0 7UYQ Structure of GTP binds to Cyclic GMP AMP synthase (cGAS) through Mg coordination 2022-05-07 2023-05-10 Wu, S.,Gabelli, S.B.,Sohn, J.S. Structure of GTP binds to Cyclic GMP AMP synthase (cGAS) through Mg coordination To Be Published 0 0 0 0 7UZR Structure of Ternary Complex of cGAS with dsDNA and Bound 5 -pppG(2 ,5 )pG 2022-05-09 2023-05-10 Wu, S.,Gabelli, S.B.,Sohn, J.S. Structure of Ternary Complex of cGAS with dsDNA and Bound 5 -pppG(2 ,5 )pG To Be Published 0 0 0 0 7V0C Structure of Ternary Complex of cGAS with dsDNA and Bound 5 -pppG(2 ,5 )pG 2022-05-10 2023-05-10 Wu, S.,Gabelli, S.B.,Sohn, J.S. Structure of Ternary Complex of cGAS with dsDNA and Bound 5 -pppG(2 ,5 )pG To Be Published 0 0 0 0 8E0R 37155902 Crystal structure of mouse APCDD1 in P21 space group 2022-08-09 2023-05-10 Hsieh, F.L.,Chang, T.H.,Gabelli, S.B.,Nathans, J. Structure of WNT inhibitor adenomatosis polyposis coli down-regulated 1 (APCDD1), a cell-surface lipid-binding protein. Proc.Natl.Acad.Sci.USA 2023 120 0 0 8E0W 37155902 Crystal structure of mouse APCDD1 in P1 space group 2022-08-09 2023-05-10 Hsieh, F.L.,Chang, T.H.,Gabelli, S.B.,Nathans, J. Structure of WNT inhibitor adenomatosis polyposis coli down-regulated 1 (APCDD1), a cell-surface lipid-binding protein. Proc.Natl.Acad.Sci.USA 2023 120 0 0 8GFG 37209283 Crystal structure of soluble lytic transglycosylase Cj0843 of Campylobacter jejuni in complex with Z7912 inhibitor 2023-03-08 2023-05-24 Kumar, V.,Boorman, J.,Greenlee, W.J.,Zeng, X.,Lin, J.,van den Akker, F. Exploring the inhibition of the soluble lytic transglycosylase Cj0843c of Campylobacter jejuni via targeting different sites with different scaffolds. Protein Sci. 2023 32 0 0 8GM4 37172726 Functional construct of the Eukaryotic elongation factor 2 kinase bound to an ATP-competitive inhibitor 2023-03-24 2023-05-31 Piserchio, A.,Isiorho, E.A.,Dalby, K.N.,Ghose, R. Structure of the complex between calmodulin and a functional construct of eukaryotic elongation factor 2 kinase bound to an ATP-competitive inhibitor. J.Biol.Chem. 2023 299 104813 104813 8GM5 37172726 Functional construct of the Eukaryotic elongation factor 2 kinase bound to Calmodulin, ADP and to the A-484954 inhibitor and showing two conformations for the 498-520 loop 2023-03-24 2023-05-31 Piserchio, A.,Isiorho, E.A.,Dalby, K.N.,Ghose, R. Structure of the complex between calmodulin and a functional construct of eukaryotic elongation factor 2 kinase bound to an ATP-competitive inhibitor. J.Biol.Chem. 2023 299 104813 104813 8EKU 37352101 Human PU.1 ETS-Domain (165-270) Bound to d(AATAAATGGAATGGGG) 2022-09-22 2023-07-05 Terrell, J.R.,Taylor, S.J.,Schneider, A.L.,Lu, Y.,Vernon, T.N.,Xhani, S.,Gumpper, R.H.,Luo, M.,Wilson, W.D.,Steidl, U.,Poon, G.M.K. DNA selection by the master transcription factor PU.1. Cell Rep 2023 42 112671 112671 8EM9 37352101 Human PU.1 ETS-Domain (165-270) Bound to d(AATAGGAGAAGTAGGG) 2022-09-27 2023-07-05 Terrell, J.R.,Taylor, S.J.,Schneider, A.L.,Lu, Y.,Vernon, T.N.,Xhani, S.,Gumpper, R.H.,Luo, M.,Wilson, W.D.,Steidl, U.,Poon, G.M.K. DNA selection by the master transcription factor PU.1. Cell Rep 2023 42 112671 112671 8FRJ 37523415 Structure of nsp14 N7-MethylTransferase domain fused with TELSAM bound to SGC0946 2023-01-07 2023-07-26 Kottur, J.,White, K.M.,Rodriguez, M.L.,Rechkoblit, O.,Quintana-Feliciano, R.,Nayar, A.,Garcia-Sastre, A.,Aggarwal, A.K. Structures of SARS-CoV-2 N7-methyltransferase with DOT1L and PRMT7 inhibitors provide a platform for new antivirals. Plos Pathog. 2023 19 0 0 8SU5 37449555 F198T epi-Isozizaene Synthase: complex with 3 Mg2+, inorganic pyrophosphate, and benzyl triethyl ammonium cation 2023-05-11 2023-07-26 Eaton, S.A.,Christianson, D.W. Reprogramming the Cyclization Cascade of epi -Isozizaene Synthase to Generate Alternative Terpene Products. Biochemistry 2023 62 2301 2313 8G2T 37750722 CRYSTAL STRUCTURE OF THE KPC-2 D179N VARIANT IN COMPLEX WITH RELEBACTAM (IMINE HYDROLYSIS INTERMEDIATE) 2023-02-06 2023-08-09 Alsenani, T.A.,Viviani, S.L.,Papp-Wallace, K.M.,Bonomo, R.A.,van den Akker, F. Exploring avibactam and relebactam inhibition of Klebsiella pneumoniae carbapenemase D179N variant: role of the Omega loop-held deacylation water. Antimicrob.Agents Chemother. 2023 67 0 0 8SDR 37850746 Crystal structure of PDC-3 beta-lactamase in complex with the boronic acid inhibitor LP-06 2023-04-07 2023-08-16 Mack, A.R.,Kumar, V.,Taracila, M.A.,Mojica, M.F.,O'Shea, M.,Schinabeck, W.,Silver, G.,Hujer, A.M.,Papp-Wallace, K.M.,Chen, S.,Haider, S.,Caselli, E.,Prati, F.,van den Akker, F.,Bonomo, R.A. Natural protein engineering in the Omega-loop: the role of Y221 in ceftazidime and ceftolozane resistance in Pseudomonas -derived cephalosporinase. Antimicrob.Agents Chemother. 2023 0 0 0 8SDS 37850746 Crystal structure of PDC-3 Y221H beta-lactamase in complex with the boronic acid inhibitor LP-06 2023-04-07 2023-08-16 Mack, A.R.,Kumar, V.,Taracila, M.A.,Mojica, M.F.,O'Shea, M.,Schinabeck, W.,Silver, G.,Hujer, A.M.,Papp-Wallace, K.M.,Chen, S.,Haider, S.,Caselli, E.,Prati, F.,van den Akker, F.,Bonomo, R.A. Natural protein engineering in the Omega-loop: the role of Y221 in ceftazidime and ceftolozane resistance in Pseudomonas -derived cephalosporinase. Antimicrob.Agents Chemother. 2023 67 0 0 8SDV 37850746 Crystal structure of PDC-3 Y221H beta-lactamase in complex with the boronic acid inhibitor S02030 2023-04-07 2023-08-16 Mack, A.R.,Kumar, V.,Taracila, M.A.,Mojica, M.F.,O'Shea, M.,Schinabeck, W.,Silver, G.,Hujer, A.M.,Papp-Wallace, K.M.,Chen, S.,Haider, S.,Caselli, E.,Prati, F.,van den Akker, F.,Bonomo, R.A. Natural protein engineering in the Omega-loop: the role of Y221 in ceftazidime and ceftolozane resistance in Pseudomonas -derived cephalosporinase. Antimicrob.Agents Chemother. 2023 67 0 0 8SZU 37624144 Structure of Kdac1-Citarinostat complex from Acinetobacter baumannii 2023-05-30 2023-09-06 Watson, P.R.,Christianson, D.W. Structure and Function of Kdac1, a Class II Deacetylase from the Multidrug-Resistant Pathogen Acinetobacter baumannii . Biochemistry 2023 62 2689 2699 8EE2 Crystal Structure of Nanobody VHH219 Bound to Its Antigen PA14 Cif 2022-09-06 2023-09-13 Simard, A.R.,Madden, D.R. Crystal Structure of Nanobody VHH219 Bound to Its Antigen PA14 Cif To Be Published 0 0 0 0 8EHV Kelch domain of human KEAP1 bound to Nrf2 cyclic peptide, c[DhA-GDPET(bAla)E] 2022-09-14 2023-09-20 Muellers, S.N.,Allen, K.N.,Whitty, A. Machine-learning analysis of molecular dynamics simulations to elucidate the effect of strain and preorganization on conformational modes of motion in cyclic peptides To Be Published 0 0 0 0 8GKR Crystal structure of human DNA polymerase eta incorporating 5F-dUTP across dA 2023-03-20 2023-09-20 Jung, H. Crystal structure of human DNA polymerase eta incorporating 5F-dUTP across dA To Be Published 0 0 0 0 8GML Crystal structure of human DNA polymerase eta incorporating 5F-dUTP across dG 2023-03-26 2023-09-20 Jung, H. Crystal structure of human DNA polymerase eta incorporating 5F-dUTP across dA To Be Published 0 0 0 0 8SKI Crystal structure of human DNA polymerase eta incorporating 5F-dUTP across HX 2023-04-19 2023-09-20 Jung, H. Crystal structure of human DNA polymerase eta incorporating 5F-dUTP across dA To Be Published 0 0 0 0 8TQ0 Crystal structure of Danio rerio histone deacetylase 6 catalytic domain 2 complexed with (R)-Lipoic Acid 2023-08-06 2023-09-20 Watson, P.R.,Goulart Stollmaier, J.,Christianson, D.W. Crystal structure of Danio reroof histone deacetylase 6 catalytic domain 2 complexed with (R)-Lipoic Acid To be published 0 0 0 0 8EJR Kelch domain of human KEAP1 bound to Nrf2 linear peptide, Ac-GDPETGE-NH2 2022-09-18 2023-09-27 Muellers, S.N.,Allen, K.N.,Whitty, A. The benefit of cyclization: a comparison of cyclic and linear peptide inhibitors of the KEAP1/Nrf2 protein-protein interaction To Be Published 0 0 0 0 8E1C Crystal Structure of Nanobody VHH222 Specific for PA14 Cif 2022-08-10 2023-10-04 Simard, A.R.,Madden, D.R. Crystal Structure of Nanobody VHH222 Specific for PA14 Cif To Be Published 0 0 0 0 8E2N Crystal Structure of Nanobody VHH113 Specific for PA14 Cif 2022-08-15 2023-10-04 Simard, A.R.,Madden, D.R. Crystal Structure of Nanobody VHH113 Specific for PA14 Cif To Be Published 0 0 0 0 8ELN Crystal Structure of Nanobody VHH222 Bound to Its Antigen PA14 Cif 2022-09-26 2023-10-18 Simard, A.R.,Madden, D.R. Crystal Structure of Nanobody VHH222 Bound to Its Antigen PA14 Cif To Be Published 0 0 0 0 8SWU 37812583 Structure of Clostridium perfringens PNP bound to transition state analog IMMUCILLIN H and sulfate 2023-05-19 2023-10-18 Minnow, Y.V.T.,Schramm, V.L.,Almo, S.C.,Ghosh, A. Phosphate Binding in PNP Alters Transition-State Analogue Affinity and Subunit Cooperativity. Biochemistry 2023 62 3116 3125 8D3E Crystal structure of human Apoptosis-Inducing Factor (AIF) W196A mutant complexed with 6-fluoroquinolin-4-amine 2022-06-01 2023-11-08 Brosey, C.A.,Link, T.,Shen, R.,Moiani, D.,Burnett, K.,Hura, G.,Jones, D.E.,Tainer, J.A. Integrating early structural selection into chemical library screening for drug discovery with high-throughput small-angle X-ray scattering (SAXS) To Be Published 0 0 0 0 8D3G Crystal structure of human Apoptosis-Inducing Factor (AIF) W196A mutant complexed with 6-chloroquinolin-4-amine 2022-06-01 2023-11-08 Brosey, C.A.,Link, T.,Shen, R.,Moiani, D.,Burnett, K.,Hura, G.,Jones, D.E.,Tainer, J.A. Integrating early structural selection into chemical library screening for drug discovery with high-throughput small-angle X-ray scattering (SAXS) To Be Published 0 0 0 0 8D3H Crystal structure of human Apoptosis-Inducing Factor (AIF) W196A mutant complexed with 7-chloroquinolin-4-amine 2022-06-01 2023-11-08 Brosey, C.A.,Link, T.,Shen, R.,Moiani, D.,Burnett, K.,Hura, G.,Jones, D.E.,Tainer, J.A. Integrating early structural selection into chemical library screening for drug discovery with high-throughput small-angle X-ray scattering (SAXS) To Be Published 0 0 0 0 8D3I Crystal structure of human Apoptosis-Inducing Factor (AIF) W196A mutant complexed with quinolin-4-amine 2022-06-01 2023-11-08 Brosey, C.A.,Link, T.,Shen, R.,Moiani, D.,Burnett, K.,Hura, G.,Jones, D.E.,Tainer, J.A. Integrating early structural selection into chemical library screening for drug discovery with high-throughput small-angle X-ray scattering (SAXS) To Be Published 0 0 0 0 8FT4 Multicrystal structure of Na+, leucine-bound LeuT determined at 5 keV 2023-01-11 2023-11-22 Karasawa, A.,Liu, H.,Quick, M.,Hendrickson, W.A.,Liu, Q. Crystallographic characterization of sodium ions in a bacterial leucine/sodium symporter To be Published 0 0 0 0 8FT5 Crystal structure of LeuT soaked with Crown-5 2023-01-11 2023-11-22 Karasawa, A.,Liu, H.,Quick, M.,Hendrickson, W.A.,Liu, Q. Crystallographic characterization of sodium ions in a bacterial leucine/sodium symporter To be Published 0 0 0 0 8SMJ 38042148 Chimeric ETS-domain of murine PU.1 harboring the corresponding beta-strand 3 (S3) residues from murine Ets-1 in complex with d(AATAAGCGGAATGGGG) 2023-04-26 2023-11-29 Vernon, T.N.,Terrell, J.R.,Albrecht, A.V.,Germann, M.W.,Wilson, W.D.,Poon, G.M.K. Dissection of integrated readout reveals the structural thermodynamics of DNA selection by transcription factors. Structure 2024 32 83 0 8V1P CRYSTAL STRUCTURE OF GID4 IN COMPLEX WITH UBF9092 2023-11-21 2023-12-06 Dong, C.,Dong, A.,Calabrese, M.,Wang, F.,Owen, D.,Arrowsmith, C.H.,Edwards, A.M.,Min, J. CRYSTAL STRUCTURE OF GID4 IN COMPLEX WITH UBF9092 To be published 0 0 0 0 8F2T Antibody Fab directed against SARS-CoV-2 Spike Protein Receptor Binding Domain (RBD) 2022-11-08 2023-12-13 Chen, J.C.-H. Antibody Fab directed against SARS-CoV-2 Spike Protein Receptor Binding Domain (RBD) To Be Published 0 0 0 0 8F2V Antibody Fab directed against SARS-CoV-2 Spike Protein Receptor Binding Domain (RBD) 2022-11-08 2023-12-13 Chen, J.C.-H. Antibody Fab directed against SARS-CoV-2 Spike Protein Receptor Binding Domain (RBD) To Be Published 0 0 0 0 8G20 37902787 Crystal Structure of Danio rerio histone deacetylase 6 catalytic domain 2 complexed with inhibitor Mz327 2023-02-03 2023-12-13 Sinatra, L.,Vogelmann, A.,Friedrich, F.,Tararina, M.A.,Neuwirt, E.,Colcerasa, A.,Konig, P.,Toy, L.,Yesiloglu, T.Z.,Hilscher, S.,Gaitzsch, L.,Papenkordt, N.,Zhai, S.,Zhang, L.,Romier, C.,Einsle, O.,Sippl, W.,Schutkowski, M.,Gross, O.,Bendas, G.,Christianson, D.W.,Hansen, F.K.,Jung, M.,Schiedel, M. Development of First-in-Class Dual Sirt2/HDAC6 Inhibitors as Molecular Tools for Dual Inhibition of Tubulin Deacetylation. J.Med.Chem. 2023 66 14787 14814 8TBO 37987645 Sequence specific (AATT) orientation of netropsin molecules at a unique minor groove binding site (position1) within a self-assembled 3D DNA lattice (4x5) 2023-06-29 2023-12-20 Simmons, C.R.,Buchberger, A.,Henry, S.J.W.,Novacek, A.,Fahmi, N.E.,MacCulloch, T.,Stephanopoulos, N.,Yan, H. Site-Specific Arrangement and Structure Determination of Minor Groove Binding Molecules in Self-Assembled Three-Dimensional DNA Crystals. J.Am.Chem.Soc. 2023 145 26075 26085 8TC6 37987645 Sequence specific (AATT and TGTCA) orientation of netropsin and ImPyPy molecules at two unique minor groove binding sites within a self-assembled 3D DNA lattice (4x5) 2023-06-29 2023-12-20 Simmons, C.R.,Buchberger, A.,Henry, S.J.W.,Novacek, A.,Fahmi, N.E.,MacCulloch, T.,Stephanopoulos, N.,Yan, H. Site-Specific Arrangement and Structure Determination of Minor Groove Binding Molecules in Self-Assembled Three-Dimensional DNA Crystals. J.Am.Chem.Soc. 2023 145 26075 26085 8ECC Structure of Ternary Complex of cGAS with dsDNA and Bound 5-pppI(2,5)pA 2022-09-01 2024-01-17 Wu, S.,Sohn, J. Structure of Ternary Complex of cGAS with dsDNA and Bound 5-pppI(2,5)pA To Be Published 0 0 0 0 8FV3 38378740 EGFR(T790M/V948R) in complex with compound 1 (LN4503) 2023-01-18 2024-01-17 Wittlinger, F.,Ogboo, B.C.,Shevchenko, E.,Damghani, T.,Pham, C.D.,Schaeffner, I.K.,Oligny, B.T.,Chitnis, S.P.,Beyett, T.S.,Rasch, A.,Buckley, B.,Urul, D.A.,Shaurova, T.,May, E.W.,Schaefer, E.M.,Eck, M.J.,Hershberger, P.A.,Poso, A.,Laufer, S.A.,Heppner, D.E. Linking ATP and allosteric sites to achieve superadditive binding with bivalent EGFR kinase inhibitors. Commun Chem 2024 7 38 38 8TPG 38192109 Synthesis, X-Ray Crystallographic and Biological Activities of Covalent, Non-Peptidic Inhibitors of SARS-CoV-2 Main Protease 2023-08-04 2024-01-24 Ashraf-Uz-Zaman, M.,Chua, T.K.,Li, X.,Yao, Y.,Moku, B.K.,Mishra, C.B.,Avadhanula, V.,Piedra, P.A.,Song, Y. Design, Synthesis, X-ray Crystallography, and Biological Activities of Covalent, Non-Peptidic Inhibitors of SARS-CoV-2 Main Protease. Acs Infect Dis. 2024 10 715 731 8VCW 38215281 X-Ray Crystal Structure of the biotin synthase from B. obeum 2023-12-14 2024-01-24 Lachowicz, J.C.,Lennox-Hvenekilde, D.,Myling-Petersen, N.,Salomonsen, B.,Verkleij, G.,Acevedo-Rocha, C.G.,Caddell, B.,Gronenberg, L.S.,Almo, S.C.,Sommer, M.O.A.,Genee, H.J.,Grove, T.L. Discovery of a Biotin Synthase That Utilizes an Auxiliary 4Fe-5S Cluster for Sulfur Insertion. J.Am.Chem.Soc. 2024 146 1860 1873 8FUH Rubrerythrin from B. pseudomallei: apo form 2023-01-17 2024-01-31 Monteiro, D.C.F.,Snell, M.E.,Budziszewski, G.R.,Bowman, S.E.J. Rubrerythrin from B. pseudomallei: apo form To Be Published 0 0 0 0 8FVV Rubrerythrin from B. pseudomallei: iron-bound 2023-01-19 2024-01-31 Monteiro, D.C.F.,Snell, M.E.,Budziszewski, G.R.,Bowman, S.E.J. Rubrerythrin from B. pseudomallei: iron-bound To Be Published 0 0 0 0 8FXD Rubrerythrin from B. pseudomallei: manganese-bound 2023-01-24 2024-02-07 Monteiro, D.C.F.,Snell, M.E.,Budziszewski, G.R.,Bowman, S.E.J. Rubrerythrin from B. pseudomallei: manganese-bound To Be Published 0 0 0 0 8TBN Tricomplex of RMC-7977, KRAS G12S, and CypA 2023-06-28 2024-02-07 Tomlinson, A.C.A.,Chen, A.,Knox, J.E.,Yano, J.K. Concurrent inhibition of oncogenic and wild-type RAS-GTP for cancer therapy To Be Published 0 0 0 0 8VPO 38295270 X-Ray Crystal Structure of TigE from Paramaledivibacter caminithermalis 2024-01-16 2024-02-07 Lien, Y.,Lachowicz, J.C.,Mendauletova, A.,Zizola, C.,Ngendahimana, T.,Kostenko, A.,Eaton, S.S.,Latham, J.A.,Grove, T.L. Structural, Biochemical, and Bioinformatic Basis for Identifying Radical SAM Cyclopropyl Synthases. Acs Chem.Biol. 2024 19 370 379 8U1F 38300868 FGFR2 Kinase Domain Bound to Irreversible Inhibitor Cmpd 10 2023-08-31 2024-02-14 Schonherr, H.,Ayaz, P.,Taylor, A.M.,Casaletto, J.B.,Toure, B.B.,Moustakas, D.T.,Hudson, B.M.,Valverde, R.,Zhao, S.,O'Hearn, P.J.,Foster, L.,Sharon, D.A.,Garfinkle, S.,Giordanetto, F.,Lescarbeau, A.,Kurukulasuriya, R.,Gerami-Moayed, N.,Maglic, D.,Bruderek, K.,Naik, G.,Gunaydin, H.,Mader, M.M.,Boezio, A.A.,McLean, T.H.,Chen, R.,Wang, Y.,Shaw, D.E.,Watters, J.,Bergstrom, D.A. Discovery of lirafugratinib (RLY-4008), a highly selective irreversible small-molecule inhibitor of FGFR2. Proc.Natl.Acad.Sci.USA 2024 121 0 0 8GBF Crystal structure of human DNA polymerase eta incorporating syn-ITP across dT 2023-02-25 2024-02-28 Jung, H. Crystal structure of human DNA polymerase eta incorporating syn-ITP across dT To Be Published 0 0 0 0 8EVD Crystal Structure of Nanobody VHH101 Bound to Its Antigen PA14 Cif 2022-10-20 2024-03-13 Simard, A.R.,Madden, D.R. Crystal Structure of Nanobody VHH101 Bound to Its Antigen PA14 Cif To Be Published 0 0 0 0 8F6U Crystal Structure of Nanobody VHH113 Bound to Its Antigen PA14 Cif 2022-11-17 2024-03-13 Simard, A.R.,Madden, D.R. Crystal Structure of Nanobody VHH113 Bound to Its Antigen PA14 Cif To Be Published 0 0 0 0 8F6V Crystal Structure of Nanobody VHH108 Bound to Its Antigen PA14 Cif 2022-11-17 2024-03-13 Simard, A.R.,Madden, D.R. Crystal Structure of Nanobody VHH113 Bound to Its Antigen PA14 Cif To Be Published 0 0 0 0 8GDW Crystal structure of Domain Related to Iron (DRI) from cyanobacteria 2023-03-06 2024-03-13 Kumaran, D.,Grosjean, N.,Blaby, E.C. Crystal structure of Domain Related to Iron (DRI) from cyanobacteria. To Be Published 0 0 0 0 8GF4 Crystal structure of Domain Related to Iron (DRI) in complex with heme 2023-03-07 2024-03-13 Kumaran, D.,Blaby, E.C. Crystal structure of Domain Related to Iron (DRI) in complex with heme. To Be Published 0 0 0 0 8VCN 38442365 GluER mutant - W66F F269Y Q293T F68Y T36E P263L 2023-12-14 2024-03-13 Liu, Y.,Bender, S.G.,Sorigue, D.,Diaz, D.J.,Ellington, A.D.,Mann, G.,Allmendinger, S.,Hyster, T.K. Asymmetric Synthesis of alpha-Chloroamides via Photoenzymatic Hydroalkylation of Olefins. J.Am.Chem.Soc. 2024 146 7191 7197 8GKF 38489355 Phosphopantetheinyl transferase PptT from Mycobacterium tuberculosis in complex with Raltitrexed. 2023-03-18 2024-03-20 Singh, A.,Ottavi, S.,Krieger, I.,Planck, K.,Perkowski, A.,Kaneko, T.,Davis, A.M.,Suh, C.,Zhang, D.,Goullieux, L.,Alex, A.,Roubert, C.,Gardner, M.,Preston, M.,Smith, D.M.,Ling, Y.,Roberts, J.,Cautain, B.,Upton, A.,Cooper, C.B.,Serbina, N.,Tanvir, Z.,Mosior, J.,Ouerfelli, O.,Yang, G.,Gold, B.S.,Rhee, K.Y.,Sacchettini, J.C.,Fotouhi, N.,Aube, J.,Nathan, C. Redirecting raltitrexed from cancer cell thymidylate synthase to Mycobacterium tuberculosis phosphopantetheinyl transferase. Sci Adv 2024 10 0 0 8GLO Haemophilus parainfluenzae Holo HphA 2023-03-22 2024-03-27 Shin, H.E.,Moraes, T.F. Heme Acquisition by Slam-dependent Hemophores in Gram-negative Bacteria To Be Published 0 0 0 0