PDB_ID PUBMED_CID STRUCTURE TITLE DEPOSITION DATE RELEASE DATE AUTHORS CITATION TITLE JOURNAL YEAR VOLUME FIRST PAGE LAST PAGE 6QBS 30689386 The Alkyne Moiety as a Latent Electrophile in Irreversible Covalent Small Molecule Inhibitors of Cathepsin K 2018-12-21 2019-02-06 Mons, E.,Jansen, I.D.C.,Loboda, J.,van Doodewaerd, B.R.,Hermans, J.,Verdoes, M.,van Boeckel, C.A.A.,van Veelen, P.A.,Turk, B.,Turk, D.,Ovaa, H. The Alkyne Moiety as a Latent Electrophile in Irreversible Covalent Small Molecule Inhibitors of Cathepsin K. J. Am. Chem. Soc. 2019 141 3507 3514 6FIZ Crystal Structure of CNG mimicking NaK-EAPP mutant (T67A) cocrystallized with K+ 2018-01-19 2019-03-06 Napolitano, L.M.R.,De March, M.,Onesti, S.,Steiner, R.A. Crystal Structure of CNG mimicking NaK-EAPP mutant (T67A) cocrystallized with K+ To Be Published 0 0 0 0 6RPG 31298541 Structure of human Programmed cell death 1 ligand 1 (PD-L1) with inhibitor 2019-05-14 2019-07-24 Basu, S.,Yang, J.,Xu, B.,Magiera-Mularz, K.,Skalniak, L.,Musielak, B.,Kholodovych, V.,Holak, T.A.,Hu, L. Design, Synthesis, Evaluation, and Structural Studies ofC2-Symmetric Small Molecule Inhibitors of Programmed Cell Death-1/Programmed Death-Ligand 1 Protein-Protein Interaction. J.Med.Chem. 2019 62 7250 7263 6KP5 crystal structure of Xanthine-guanine phosphoribosyltransferase (XGPRT) from Yersinia pestis in P21212 space group with sulphate ions in the active site 2019-08-14 2019-09-25 Lankipalli, S.,Ramagopal, U.A. crystal structure of Xanthine-guanine phosphoribosyltransferase (XGPRT) from Yersinia pestis in P21212 space group To be published 0 0 0 0 6L5G 33427997 Crystal structure of yak lactoperoxidase with disordered heme moiety at 2.50 A resolution 2019-10-23 2019-11-06 Singh, P.K.,Pandey, S.,Rani, C.,Ahmad, N.,Viswanathan, V.,Sharma, P.,Kaur, P.,Sharma, S.,Singh, T.P. Potassium-induced partial inhibition of lactoperoxidase: structure of the complex of lactoperoxidase with potassium ion at 2.20 angstrom resolution. J.Biol.Inorg.Chem. 2021 26 149 159 6XVX 32022076 X-ray structure obtained upon reaction of dirhodium tetraacetate with RNase A (high resolution) 2020-01-22 2020-02-19 Ferraro, G.,Pratesi, A.,Messori, L.,Merlino, A. Protein interactions of dirhodium tetraacetate: a structural study. Dalton Trans 2020 49 2412 2416 6XW0 32022076 X-ray structure obtained upon reaction of dirhodium tetraacetate with RNase A (low resolution) 2020-01-22 2020-02-19 Ferraro, G.,Pratesi, A.,Messori, L.,Merlino, A. Protein interactions of dirhodium tetraacetate: a structural study. Dalton Trans 2020 49 2412 2416 6XWB 32793563 Crystal structure of an R-selective transaminase from Thermomyces stellatus. 2020-01-23 2020-04-15 Heckmann, C.M.,Gourlay, L.J.,Dominguez, B.,Paradisi, F. An ( R )-Selective Transaminase From Thermomyces stellatus : Stabilizing the Tetrameric Form. Front Bioeng Biotechnol 2020 8 707 707 6RHJ 31374520 Crystal structure of human carbonic anhydrase isozyme II with 4-(4-benzyl-1,4-diazepane-1-carbonyl)benzenesulfonamide 2019-04-21 2020-05-13 Chiaramonte, N.,Bua, S.,Angeli, A.,Ferraroni, M.,Picchioni, I.,Bartolucci, G.,Braconi, L.,Dei, S.,Teodori, E.,Supuran, C.T.,Romanelli, M.N. Sulfonamides incorporating piperazine bioisosteres as potent human carbonic anhydrase I, II, IV and IX inhibitors. Bioorg.Chem. 2019 91 103130 103130 6RHK 31374520 The crystal structure of human carbonic anhydrase II in complex with 4-(3-benzylimidazolidine-1-carbonyl)benzenesulfonamide 2019-04-22 2020-05-13 Chiaramonte, N.,Bua, S.,Angeli, A.,Ferraroni, M.,Picchioni, I.,Bartolucci, G.,Braconi, L.,Dei, S.,Teodori, E.,Supuran, C.T.,Romanelli, M.N. Sulfonamides incorporating piperazine bioisosteres as potent human carbonic anhydrase I, II, IV and IX inhibitors. Bioorg.Chem. 2019 91 103130 103130 6K5Q Crystal structure of lysozyme complexed with a bioactive compound from Jatropha gossypiifolia 2019-05-30 2020-05-27 Kanal Elamparithi, B.,Ankur, T.,Sivakumar, M.,Gunasekaran, K. Crystal structure of lysozyme complexed with a bioactive compound from Jatropha gossypiifolia To Be Published 0 0 0 0 6YJN 32408533 Crystal structure of beta carbonic anhydrase from the pathogenic bacterium Burkholderia pseudomallei. 2020-04-03 2020-06-10 Angeli, A.,Ferraroni, M.,Pinteala, M.,Maier, S.S.,Simionescu, B.C.,Carta, F.,Del Prete, S.,Capasso, C.,Supuran, C.T. Crystal Structure of a Tetrameric Type II beta-Carbonic Anhydrase from the Pathogenic BacteriumBurkholderia pseudomallei. Molecules 2020 25 0 0 6Z42 The low resolution structure of a zinc-dependent alcohol dehydrogenase from Halomonas elongata. 2020-05-22 2020-06-17 Contente, M.L.,Fiore, N.,Cannazza, P.,Padrosa, D.R.,Molinari, F.,Gourlay, L.J.,Paradisi, F. Uncommon overoxidative catalytic activity in a new halo-tolerant alcohol dehydrogenase Chemcatchem 2020 0 0 0 7C75 33427997 Crystal structure of yak lactoperoxidase with partially coordinated Na ion in the distal heme cavity 2020-05-22 2020-06-24 Singh, P.K.,Pandey, S.,Rani, C.,Ahmad, N.,Viswanathan, V.,Sharma, P.,Kaur, P.,Sharma, S.,Singh, T.P. Potassium-induced partial inhibition of lactoperoxidase: structure of the complex of lactoperoxidase with potassium ion at 2.20 angstrom resolution. J.Biol.Inorg.Chem. 2021 26 149 159 6KDU 34076591 Structural basis for domain rotation during adenylation of active site K123 and fragment library screening against NAD+ -dependent DNA ligase from Mycobacterium tuberculosis 2019-07-02 2020-07-01 Afsar, M.,Shukla, A.,Kumar, N.,Ramachandran, R. Salt bridges at the subdomain interfaces of the adenylation domain and active-site residues of Mycobacterium tuberculosis NAD + -dependent DNA ligase A (MtbLigA) are important for the initial steps of nick-sealing activity. Acta Crystallogr D Struct Biol 2021 77 776 789 6YUC 32901956 Crystal structure of Uba4-Urm1 from Chaetomium thermophilum 2020-04-26 2020-07-22 Pabis, M.,Termathe, M.,Ravichandran, K.E.,Kienast, S.D.,Krutyholowa, R.,Sokolowski, M.,Jankowska, U.,Grudnik, P.,Leidel, S.A.,Glatt, S. Molecular basis for the bifunctional Uba4-Urm1 sulfur-relay system in tRNA thiolation and ubiquitin-like conjugation. Embo J. 2020 39 0 0 6Z6S 32901956 Crystal structure of Uba4-Urm1 from Chaetomium thermophilum 2020-05-29 2020-07-22 Pabis, M.,Termathe, M.,Ravichandran, K.E.,Kienast, S.D.,Krutyholowa, R.,Sokolowski, M.,Jankowska, U.,Grudnik, P.,Leidel, S.A.,Glatt, S. Molecular basis for the bifunctional Uba4-Urm1 sulfur-relay system in tRNA thiolation and ubiquitin-like conjugation. Embo J. 2020 39 0 0 6ZIV 33508335 Crystal structure of a Beta-glucosidase from Alicyclobacillus acidiphilus 2020-06-26 2020-07-29 Delgado, L.,Heckmann, C.M.,De Benedetti, S.,Nardini, M.,Gourlay, L.J.,Paradisi, F. Producing natural vanilla extract from green vanilla beans using a beta-glucosidase from Alicyclobacillus acidiphilus. J.Biotechnol. 2021 329 21 28 7BVX 32653644 Crystal structure of C-terminal fragment of pilus adhesin SpaC from Lactobacillus rhamnosus GG-Iodide soaked 2020-04-12 2020-07-29 Kant, A.,Palva, A.,von Ossowski, I.,Krishnan, V. Crystal structure of lactobacillar SpaC reveals an atypical five-domain pilus tip adhesin: Exposing its substrate-binding and assembly in SpaCBA pili. J.Struct.Biol. 2020 211 107571 107571 6T9W Crystal structure of formate dehydrogenase FDH2 D222A/Q223R enzyme from Granulicella mallensis MP5ACTX8 in complex with NADP and azide. 2019-10-29 2020-08-05 Robescu, M.S.,Rubini, R.,Beneventi, E.,Tavanti, M.,Lonigro, C.,Zito, F.,Filippini, F.,Cendron, L.,Bergantino, E. From the Amelioration of a NADP+-dependent Formate Dehydrogenase to the Discovery of a New Enzyme: Round Trip from Theory to Practice Chemcatchem 2020 0 0 0 6KSG 33035924 Vibrio cholerae Methionine Aminopeptidase in holo form 2019-08-23 2020-08-26 Pillalamarri, V.,Reddy, C.G.,Bala, S.C.,Jangam, A.,Kutty, V.V.,Addlagatta, A. Methionine aminopeptidases with short sequence inserts within the catalytic domain are differentially inhibited: Structural and biochemical studies of three proteins from Vibrio spp. Eur.J.Med.Chem. 2020 209 112883 112883 6S8W Aromatic aminotransferase AroH (Aro8) form Aspergillus fumigatus in complex with PLP (internal aldimine) 2019-07-10 2020-08-26 Spizzichino, S.,Pampalone, G.,Dindo, M.,Bruno, A.,Romani, L.,Cutruzzola, F.,Zelante, T.,Pieroni, M.,Cellini, B.,Giardina, G. Crystal structure of Aspergillus fumigatus AroH, an aromatic amino acid aminotransferase Proteins 2021 0 0 0 6SFU Human Carbonic Anhydrase II in complex with a furan-containing benzenesulfonamide 2019-08-02 2020-08-26 Gloeckner, S.,Heine, A.,Klebe, G. Human Carbonic Anhydrase II in complex with a furan-containing benzenesulfonamide To Be Published 0 0 0 0 6SG0 Atomic resolution structure of Human Carbonic Anhydrase II in complex with furosemide 2019-08-02 2020-08-26 Gloeckner, S.,Heine, A.,Klebe, G. Atomic resolution structure of Human Carbonic Anhydrase II in complex with furosemide To Be Published 0 0 0 0 6SX9 Crystal structure of carbonic anhydrase 2 with 4-(2-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide 2019-09-25 2020-10-07 Angeli, A.,Ferraroni, M. Crystal structure of carbonic anhydrase 2 with 4-(2-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide To Be Published 0 0 0 0 6SYB Crystal structure of carbonic anhydrase 2 with (3aR,4S,9bS)-4-(2-chloro-4-hydroxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide 2019-09-27 2020-10-07 Angeli, A.,Ferraroni, M. Crystal structure of carbonic anhydrase 2 with (3aR,4S,9bS)-4-(2-chloro-4-hydroxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide To Be Published 0 0 0 0 6SYS Crystal structure of (3aR,4S,9bS)-4-(4-hydroxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide with carbonic anhydrase 2 2019-10-01 2020-10-14 Angeli, A.,Ferraroni, M. Crystal structure of (3aR,4S,9bS)-4-(4-hydroxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide with carbonic anhydrase 2 To Be Published 0 0 0 0 7D52 33427997 Crystal structure of yak lactoperoxidase with a disordered propionic group of heme moiety at 2.20 A resolution 2020-09-24 2020-10-14 Singh, P.K.,Pandey, S.,Rani, C.,Ahmad, N.,Viswanathan, V.,Sharma, P.,Kaur, P.,Sharma, S.,Singh, T.P. Potassium-induced partial inhibition of lactoperoxidase: structure of the complex of lactoperoxidase with potassium ion at 2.20 angstrom resolution. J.Biol.Inorg.Chem. 2021 26 149 159 6ZI3 33036250 Crystal structure of OleP-6DEB bound to L-rhamnose 2020-06-24 2020-10-21 Parisi, G.,Freda, I.,Exertier, C.,Cecchetti, C.,Gugole, E.,Cerutti, G.,D'Auria, L.,Macone, A.,Vallone, B.,Savino, C.,Montemiglio, L.C. Dissecting the Cytochrome P450 OleP Substrate Specificity: Evidence for a Preferential Substrate. Biomolecules 2020 10 0 0 6ZI7 33036250 Crystal structure of OleP-oleandolide(DEO) bound to L-rhamnose 2020-06-25 2020-10-21 Parisi, G.,Freda, I.,Exertier, C.,Cecchetti, C.,Gugole, E.,Cerutti, G.,D'Auria, L.,Macone, A.,Vallone, B.,Savino, C.,Montemiglio, L.C. Dissecting the Cytochrome P450 OleP Substrate Specificity: Evidence for a Preferential Substrate. Biomolecules 2020 10 0 0 6T4H 32858965 Crystal structure of the accessory translocation ATPase, SecA2, from Clostridium difficile, in complex with adenosine-5'-(gamma-thio)-triphosphate 2019-10-14 2020-11-18 Lindic, N.,Loboda, J.,Usenik, A.,Vidmar, R.,Turk, D. The Structure of Clostridioides difficile SecA2 ATPase Exposes Regions Responsible for Differential Target Recognition of the SecA1 and SecA2-Dependent Systems. Int J Mol Sci 2020 21 0 0 6LH7 33035924 Crystal Structure of Vibrio cholerae Methionine Aminopeptidase with Partially Occupied Metals 2019-12-06 2020-12-02 Pillalamarri, V.,Reddy, C.G.,Bala, S.C.,Jangam, A.,Kutty, V.V.,Addlagatta, A. Methionine aminopeptidases with short sequence inserts within the catalytic domain are differentially inhibited: Structural and biochemical studies of three proteins from Vibrio spp. Eur.J.Med.Chem. 2020 209 112883 112883 7ALH 34769210 Crystal structure of the main protease (3CLpro/Mpro) of SARS-CoV-2 at 1.65A resolution (spacegroup C2). 2020-10-06 2020-12-02 Costanzi, E.,Kuzikov, M.,Esposito, F.,Albani, S.,Demitri, N.,Giabbai, B.,Camasta, M.,Tramontano, E.,Rossetti, G.,Zaliani, A.,Storici, P. Structural and Biochemical Analysis of the Dual Inhibition of MG-132 against SARS-CoV-2 Main Protease (Mpro/3CLpro) and Human Cathepsin-L. Int J Mol Sci 2021 22 0 0 7ALI 34769210 Crystal structure of the main protease (3CLpro/Mpro) of SARS-CoV-2 at 1.65A resolution (spacegroup P2(1)). 2020-10-06 2020-12-02 Costanzi, E.,Kuzikov, M.,Esposito, F.,Albani, S.,Demitri, N.,Giabbai, B.,Camasta, M.,Tramontano, E.,Rossetti, G.,Zaliani, A.,Storici, P. Structural and Biochemical Analysis of the Dual Inhibition of MG-132 against SARS-CoV-2 Main Protease (Mpro/3CLpro) and Human Cathepsin-L. Int J Mol Sci 2021 22 0 0 6TMM 33444728 BIL2 domain from T.thermophila BUBL1 locus (C1A-N143A) 2019-12-04 2020-12-16 Chiarini, V.,Fiorillo, A.,Camerini, S.,Crescenzi, M.,Nakamura, S.,Battista, T.,Guidoni, L.,Colotti, G.,Ilari, A. Structural basis of ubiquitination mediated by protein splicing in early Eukarya. Biochim Biophys Acta Gen Subj 2021 1865 129844 129844 7DMR 33427997 Crystal structure of potassium induced heme modification in yak lactoperoxidase at 2.20 A resolution 2020-12-06 2020-12-16 Singh, P.K.,Pandey, S.,Rani, C.,Ahmad, N.,Viswanathan, V.,Sharma, P.,Kaur, P.,Sharma, S.,Singh, T.P. Potassium-induced partial inhibition of lactoperoxidase: structure of the complex of lactoperoxidase with potassium ion at 2.20 angstrom resolution. J.Biol.Inorg.Chem. 2021 26 149 159 6LNR 32750481 Structure of intact chitinase with hevein domain from the plant Simarouba glauca, known for its traditional anti-inflammatory efficacy 2020-01-01 2020-12-23 Balu, K.E.,Ramya, K.S.,Radha, A.,Krishnasamy, G. Structure of intact chitinase with hevein domain from the plant Simarouba glauca, known for its traditional anti-inflammatory efficacy. Int.J.Biol.Macromol. 2020 161 1381 1392 6ZO0 33245574 2.23 A resolution 3,4-dimethylcatechol (3,4-dimethylbenzene-1,2-diol) inhibited Sporosarcina pasteurii urease 2020-07-07 2020-12-23 Mazzei, L.,Contaldo, U.,Musiani, F.,Cianci, M.,Bagnolini, G.,Roberti, M.,Ciurli, S. Inhibition of Urease, a Ni-Enzyme: The Reactivity of a Key Thiol With Mono- and Di-Substituted Catechols Elucidated by Kinetic, Structural, and Theoretical Studies. Angew.Chem.Int.Ed.Engl. 2021 60 6029 6035 6Y3D 32479753 X-ray structure of thermophilic C-phycocyanin from Galdiera phlegrea 2020-02-18 2020-12-30 Ferraro, G.,Imbimbo, P.,Marseglia, A.,Lucignano, R.,Monti, D.M.,Merlino, A. X-ray structure of C-phycocyanin from Galdieria phlegrea: Determinants of thermostability and comparison with a C-phycocyanin in the entire phycobilisome. 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Biotechnol Biofuels 2021 14 161 161 6XWZ Carbonic Anhydrase II-mediated hydrolysis of selenolester 2020-01-24 2021-02-03 Angeli, A.,Carta, F.,Donnini, S.,Capperucci, A.,Ferraroni, M.,Tanini, D.,Supuran, C.T. Selenolesterase enzyme activity of carbonic anhydrases Chem.Commun.(Camb.) 2020 0 0 0 6Y75 33444728 BIL2 domain from T.thermophila BUBL1 locus (C1A-N143A) 2020-02-28 2021-02-03 Chiarini, V.,Fiorillo, A.,Camerini, S.,Crescenzi, M.,Nakamura, S.,Battista, T.,Guidoni, L.,Colotti, G.,Ilari, A. Structural basis of ubiquitination mediated by protein splicing in early Eukarya. Biochim Biophys Acta Gen Subj 2021 1865 129844 129844 6YUX 33412202 Crystal structure of Malus domestica Double Bond Reductase (MdDBR) ternary complex 2020-04-27 2021-02-03 Caliandro, R.,Polsinelli, I.,Demitri, N.,Musiani, F.,Martens, S.,Benini, S. The structural and functional characterization of Malus domestica double bond reductase MdDBR provides insights towards the identification of its substrates. Int.J.Biol.Macromol. 2021 171 89 99 7BSM 32651948 Mevo lectin complex with 2alpha-mannobiose 2020-03-31 2021-02-03 Sivaji, N.,Suguna, K.,Surolia, A.,Vijayan, M. Structural and related studies on Mevo lectin from Methanococcus voltae A3: the first thorough characterization of an archeal lectin and its interactions. Glycobiology 2021 31 315 328 7BSN 32651948 Mevo lectin complex with 3alpha-mannobiose 2020-03-31 2021-02-03 Sivaji, N.,Suguna, K.,Surolia, A.,Vijayan, M. Structural and related studies on Mevo lectin from Methanococcus voltae A3: the first thorough characterization of an archeal lectin and its interactions. Glycobiology 2021 31 315 328 7BT9 32651948 Mevo lectin complex with alpha-mannose 2020-03-31 2021-02-03 Sivaji, N.,Suguna, K.,Surolia, A.,Vijayan, M. Structural and related studies on Mevo lectin from Methanococcus voltae A3: the first thorough characterization of an archeal lectin and its interactions. 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Nat Commun 2021 12 2199 2199 6LZB 34329997 crystal structure of Human Methionine aminopeptidase (HsMetAP1b) in complex with AN-P2-5H-06 2020-02-18 2021-02-24 Bala, S.,Yellamanda, K.V.,Kadari, A.,Ravinuthala, V.S.U.,Kattula, B.,Singh, O.V.,Gundla, R.,Addlagatta, A. Selective inhibition of Helicobacter pylori methionine aminopeptidase by azaindole hydroxamic acid derivatives: Design, synthesis, in vitro biochemical and structural studies. Bioorg.Chem. 2021 115 105185 105185 6LZC 34329997 crystal structure of Human Methionine aminopeptidase (HsMetAP1b) in complex with KV-P2-4H-05 2020-02-18 2021-02-24 Bala, S.,Yellamanda, K.V.,Kadari, A.,Ravinuthala, V.S.U.,Kattula, B.,Singh, O.V.,Gundla, R.,Addlagatta, A. Selective inhibition of Helicobacter pylori methionine aminopeptidase by azaindole hydroxamic acid derivatives: Design, synthesis, in vitro biochemical and structural studies. Bioorg.Chem. 2021 115 105185 105185 7BE1 33540880 X-ray structure of Hen Egg White Lysozyme with dirhodium tetraacetate (3) 2020-12-22 2021-02-24 Loreto, D.,Ferraro, G.,Merlino, A. Unusual Structural Features in the Adduct of Dirhodium Tetraacetate with Lysozyme. Int J Mol Sci 2021 22 0 0 7BE2 33540880 X-ray structure of Hen Egg White Lysozyme with dirhodium tetraacetate (6) 2020-12-22 2021-02-24 Loreto, D.,Ferraro, G.,Merlino, A. Unusual Structural Features in the Adduct of Dirhodium Tetraacetate with Lysozyme. Int J Mol Sci 2021 22 0 0 7BB2 34769210 Crystal structure of the main protease (3CLpro/Mpro) of SARS-CoV-2 at 1.6A resolution (spacegroup P2(1)2(1)2(1)) 2020-12-16 2021-03-03 Costanzi, E.,Kuzikov, M.,Esposito, F.,Albani, S.,Demitri, N.,Giabbai, B.,Camasta, M.,Tramontano, E.,Rossetti, G.,Zaliani, A.,Storici, P. Structural and Biochemical Analysis of the Dual Inhibition of MG-132 against SARS-CoV-2 Main Protease (Mpro/3CLpro) and Human Cathepsin-L. Int J Mol Sci 2021 22 0 0 7BE7 34769210 Crystal structure of MG-132 covalently bound to the main protease (3CLpro/Mpro) of SARS-CoV-2. 2020-12-22 2021-03-03 Costanzi, E.,Kuzikov, M.,Esposito, F.,Albani, S.,Demitri, N.,Giabbai, B.,Camasta, M.,Tramontano, E.,Rossetti, G.,Zaliani, A.,Storici, P. Structural and Biochemical Analysis of the Dual Inhibition of MG-132 against SARS-CoV-2 Main Protease (Mpro/3CLpro) and Human Cathepsin-L. Int J Mol Sci 2021 22 0 0 7BFB Crystal structure of ebselen covalently bound to the main protease (3CLpro/Mpro) of SARS-CoV-2. 2021-01-02 2021-03-03 Costanzi, E.,Demitri, N.,Giabbai, B.,Storici, P. Crystal structure of ebselen covalently bound to the main protease (3CLpro/Mpro) of SARS-CoV-2. To Be Published 0 0 0 0 7BGP 34769210 Crystal structure of MG-132 covalently bound to the main protease (3CLpro/Mpro) of SARS-CoV-2 in absence of DTT. 2021-01-08 2021-03-03 Costanzi, E.,Kuzikov, M.,Esposito, F.,Albani, S.,Demitri, N.,Giabbai, B.,Camasta, M.,Tramontano, E.,Rossetti, G.,Zaliani, A.,Storici, P. Structural and Biochemical Analysis of the Dual Inhibition of MG-132 against SARS-CoV-2 Main Protease (Mpro/3CLpro) and Human Cathepsin-L. Int J Mol Sci 2021 22 0 0 7NBY Crystal structure of SU3327 (halicin) covalently bound to the main protease (3CLpro/Mpro) of SARS-CoV-2. 2021-01-28 2021-03-03 Costanzi, E.,Demitri, N.,Giabbai, B.,Storici, P. Crystal structure of SU3327 (halicin) covalently bound to the main protease (3CLpro/Mpro) of SARS-CoV-2. To Be Published 0 0 0 0 7NF5 34769210 Crystal structure of MG-132 covalently bound to the main protease (3CLpro/Mpro) of SARS-CoV-2 in spacegroup C2. 2021-02-05 2021-04-07 Costanzi, E.,Kuzikov, M.,Esposito, F.,Albani, S.,Demitri, N.,Giabbai, B.,Camasta, M.,Tramontano, E.,Rossetti, G.,Zaliani, A.,Storici, P. Structural and Biochemical Analysis of the Dual Inhibition of MG-132 against SARS-CoV-2 Main Protease (Mpro/3CLpro) and Human Cathepsin-L. Int J Mol Sci 2021 22 0 0 7NG3 34769210 Crystal structure of MG-132 covalently bound to the main protease (3CLpro/Mpro) of SARS-CoV-2 in spacegroup P1. 2021-02-08 2021-04-07 Costanzi, E.,Kuzikov, M.,Esposito, F.,Albani, S.,Demitri, N.,Giabbai, B.,Camasta, M.,Tramontano, E.,Rossetti, G.,Zaliani, A.,Storici, P. Structural and Biochemical Analysis of the Dual Inhibition of MG-132 against SARS-CoV-2 Main Protease (Mpro/3CLpro) and Human Cathepsin-L. Int J Mol Sci 2021 22 0 0 7NG6 34769210 Crystal structure of MG-132 covalently bound to the main protease (3CLpro/Mpro) of SARS-CoV-2 in spacegroup P1 in absence of DTT. 2021-02-08 2021-04-07 Costanzi, E.,Kuzikov, M.,Esposito, F.,Albani, S.,Demitri, N.,Giabbai, B.,Camasta, M.,Tramontano, E.,Rossetti, G.,Zaliani, A.,Storici, P. Structural and Biochemical Analysis of the Dual Inhibition of MG-132 against SARS-CoV-2 Main Protease (Mpro/3CLpro) and Human Cathepsin-L. Int J Mol Sci 2021 22 0 0 6YPW 34283610 Crystal structure for the complex of human carbonic anhydrase II and 4-((1-(2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-3-yl)-1H-1,2,3-triazol-4-yl)methoxy)benzenesulfonamide 2020-04-16 2021-04-28 Plyasova, A.A.,Berrino, E.,Khan, I.I.,Veselovsky, A.V.,Pokrovsky, V.S.,Angeli, A.,Ferraroni, M.,Supuran, C.T.,Pokrovskaya, M.V.,Alexandrova, S.S.,Gladilina, Y.A.,Sokolov, N.N.,Hilal, A.,Carta, F.,Zhdanov, D.D. 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Crystal structure of Rv1045 toxin in it's Ser78 phosphorylated form To Be Published 0 0 0 0 7DK1 34514483 Crystal structure of Zinc bound SARS-CoV-2 main protease 2020-11-22 2021-06-30 Panchariya, L.,Khan, W.A.,Kuila, S.,Sonkar, K.,Sahoo, S.,Ghoshal, A.,Kumar, A.,Verma, D.K.,Hasan, A.,Khan, M.A.,Jain, N.,Mohapatra, A.K.,Das, S.,Thakur, J.K.,Maiti, S.,Nanda, R.K.,Halder, R.,Sunil, S.,Arockiasamy, A. Zinc 2+ ion inhibits SARS-CoV-2 main protease and viral replication in vitro. Chem.Commun.(Camb.) 2021 57 10083 10086 7CK4 34697325 Structural and functional analysis of small heat shock protein from Synechococcus phage S-ShM2 2020-07-15 2021-07-21 Biswas, S.,Garg, P.,Dutta, S.,Suguna, K. Multiple nanocages of a cyanophage small heat shock protein with icosahedral and octahedral symmetries. Sci Rep 2021 11 21023 21023 7CMJ 32873391 Crystal structure of L.donovani Hypoxanthine-guanine phosphoribosyl transferase (HGPRT) 2020-07-27 2021-08-04 Parihar, P.S.,Pratap, J.V. The L.donovani Hypoxanthine-guanine phosphoribosyl transferase (HGPRT) oligomer is distinct from the human homolog. Biochem.Biophys.Res.Commun. 2020 532 499 504 7CB8 Structure of a FIC-domain protein from Mycobacterium marinum in complex with CDP 2020-06-11 2021-08-18 Kumar, S.,Singh, A.,Penmatsa, A.,Surolia, A. Structure of of a FIC-domain protein from Mycobacterium marinum To Be Published 0 0 0 0 7DVI Crystal Structure of AbnU: An exo-specific intermolecular Diels-Alderase 2021-01-13 2021-08-18 Kashyap, R.,Yerra, N.V.,Oja, J.,Bala, S.,Potuganti, R.,Thota, J.R.,Alla, M.,Pal, D.,Addlagatta, A. Exo-selective intermolecular Diels-Alder reaction by PyrI4 and AbnU on non-natural substrates. Commun Chem 2021 0 0 0 7OR6 34563576 The crystal structure of the domain-swapped dimer of onconase 2021-06-04 2021-10-06 Gotte, G.,Campagnari, R.,Loreto, D.,Bettin, I.,Calzetti, F.,Menegazzi, M.,Merlino, A. The crystal structure of the domain-swapped dimer of onconase highlights some catalytic and antitumor activity features of the enzyme. Int.J.Biol.Macromol. 2021 191 560 571 7ORD 34563576 The crystal structure of the domain-swapped dimer of onconase (2) 2021-06-05 2021-10-06 Gotte, G.,Campagnari, R.,Loreto, D.,Bettin, I.,Calzetti, F.,Menegazzi, M.,Merlino, A. The crystal structure of the domain-swapped dimer of onconase highlights some catalytic and antitumor activity features of the enzyme. Int.J.Biol.Macromol. 2021 191 560 571 7PEE 34638982 Crystal structure of extracellular part of human Trop2 2021-08-09 2021-10-13 Pavsic, M. Trop2 Forms a Stable Dimer with Significant Structural Differences within the Membrane-Distal Region as Compared to EpCAM. Int J Mol Sci 2021 22 0 0 7ALY 34726168 The crystal structure of gene product PA4063 from Pseudomonas aeruginosa in complex with Au(I) for phasing 2020-10-07 2021-10-20 Fiorillo, A.,Battistoni, A.,Ammendola, S.,Secli, V.,Rinaldo, S.,Cutruzzola, F.,Demitri, N.,Ilari, A. Structure and metal-binding properties of PA4063, a novel player in periplasmic zinc trafficking by Pseudomonas aeruginosa. Acta Crystallogr D Struct Biol 2021 77 1401 1410 7B7G 36105334 BAZ2A bromodomain in complex with compounds MS04 and B11 2020-12-10 2021-10-20 Dalle Vedove, A.,Cazzanelli, G.,Batiste, L.,Marchand, J.R.,Spiliotopoulos, D.,Corsi, J.,D'Agostino, V.G.,Caflisch, A.,Lolli, G. Identification of a BAZ2A-Bromodomain Hit Compound by Fragment Growing. Acs Med.Chem.Lett. 2022 13 1434 1443 7B7I 36105334 BAZ2A bromodomain in complex with triazole compound MS04-TN02 2020-12-10 2021-10-20 Dalle Vedove, A.,Cazzanelli, G.,Batiste, L.,Marchand, J.R.,Spiliotopoulos, D.,Corsi, J.,D'Agostino, V.G.,Caflisch, A.,Lolli, G. Identification of a BAZ2A-Bromodomain Hit Compound by Fragment Growing. Acs Med.Chem.Lett. 2022 13 1434 1443 7B82 36105334 BAZ2A bromodomain in complex with triazole compound MS04-TN03 2020-12-12 2021-10-20 Dalle Vedove, A.,Cazzanelli, G.,Batiste, L.,Marchand, J.R.,Spiliotopoulos, D.,Corsi, J.,D'Agostino, V.G.,Caflisch, A.,Lolli, G. Identification of a BAZ2A-Bromodomain Hit Compound by Fragment Growing. Acs Med.Chem.Lett. 2022 13 1434 1443 7BC2 36105334 BAZ2A bromodomain in complex with triazole compound MS04-TN04 2020-12-18 2021-10-20 Dalle Vedove, A.,Cazzanelli, G.,Batiste, L.,Marchand, J.R.,Spiliotopoulos, D.,Corsi, J.,D'Agostino, V.G.,Caflisch, A.,Lolli, G. Identification of a BAZ2A-Bromodomain Hit Compound by Fragment Growing. Acs Med.Chem.Lett. 2022 13 1434 1443 7O2V 34624821 AURORA KINASE A IN COMPLEX WITH THE AUR-A/PDK1 INHIBITOR VI8 2021-03-31 2021-10-20 Sestito, S.,Bacci, A.,Chiarugi, S.,Runfola, M.,Gado, F.,Margheritis, E.,Gul, S.,Riveiro, M.E.,Vazquez, R.,Huguet, S.,Manera, C.,Rezai, K.,Garau, G.,Rapposelli, S. Development of potent dual PDK1/AurA kinase inhibitors for cancer therapy: Lead-optimization, structural insights, and ADME-Tox profile. Eur.J.Med.Chem. 2021 226 113895 113895 7O2R 34795871 Crystal structure of Danio rerio histone deacetylase 6 catalytic domain 2 in complex with ITF3985 2021-03-31 2021-10-27 Sandrone, G.,Cukier, C.D.,Zrubek, K.,Marchini, M.,Vergani, B.,Caprini, G.,Fossati, G.,Steinkuhler, C.,Stevenazzi, A. Role of Fluorination in the Histone Deacetylase 6 (HDAC6) Selectivity of Benzohydroxamate-Based Inhibitors. Acs Med.Chem.Lett. 2021 12 1810 1817 7PNH 34638887 X-ray structure of the adduct formed upon reaction of Pt(II) complex 2c with lysozyme 2021-09-07 2021-10-27 Sacco, F.,Tarchi, M.,Ferraro, G.,Merlino, A.,Facchetti, G.,Rimoldi, I.,Messori, L.,Massai, L. Reactions with Proteins of Three Novel Anticancer Platinum(II) Complexes Bearing N-Heterocyclic Ligands. Int J Mol Sci 2021 22 0 0 7PNI 34638887 X-ray structure of the adduct formed upon reaction of Pt(II) complex 2c with ribonuclease A 2021-09-07 2021-10-27 Sacco, F.,Tarchi, M.,Ferraro, G.,Merlino, A.,Facchetti, G.,Rimoldi, I.,Messori, L.,Massai, L. Reactions with Proteins of Three Novel Anticancer Platinum(II) Complexes Bearing N-Heterocyclic Ligands. Int J Mol Sci 2021 22 0 0 7DH4 Double mutant- V493I-V507M coiled coil domain of Trypanosoma brucei coronin 2020-11-12 2021-11-10 Parihar, P.S.,Singh, A.,Karade, S.S.,Sahasrabuddhe, A.A.,Pratap, J.V. Structural insights into kinetoplastid coronin oligomerization domain and F-actin interaction Curr Res Struct Biol 2021 3 268 276 7DHB mutant V507M coiled coil domain of Trypanosoma brucei coronin 2020-11-13 2021-11-10 Parihar, P.S.,Singh, A.,Karade, S.S.,Sahasrabuddhe, A.A.,Pratap, J.V. Structural insights into kinetoplastid coronin oligomerization domain and F-actin interaction Curr Res Struct Biol 2021 3 268 276 7BGO 34726168 The crystal structure of gene product PA4063 from Pseudomonas aeruginosa in complex with Zn (space group P65) 2021-01-08 2021-11-17 Fiorillo, A.,Battistoni, A.,Ammendola, S.,Secli, V.,Rinaldo, S.,Cutruzzola, F.,Demitri, N.,Ilari, A. Structure and metal-binding properties of PA4063, a novel player in periplasmic zinc trafficking by Pseudomonas aeruginosa. Acta Crystallogr D Struct Biol 2021 77 1401 1410 7ASJ 34958217 Crystal structure for the complex of human carbonic anhydrase II and 3-(3-methyl-3-phenethylureido)benzenesulfonamide 2020-10-27 2021-11-24 Vannozzi, G.,Vullo, D.,Angeli, A.,Ferraroni, M.,Combs, J.,Lomelino, C.,Andring, J.,Mckenna, R.,Bartolucci, G.,Pallecchi, M.,Lucarini, L.,Sgambellone, S.,Masini, E.,Carta, F.,Supuran, C.T. One-Pot Procedure for the Synthesis of Asymmetric Substituted Ureido Benzene Sulfonamides as Effective Inhibitors of Carbonic Anhydrase Enzymes. J.Med.Chem. 2022 65 824 837 7DKR Crystal structure of native E. coli Grx2 at 2.38 A 2020-11-25 2021-12-08 Sreekumar, S.N.,Arockiasamy, A. Crystal structure of native E. coli Grx2 at 2.38 A To Be Published 0 0 0 0 7FDS High resolution crystal structure of LpqH from Mycobacterium tuberculosis 2021-07-17 2021-12-15 Chatterjee, S.,Kundapura, S.V.,Basak, A.J.,Mukherjee, D.,Dash, S.,Ganguli, N.,Das, A.K.,Mukherjee, G.,Samanta, D.,Ramagopal, U.A. 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J.Biol.Chem. 2021 297 101416 101416 7P8R 34847328 X-ray structure of the adduct of a vanadium picolinate complex with RNase A at pH 5.1 2021-07-23 2021-12-22 Ferraro, G.,Demitri, N.,Vitale, L.,Sciortino, G.,Sanna, D.,Ugone, V.,Garribba, E.,Merlino, A. Spectroscopic/Computational Characterization and the X-ray Structure of the Adduct of the V IV O-Picolinato Complex with RNase A. Inorg.Chem. 2021 60 19098 19109 7PQ7 34948248 Crystal structure of Campylobacter jejuni DsbA1 2021-09-16 2021-12-29 Banas, A.M.,Bocian-Ostrzycka, K.M.,Dunin-Horkawicz, S.,Ludwiczak, J.,Wilk, P.,Orlikowska, M.,Wyszynska, A.,Dabrowska, M.,Plichta, M.,Spodzieja, M.,Polanska, M.A.,Malinowska, A.,Jagusztyn-Krynicka, E.K. Interplay between DsbA1, DsbA2 and C8J_1298 Periplasmic Oxidoreductases of Campylobacter jejuni and Their Impact on Bacterial Physiology and Pathogenesis. Int J Mol Sci 2021 22 0 0 7BFA 34232641 4-(2-(3-(4-iodophenyl)thioureido)ethyl)benzenesulfonamide in complex with Carbonic Anhydrase II 2021-01-02 2022-01-12 Angeli, A.,Ferraroni, M.,Da'dara, A.A.,Selleri, S.,Pinteala, M.,Carta, F.,Skelly, P.J.,Supuran, C.T. Structural Insights into Schistosoma mansoni Carbonic Anhydrase (SmCA) Inhibition by Selenoureido-Substituted Benzenesulfonamides. J.Med.Chem. 2021 64 10418 10428 7BG5 34232641 4-(2-(3-(4-iodophenyl)ureido)ethyl)benzenesulfonamide in complex with Carbonic Anhydrase II 2021-01-05 2022-01-12 Angeli, A.,Ferraroni, M.,Da'dara, A.A.,Selleri, S.,Pinteala, M.,Carta, F.,Skelly, P.J.,Supuran, C.T. Structural Insights into Schistosoma mansoni Carbonic Anhydrase (SmCA) Inhibition by Selenoureido-Substituted Benzenesulfonamides. J.Med.Chem. 2021 64 10418 10428 7Q6R 35053203 OleP mutant E89Y in complex with 6DEB 2021-11-09 2022-01-26 Montemiglio, L.C.,Gugole, E.,Freda, I.,Exertier, C.,D'Auria, L.,Chen, C.G.,Nardi, A.N.,Cerutti, G.,Parisi, G.,D'Abramo, M.,Savino, C.,Vallone, B. Point Mutations at a Key Site Alter the Cytochrome P450 OleP Structural Dynamics. Biomolecules 2021 12 0 0 7Q6X 35053203 OleP mutant S240Y in complex with 6DEB 2021-11-09 2022-01-26 Montemiglio, L.C.,Gugole, E.,Freda, I.,Exertier, C.,D'Auria, L.,Chen, C.G.,Nardi, A.N.,Cerutti, G.,Parisi, G.,D'Abramo, M.,Savino, C.,Vallone, B. Point Mutations at a Key Site Alter the Cytochrome P450 OleP Structural Dynamics. Biomolecules 2021 12 0 0 7Q89 35053203 OleP mutant G92W in complex with 6DEB 2021-11-10 2022-01-26 Montemiglio, L.C.,Gugole, E.,Freda, I.,Exertier, C.,D'Auria, L.,Chen, C.G.,Nardi, A.N.,Cerutti, G.,Parisi, G.,D'Abramo, M.,Savino, C.,Vallone, B. Point Mutations at a Key Site Alter the Cytochrome P450 OleP Structural Dynamics. 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Acs Omega 2022 7 9622 9635 7P0T 35350306 CRYSTAL STRUCTURE OF THE MURINE CLASS I MAJOR HISTOCOMPATIBILITY COMPLEX H-2DB IN COMPLEX WITH LCMV-DERIVED GP33 PEPTIDE with D-AMINOACID 2021-06-30 2022-03-23 Ballabio, F.,Broggini, L.,Paissoni, C.,Han, X.,Peqini, K.,Sala, B.M.,Sun, R.,Sandalova, T.,Barbiroli, A.,Achour, A.,Pellegrino, S.,Ricagno, S.,Camilloni, C. l- to d-Amino Acid Substitution in the Immunodominant LCMV-Derived Epitope gp33 Highlights the Sensitivity of the TCR Recognition Mechanism for the MHC/Peptide Structure and Dynamics. Acs Omega 2022 7 9622 9635 7NVP 35880849 Trypanothione reductase from Trypanosoma brucei in complex with N-{4-methoxy-3-[(4-methoxyphenyl)sulfamoyl]phenyl}-5-nitrothiophene-2-carboxamide 2021-03-15 2022-03-30 Battista, T.,Federico, S.,Brogi, S.,Pozzetti, L.,Khan, T.,Butini, S.,Ramunno, A.,Fiorentino, E.,Orsini, S.,Di Muccio, T.,Fiorillo, A.,Exertier, C.,Di Risola, D.,Colotti, G.,Gemma, S.,Ilari, A.,Campiani, G. Optimization of Potent and Specific Trypanothione Reductase Inhibitors: A Structure-Based Drug Discovery Approach. Acs Infect Dis. 2022 8 1687 1699 7NWY 34232641 Crystal structure of alpha carbonic anhydrase from schistosoma mansoni with 4-(3-(4-fluorophenyl)ureido)benzenesulfonamide 2021-03-17 2022-03-30 Angeli, A.,Ferraroni, M.,Da'dara, A.A.,Selleri, S.,Pinteala, M.,Carta, F.,Skelly, P.J.,Supuran, C.T. Structural Insights into Schistosoma mansoni Carbonic Anhydrase (SmCA) Inhibition by Selenoureido-Substituted Benzenesulfonamides. J.Med.Chem. 2021 64 10418 10428 7P0X 35276442 Crystal structure of Thioredoxin reductase from Brugia Malayi 2021-06-30 2022-04-06 Fata, F.,Gencheva, R.,Cheng, Q.,Lullo, R.,Ardini, M.,Silvestri, I.,Gabriele, F.,Ippoliti, R.,Bulman, C.A.,Sakanari, J.A.,Williams, D.L.,Arner, E.S.J.,Angelucci, F. Biochemical and structural characterizations of thioredoxin reductase selenoproteins of the parasitic filarial nematodes Brugia malayi and Onchocerca volvulus. Redox Biol 2022 51 102278 102278 7PUT 35276442 Crystal structure of Thioredoxin Reductase from Brugia Malayi in complex with NADP(H) 2021-09-30 2022-04-06 Fata, F.,Gencheva, R.,Cheng, Q.,Lullo, R.,Ardini, M.,Silvestri, I.,Gabriele, F.,Ippoliti, R.,Bulman, C.A.,Sakanari, J.A.,Williams, D.L.,Arner, E.S.J.,Angelucci, F. Biochemical and structural characterizations of thioredoxin reductase selenoproteins of the parasitic filarial nematodes Brugia malayi and Onchocerca volvulus. Redox Biol 2022 51 102278 102278 7PVJ 35276442 Crystal structure of Thioredoxin Reductase from Brugia Malayi in complex with auranofin 2021-10-04 2022-04-06 Fata, F.,Gencheva, R.,Cheng, Q.,Lullo, R.,Ardini, M.,Silvestri, I.,Gabriele, F.,Ippoliti, R.,Bulman, C.A.,Sakanari, J.A.,Williams, D.L.,Arner, E.S.J.,Angelucci, F. Biochemical and structural characterizations of thioredoxin reductase selenoproteins of the parasitic filarial nematodes Brugia malayi and Onchocerca volvulus. Redox Biol 2022 51 102278 102278 7O2S 34232641 Crystal structure of a tetrameric form of Carbonic anhydrase from Schistosoma mansoni 2021-03-31 2022-04-13 Angeli, A.,Ferraroni, M.,Da'dara, A.A.,Selleri, S.,Pinteala, M.,Carta, F.,Skelly, P.J.,Supuran, C.T. Structural Insights into Schistosoma mansoni Carbonic Anhydrase (SmCA) Inhibition by Selenoureido-Substituted Benzenesulfonamides. J.Med.Chem. 2021 64 10418 10428 7O48 34232641 Crystal structure of carbonic anhydrase from schistosoma mansoni with 4-(2-(3-(4-iodophenyl)thioureido)ethyl)benzenesulfonamide 2021-04-05 2022-04-13 Angeli, A.,Ferraroni, M.,Da'dara, A.A.,Selleri, S.,Pinteala, M.,Carta, F.,Skelly, P.J.,Supuran, C.T. Structural Insights into Schistosoma mansoni Carbonic Anhydrase (SmCA) Inhibition by Selenoureido-Substituted Benzenesulfonamides. J.Med.Chem. 2021 64 10418 10428 7ELV 36301308 Structure of legume lectin domain from Methanocaldococcus jannaschii in apo form 2021-04-12 2022-04-20 Khan, F.,Kaza, S. Crystal structure of an L-type lectin domain from archaea. Proteins 2023 91 456 465 7OA1 34232641 Crystal structure of alfa carbonic anhydrase from Schistosoma mansoni with 4-(2-(3-(4-iodophenyl)ureido)ethyl)benzenesulfonamide 2021-04-18 2022-05-04 Angeli, A.,Ferraroni, M.,Da'dara, A.A.,Selleri, S.,Pinteala, M.,Carta, F.,Skelly, P.J.,Supuran, C.T. Structural Insights into Schistosoma mansoni Carbonic Anhydrase (SmCA) Inhibition by Selenoureido-Substituted Benzenesulfonamides. J.Med.Chem. 2021 64 10418 10428 7OEQ Mevalonyl-coenzyme A hydratase (Sid H) 2021-05-03 2022-06-01 Poonsiri, T.,Demitri, N.,Benini, S. Mevalonyl-coenzyme A hydratase (Sid H) To Be Published 0 0 0 0 7OK8 34507012 Crystal structure of human carbonic anhydrase II with 4-((2-hydroxy-3-(phenylselanyl)propyl)thio)benzenesulfonamide 2021-05-17 2022-06-01 Tanini, D.,Carradori, S.,Capperucci, A.,Lupori, L.,Zara, S.,Ferraroni, M.,Ghelardini, C.,Mannelli, L.,Micheli, L.,Lucarini, E.,Carta, F.,Angeli, A.,Supuran, C.T. Chalcogenides-incorporating carbonic anhydrase inhibitors concomitantly reverted oxaliplatin-induced neuropathy and enhanced antiproliferative action. Eur.J.Med.Chem. 2021 225 113793 113793 7EPJ 36037221 Crystal structure of E.coli CcdB mutant V46L 2021-04-26 2022-06-08 Chattopadhyay, G.,Bhowmick, J.,Manjunath, K.,Ahmed, S.,Goyal, P.,Varadarajan, R. Mechanistic insights into global suppressors of protein folding defects. Plos Genet. 2022 18 0 0 7QHR 35609175 Unexpected imidazole coordination to dirhodium tetraacetate complex in a protein environment: insights from X-ray crystallography and quantum chemistry 2021-12-13 2022-06-08 Loreto, D.,Fasulo, F.,Munoz-Garcia, A.B.,Pavone, M.,Merlino, A. Unexpected Imidazole Coordination to the Dirhodium Center in a Protein Environment: Insights from X-ray Crystallography and Quantum Chemistry. Inorg.Chem. 2022 61 8402 8405 7ORP 34507012 crystal structure of human carbonic anhydrase II in complex with 4-((2-hydroxy-3-((3,4,5-trimethoxyphenyl)tellanyl)propyl)selanyl)benzenesulfonamide 2021-06-06 2022-06-22 Tanini, D.,Carradori, S.,Capperucci, A.,Lupori, L.,Zara, S.,Ferraroni, M.,Ghelardini, C.,Mannelli, L.,Micheli, L.,Lucarini, E.,Carta, F.,Angeli, A.,Supuran, C.T. Chalcogenides-incorporating carbonic anhydrase inhibitors concomitantly reverted oxaliplatin-induced neuropathy and enhanced antiproliferative action. Eur.J.Med.Chem. 2021 225 113793 113793 7ORQ 34507012 crystal structure of human carbonic anhydrase II in complex with 4-((3-(butylselanyl)-2-hydroxypropyl)selanyl)benzenesulfonamide 2021-06-06 2022-06-22 Tanini, D.,Carradori, S.,Capperucci, A.,Lupori, L.,Zara, S.,Ferraroni, M.,Ghelardini, C.,Mannelli, L.,Micheli, L.,Lucarini, E.,Carta, F.,Angeli, A.,Supuran, C.T. Chalcogenides-incorporating carbonic anhydrase inhibitors concomitantly reverted oxaliplatin-induced neuropathy and enhanced antiproliferative action. Eur.J.Med.Chem. 2021 225 113793 113793 7WLW 35796008 X-ray structure of thermostabilized Drosophila dopamine transporter with GABA transporter1-like substitutions in the binding site, in complex with SKF89976a 2022-01-13 2022-06-29 Joseph, D.,Nayak, S.R.,Penmatsa, A. Structural insights into GABA transport inhibition using an engineered neurotransmitter transporter. Embo J. 2022 41 0 0 7R1P 35766118 X-ray structure of the adduct formed upon reaction of the gold(I) N-heterocyclic carbene complex Au1 with RNase A 2022-02-03 2022-07-13 Annunziata, A.,Ferraro, G.,Cucciolito, M.E.,Imbimbo, P.,Tuzi, A.,Monti, D.M.,Merlino, A.,Ruffo, F. Halo complexes of gold(I) containing glycoconjugate carbene ligands: synthesis, characterization, cytotoxicity and interaction with proteins and DNA model systems. Dalton Trans 2022 51 10475 10485 7R1Q 35766118 X-ray structure of the adduct formed upon reaction of the gold(I) N-heterocyclic carbene complex Au2 with lysozyme 2022-02-03 2022-07-13 Annunziata, A.,Ferraro, G.,Cucciolito, M.E.,Imbimbo, P.,Tuzi, A.,Monti, D.M.,Merlino, A.,Ruffo, F. Halo complexes of gold(I) containing glycoconjugate carbene ligands: synthesis, characterization, cytotoxicity and interaction with proteins and DNA model systems. Dalton Trans 2022 51 10475 10485 7P2T 35970392 Tetartohedrally twinned crystal structure of Schistosoma mansoni HDAC8 in complex with a tricyclic thieno[3,2-b]indole capped hydroxamate-based inhibitor, bromine derivative 2021-07-06 2022-07-20 Saccoccia, F.,Pozzetti, L.,Gimmelli, R.,Butini, S.,Guidi, A.,Papoff, G.,Giannaccari, M.,Brogi, S.,Scognamiglio, V.,Gemma, S.,Ruberti, G.,Campiani, G. Crystal structures of Schistosoma mansoni histone deacetylase 8 reveal a novel binding site for allosteric inhibitors. J.Biol.Chem. 2022 298 102375 102375 7P2U 35970392 Crystal structure of Schistosoma mansoni HDAC8 in complex with a 3-chlorophenyl-spiroindoline capped hydroxamate-based inhibitor, bound to a novel site 2021-07-06 2022-07-20 Saccoccia, F.,Pozzetti, L.,Gimmelli, R.,Butini, S.,Guidi, A.,Papoff, G.,Giannaccari, M.,Brogi, S.,Scognamiglio, V.,Gemma, S.,Ruberti, G.,Campiani, G. Crystal structures of Schistosoma mansoni histone deacetylase 8 reveal a novel binding site for allosteric inhibitors. J.Biol.Chem. 2022 298 102375 102375 7P2V 35970392 Crystal structure of Schistosoma mansoni HDAC8 in complex with a 4-chlorophenyl-spiroindoline capped hydroxamate-based inhibitor, bound to a novel site 2021-07-06 2022-07-20 Saccoccia, F.,Pozzetti, L.,Gimmelli, R.,Butini, S.,Guidi, A.,Papoff, G.,Giannaccari, M.,Brogi, S.,Scognamiglio, V.,Gemma, S.,Ruberti, G.,Campiani, G. Crystal structures of Schistosoma mansoni histone deacetylase 8 reveal a novel binding site for allosteric inhibitors. J.Biol.Chem. 2022 298 102375 102375 7BJQ Crystal structure of RecJCdc45 from Methanothermobacter thermoautotroficus in complex with ssDNA 2021-01-14 2022-07-27 De March, M.,Onesti, S. Crystal structure of RecJCdc45 from Methanothermobacter thermoautotroficus To Be Published 0 0 0 0 7FGQ Crystal structure of Thymidylate kinase with TMP and its low-resolution (SAXS) solution structure from Brugia malayi 2021-07-27 2022-07-27 Ramachandran, R.,Vishwakarma, J.,Sharma, V.K. Crystal structure of Thymidylate kinase with TMP and its low-resolution (SAXS) solution structure from Brugia malayi To Be Published 0 0 0 0 7P2S 35970392 Crystal structure of Schistosoma mansoni HDAC8 in complex with a tricyclic thieno[3,2-b]indole capped hydroxamate-based inhibitor, chlorine derivative 2021-07-06 2022-07-27 Saccoccia, F.,Pozzetti, L.,Gimmelli, R.,Butini, S.,Guidi, A.,Papoff, G.,Giannaccari, M.,Brogi, S.,Scognamiglio, V.,Gemma, S.,Ruberti, G.,Campiani, G. Crystal structures of Schistosoma mansoni histone deacetylase 8 reveal a novel binding site for allosteric inhibitors. J.Biol.Chem. 2022 298 102375 102375 7POZ 35970392 Crystal structure of Schistosoma mansoni HDAC8 with DMSO bound in the active site 2021-09-10 2022-08-31 Saccoccia, F.,Pozzetti, L.,Gimmelli, R.,Butini, S.,Guidi, A.,Papoff, G.,Giannaccari, M.,Brogi, S.,Scognamiglio, V.,Gemma, S.,Ruberti, G.,Campiani, G. Crystal structures of Schistosoma mansoni histone deacetylase 8 reveal a novel binding site for allosteric inhibitors. J.Biol.Chem. 2022 298 102375 102375 7PHZ Crystal structure of X77 bound to the main protease (3CLpro/Mpro) of SARS-CoV-2 in spacegroup P2(1)2(1)2(1). 2021-08-19 2022-09-07 Costanzi, E.,Demitri, N.,Storici, P. Crystal structure of X77 bound to the main protease (3CLpro/Mpro) of SARS-CoV-2 in spacegroup P2(1)2(1)2(1). To Be Published 0 0 0 0 7PLF 35234146 Human Carbonic Anhydrase I in complex with clorsulon 2021-08-31 2022-09-07 Ferraroni, M.,Angeli, A.,Carradori, S.,Supuran, C.T. Inhibition of Schistosoma mansoni carbonic anhydrase by the antiparasitic drug clorsulon: X-ray crystallographic and in vitro studies. Acta Crystallogr D Struct Biol 2022 78 321 327 7X1X 35667443 Crystal Structure of cis-4,5-dihydrodiol phthalate dehydrogenase in complex with NAD+ 2022-02-24 2022-09-14 Mahto, J.K.,Sharma, M.,Neetu, N.,Kayastha, A.,Aggarwal, S.,Kumar, P. Conformational flexibility enables catalysis of phthalate cis-4,5-dihydrodiol dehydrogenase. Arch.Biochem.Biophys. 2022 727 109314 109314 7PNL Complex between monomolecular human telomeric G-quadruplex and a sulfonamide derivative of the natural alkaloid Berberine 2021-09-07 2022-09-21 Bazzicalupi, C.,Gratteri, P.,Petreni, A.,Nocentini, A.,Supuran, C.,Randazzo, A. Complex between monomolecular human telomeric G-quadruplex and a sulfonamide derivative of the natural alkaloid Berberine To Be Published 0 0 0 0 7QWU 36105334 BAZ2A bromodomain in complex with acetylpyrrole derivative compound 44 2022-01-25 2022-09-28 Dalle Vedove, A.,Cazzanelli, G.,Batiste, L.,Marchand, J.R.,Spiliotopoulos, D.,Corsi, J.,D'Agostino, V.G.,Caflisch, A.,Lolli, G. Identification of a BAZ2A-Bromodomain Hit Compound by Fragment Growing. Acs Med.Chem.Lett. 2022 13 1434 1443 7QWY 36105334 BAZ2A bromodomain in complex with acetylpyrrole derivative compound 61 2022-01-26 2022-09-28 Dalle Vedove, A.,Cazzanelli, G.,Batiste, L.,Marchand, J.R.,Spiliotopoulos, D.,Corsi, J.,D'Agostino, V.G.,Caflisch, A.,Lolli, G. Identification of a BAZ2A-Bromodomain Hit Compound by Fragment Growing. Acs Med.Chem.Lett. 2022 13 1434 1443 7QX2 36105334 BAZ2A bromodomain in complex with acetylpyrrole derivative compound 63 2022-01-26 2022-09-28 Dalle Vedove, A.,Cazzanelli, G.,Batiste, L.,Marchand, J.R.,Spiliotopoulos, D.,Corsi, J.,D'Agostino, V.G.,Caflisch, A.,Lolli, G. Identification of a BAZ2A-Bromodomain Hit Compound by Fragment Growing. Acs Med.Chem.Lett. 2022 13 1434 1443 7QX9 36105334 BAZ2A bromodomain in complex with acetylpyrrole derivative compound 65 2022-01-26 2022-09-28 Dalle Vedove, A.,Cazzanelli, G.,Batiste, L.,Marchand, J.R.,Spiliotopoulos, D.,Corsi, J.,D'Agostino, V.G.,Caflisch, A.,Lolli, G. Identification of a BAZ2A-Bromodomain Hit Compound by Fragment Growing. Acs Med.Chem.Lett. 2022 13 1434 1443 7QXL 36105334 BAZ2A bromodomain in complex with acetylpyrrole derivative compound 77 2022-01-26 2022-09-28 Dalle Vedove, A.,Cazzanelli, G.,Batiste, L.,Marchand, J.R.,Spiliotopoulos, D.,Corsi, J.,D'Agostino, V.G.,Caflisch, A.,Lolli, G. Identification of a BAZ2A-Bromodomain Hit Compound by Fragment Growing. Acs Med.Chem.Lett. 2022 13 1434 1443 7QYE 36105334 BAZ2A bromodomain in complex with acetylpyrrole derivative compound 78 2022-01-28 2022-09-28 Dalle Vedove, A.,Cazzanelli, G.,Batiste, L.,Marchand, J.R.,Spiliotopoulos, D.,Corsi, J.,D'Agostino, V.G.,Caflisch, A.,Lolli, G. Identification of a BAZ2A-Bromodomain Hit Compound by Fragment Growing. Acs Med.Chem.Lett. 2022 13 1434 1443 7QYO 36105334 BAZ2A bromodomain in complex with acetylpyrrole derivative compound 79 2022-01-28 2022-09-28 Dalle Vedove, A.,Cazzanelli, G.,Batiste, L.,Marchand, J.R.,Spiliotopoulos, D.,Corsi, J.,D'Agostino, V.G.,Caflisch, A.,Lolli, G. Identification of a BAZ2A-Bromodomain Hit Compound by Fragment Growing. Acs Med.Chem.Lett. 2022 13 1434 1443 7QYT 36105334 BAZ2A bromodomain in complex with acetylpyrrole derivative compound 80 2022-01-29 2022-09-28 Dalle Vedove, A.,Cazzanelli, G.,Batiste, L.,Marchand, J.R.,Spiliotopoulos, D.,Corsi, J.,D'Agostino, V.G.,Caflisch, A.,Lolli, G. Identification of a BAZ2A-Bromodomain Hit Compound by Fragment Growing. Acs Med.Chem.Lett. 2022 13 1434 1443 7QYU 36105334 BAZ2A bromodomain in complex with acetylpyrrole derivative compound 88 2022-01-29 2022-09-28 Dalle Vedove, A.,Cazzanelli, G.,Batiste, L.,Marchand, J.R.,Spiliotopoulos, D.,Corsi, J.,D'Agostino, V.G.,Caflisch, A.,Lolli, G. Identification of a BAZ2A-Bromodomain Hit Compound by Fragment Growing. Acs Med.Chem.Lett. 2022 13 1434 1443 7QYV 36105334 BAZ2A bromodomain in complex with acetylpyrrole derivative compound 109 2022-01-29 2022-09-28 Dalle Vedove, A.,Cazzanelli, G.,Batiste, L.,Marchand, J.R.,Spiliotopoulos, D.,Corsi, J.,D'Agostino, V.G.,Caflisch, A.,Lolli, G. Identification of a BAZ2A-Bromodomain Hit Compound by Fragment Growing. Acs Med.Chem.Lett. 2022 13 1434 1443 7QYW 36105334 BAZ2A bromodomain in complex with acetylpyrrole derivative compound 111 2022-01-29 2022-09-28 Dalle Vedove, A.,Cazzanelli, G.,Batiste, L.,Marchand, J.R.,Spiliotopoulos, D.,Corsi, J.,D'Agostino, V.G.,Caflisch, A.,Lolli, G. Identification of a BAZ2A-Bromodomain Hit Compound by Fragment Growing. Acs Med.Chem.Lett. 2022 13 1434 1443 7QZ0 36105334 BAZ2A bromodomain in complex with acetylpyrrole derivative compound 83 2022-01-30 2022-09-28 Dalle Vedove, A.,Cazzanelli, G.,Batiste, L.,Marchand, J.R.,Spiliotopoulos, D.,Corsi, J.,D'Agostino, V.G.,Caflisch, A.,Lolli, G. Identification of a BAZ2A-Bromodomain Hit Compound by Fragment Growing. Acs Med.Chem.Lett. 2022 13 1434 1443 7QZ4 36105334 BAZ2A bromodomain in complex with acetylpyrrole derivative compound 87 2022-01-30 2022-09-28 Dalle Vedove, A.,Cazzanelli, G.,Batiste, L.,Marchand, J.R.,Spiliotopoulos, D.,Corsi, J.,D'Agostino, V.G.,Caflisch, A.,Lolli, G. Identification of a BAZ2A-Bromodomain Hit Compound by Fragment Growing. Acs Med.Chem.Lett. 2022 13 1434 1443 7QZB 36105334 BAZ2A bromodomain in complex with acetylpyrrole derivative compound 98 2022-01-31 2022-09-28 Dalle Vedove, A.,Cazzanelli, G.,Batiste, L.,Marchand, J.R.,Spiliotopoulos, D.,Corsi, J.,D'Agostino, V.G.,Caflisch, A.,Lolli, G. Identification of a BAZ2A-Bromodomain Hit Compound by Fragment Growing. Acs Med.Chem.Lett. 2022 13 1434 1443 7QZC 36105334 BAZ2A bromodomain in complex with acetylpyrrole derivative compound 104 2022-01-31 2022-09-28 Dalle Vedove, A.,Cazzanelli, G.,Batiste, L.,Marchand, J.R.,Spiliotopoulos, D.,Corsi, J.,D'Agostino, V.G.,Caflisch, A.,Lolli, G. Identification of a BAZ2A-Bromodomain Hit Compound by Fragment Growing. Acs Med.Chem.Lett. 2022 13 1434 1443 7QZI 36105334 BAZ2A bromodomain in complex with acetylpyrrole derivative compound 113 2022-01-31 2022-09-28 Dalle Vedove, A.,Cazzanelli, G.,Batiste, L.,Marchand, J.R.,Spiliotopoulos, D.,Corsi, J.,D'Agostino, V.G.,Caflisch, A.,Lolli, G. Identification of a BAZ2A-Bromodomain Hit Compound by Fragment Growing. Acs Med.Chem.Lett. 2022 13 1434 1443 7R0B 36105334 BAZ2A bromodomain in complex with acetylpyrrole derivative compound 47 2022-02-01 2022-09-28 Dalle Vedove, A.,Cazzanelli, G.,Batiste, L.,Marchand, J.R.,Spiliotopoulos, D.,Corsi, J.,D'Agostino, V.G.,Caflisch, A.,Lolli, G. Identification of a BAZ2A-Bromodomain Hit Compound by Fragment Growing. Acs Med.Chem.Lett. 2022 13 1434 1443 7PRI 35234146 Carbonic Anhydrase from Schistosoma Mansoni in complex with clorsulon 2021-09-21 2022-10-05 Ferraroni, M.,Angeli, A.,Carradori, S.,Supuran, C.T. Inhibition of Schistosoma mansoni carbonic anhydrase by the antiparasitic drug clorsulon: X-ray crystallographic and in vitro studies. Acta Crystallogr D Struct Biol 2022 78 321 327 7QF7 36261419 Orthorhombic crystal structure of PTG CBM21 in complex with beta-cyclodextrin 2021-12-04 2022-11-02 Semrau, M.S.,Giachin, G.,Covaceuszach, S.,Cassetta, A.,Demitri, N.,Storici, P.,Lolli, G. Molecular architecture of the glycogen- committed PP1/PTG holoenzyme. Nat Commun 2022 13 6199 6199 7QFA 36261419 Monoclinic crystal structure of PTG CBM21 in complex with beta-cyclodextrin 2021-12-05 2022-11-02 Semrau, M.S.,Giachin, G.,Covaceuszach, S.,Cassetta, A.,Demitri, N.,Storici, P.,Lolli, G. Molecular architecture of the glycogen- committed PP1/PTG holoenzyme. Nat Commun 2022 13 6199 6199 7QFB 36261419 Crystal structure of Protein Phosphatase 1 in complex with PP1-binding peptide from PTG 2021-12-05 2022-11-02 Semrau, M.S.,Giachin, G.,Covaceuszach, S.,Cassetta, A.,Demitri, N.,Storici, P.,Lolli, G. Molecular architecture of the glycogen- committed PP1/PTG holoenzyme. Nat Commun 2022 13 6199 6199 7QM2 36261419 Crystal structure of the PP1/PTG/beta-cyclodextrin ternary complex 2021-12-20 2022-11-02 Semrau, M.S.,Giachin, G.,Covaceuszach, S.,Cassetta, A.,Demitri, N.,Storici, P.,Lolli, G. Molecular architecture of the glycogen- committed PP1/PTG holoenzyme. Nat Commun 2022 13 6199 6199 7Q92 36332744 Crystal Structure of Agrobacterium tumefaciens NADQ, ATP complex. 2021-11-11 2022-11-09 Minazzato, G.,Gasparrini, M.,Heroux, A.,Sernova, N.V.,Rodionov, D.A.,Cianci, M.,Sorci, L.,Raffaelli, N. Bacterial NadQ (COG4111) is a Nudix-like, ATP-responsive regulator of NAD biosynthesis. J.Struct.Biol. 2022 214 107917 107917 7VWW X-ray structure of a domain-swapped poly-glutamine Monellin mutant 2021-11-12 2022-11-16 Manjula, R.,Gosavi, S.,Subramanian, R. Effect of polyQ on protein assembly To Be Published 0 0 0 0 7Q5E 36332546 Crystal structure of F2F-2020209-00X bound to the main protease (3CLpro/Mpro) of SARS-CoV-2. 2021-11-03 2022-11-23 Pelliccia, S.,Cerchia, C.,Esposito, F.,Cannalire, R.,Corona, A.,Costanzi, E.,Kuzikov, M.,Gribbon, P.,Zaliani, A.,Brindisi, M.,Storici, P.,Tramontano, E.,Summa, V. Easy access to alpha-ketoamides as SARS-CoV-2 and MERS M pro inhibitors via the PADAM oxidation route. Eur.J.Med.Chem. 2022 244 114853 114853 7Q5F 36332546 Crystal structure of F2F-2020216-01X bound to the main protease (3CLpro/Mpro) of SARS-CoV-2. 2021-11-03 2022-11-23 Pelliccia, S.,Cerchia, C.,Esposito, F.,Cannalire, R.,Corona, A.,Costanzi, E.,Kuzikov, M.,Gribbon, P.,Zaliani, A.,Brindisi, M.,Storici, P.,Tramontano, E.,Summa, V. Easy access to alpha-ketoamides as SARS-CoV-2 and MERS M pro inhibitors via the PADAM oxidation route. Eur.J.Med.Chem. 2022 244 114853 114853 7Q8F 37095140 Peptide GNYKEAKK in complex with human cathepsin V C25A mutant 2021-11-11 2022-11-23 Tusar, L.,Loboda, J.,Impens, F.,Sosnowski, P.,Van Quickelberghe, E.,Vidmar, R.,Demol, H.,Sedeyn, K.,Saelens, X.,Vizovisek, M.,Mihelic, M.,Fonovic, M.,Horvat, J.,Kosec, G.,Turk, B.,Gevaert, K.,Turk, D. Proteomic data and structure analysis combined reveal interplay of structural rigidity and flexibility on selectivity of cysteine cathepsins. Commun Biol 2023 6 450 450 7Q8L 37095140 Peptide VPCGTAHE in complex with human cathepsin V C25A mutant 2021-11-11 2022-11-23 Tusar, L.,Loboda, J.,Impens, F.,Sosnowski, P.,Van Quickelberghe, E.,Vidmar, R.,Demol, H.,Sedeyn, K.,Saelens, X.,Vizovisek, M.,Mihelic, M.,Fonovic, M.,Horvat, J.,Kosec, G.,Turk, B.,Gevaert, K.,Turk, D. Proteomic data and structure analysis combined reveal interplay of structural rigidity and flexibility on selectivity of cysteine cathepsins. Commun Biol 2023 6 450 450 7Q8M 37095140 Peptide KPKKKTK in complex with human cathepsin V C25A mutant 2021-11-11 2022-11-23 Tusar, L.,Loboda, J.,Impens, F.,Sosnowski, P.,Van Quickelberghe, E.,Vidmar, R.,Demol, H.,Sedeyn, K.,Saelens, X.,Vizovisek, M.,Mihelic, M.,Fonovic, M.,Horvat, J.,Kosec, G.,Turk, B.,Gevaert, K.,Turk, D. Proteomic data and structure analysis combined reveal interplay of structural rigidity and flexibility on selectivity of cysteine cathepsins. Commun Biol 2023 6 450 450 7Q8N 37095140 Peptide KKYDAFLA in complex with human cathepsin V C25A mutant 2021-11-11 2022-11-23 Tusar, L.,Loboda, J.,Impens, F.,Sosnowski, P.,Van Quickelberghe, E.,Vidmar, R.,Demol, H.,Sedeyn, K.,Saelens, X.,Vizovisek, M.,Mihelic, M.,Fonovic, M.,Horvat, J.,Kosec, G.,Turk, B.,Gevaert, K.,Turk, D. Proteomic data and structure analysis combined reveal interplay of structural rigidity and flexibility on selectivity of cysteine cathepsins. Commun Biol 2023 6 450 450 7QKN 36268123 Crystal structure of YTHDF1 YTH domain in complex with the ebsulfur derivative compound 7 2021-12-18 2022-11-23 Micaelli, M.,Dalle Vedove, A.,Cerofolini, L.,Vigna, J.,Sighel, D.,Zaccara, S.,Bonomo, I.,Poulentzas, G.,Rosatti, E.F.,Cazzanelli, G.,Alunno, L.,Belli, R.,Peroni, D.,Dassi, E.,Murakami, S.,Jaffrey, S.R.,Fragai, M.,Mancini, I.,Lolli, G.,Quattrone, A.,Provenzani, A. Small-Molecule Ebselen Binds to YTHDF Proteins Interfering with the Recognition of N 6 -Methyladenosine-Modified RNAs. Acs Pharmacol Transl Sci 2022 5 872 891 7QL7 36268123 Crystal structure of YTHDF1 YTH domain in complex with the ebsulfur derivative compound 9 2021-12-19 2022-11-23 Micaelli, M.,Dalle Vedove, A.,Cerofolini, L.,Vigna, J.,Sighel, D.,Zaccara, S.,Bonomo, I.,Poulentzas, G.,Rosatti, E.F.,Cazzanelli, G.,Alunno, L.,Belli, R.,Peroni, D.,Dassi, E.,Murakami, S.,Jaffrey, S.R.,Fragai, M.,Mancini, I.,Lolli, G.,Quattrone, A.,Provenzani, A. Small-Molecule Ebselen Binds to YTHDF Proteins Interfering with the Recognition of N 6 -Methyladenosine-Modified RNAs. Acs Pharmacol Transl Sci 2022 5 872 891 8AJ3 36205235 X-ray structure of lysozyme obtained upon reaction with [VIVO(malt)2] (Structure A) 2022-07-27 2022-11-23 Ferraro, G.,Paolillo, M.,Sciortino, G.,Garribba, E.,Merlino, A. Multiple and Variable Binding of Pharmacologically Active Bis(maltolato)oxidovanadium(IV) to Lysozyme. Inorg.Chem. 2022 61 16458 16467 8AJ4 36205235 X-ray structure of lysozyme obtained upon reaction with [VIVO(malt)2] (Structure A') 2022-07-27 2022-11-23 Ferraro, G.,Paolillo, M.,Sciortino, G.,Garribba, E.,Merlino, A. Multiple and Variable Binding of Pharmacologically Active Bis(maltolato)oxidovanadium(IV) to Lysozyme. Inorg.Chem. 2022 61 16458 16467 8AJ5 36205235 X-ray structure of lysozyme obtained upon reaction with [VIVO(malt)2] (Structure B) 2022-07-27 2022-11-23 Ferraro, G.,Paolillo, M.,Sciortino, G.,Garribba, E.,Merlino, A. Multiple and Variable Binding of Pharmacologically Active Bis(maltolato)oxidovanadium(IV) to Lysozyme. Inorg.Chem. 2022 61 16458 16467 7ZKL 36457701 X-ray structure of the complex between human alpha thrombin and a pseudo-cyclic thrombin binding aptamer (TBA-NNp/DDp) - Crystal form alpha 2022-04-13 2022-11-30 Troisi, R.,Riccardi, C.,Perez de Carvasal, K.,Smietana, M.,Morvan, F.,Del Vecchio, P.,Montesarchio, D.,Sica, F. A terminal functionalization strategy reveals unusual binding abilities of anti-thrombin anticoagulant aptamers. Mol Ther Nucleic Acids 2022 30 585 594 7ZKM 36457701 X-ray structure of the complex between human alpha thrombin and a pseudo-cyclic thrombin binding aptamer (TBA-NNp/DDp) - Crystal form beta 2022-04-13 2022-11-30 Troisi, R.,Riccardi, C.,Perez de Carvasal, K.,Smietana, M.,Morvan, F.,Del Vecchio, P.,Montesarchio, D.,Sica, F. A terminal functionalization strategy reveals unusual binding abilities of anti-thrombin anticoagulant aptamers. Mol Ther Nucleic Acids 2022 30 585 594 7ZKN 36457701 X-ray structure of the complex between human alpha thrombin and a pseudo-cyclic thrombin binding aptamer (TBA-NNp/DDp) - Crystal form gamma 2022-04-13 2022-11-30 Troisi, R.,Riccardi, C.,Perez de Carvasal, K.,Smietana, M.,Morvan, F.,Del Vecchio, P.,Montesarchio, D.,Sica, F. A terminal functionalization strategy reveals unusual binding abilities of anti-thrombin anticoagulant aptamers. Mol Ther Nucleic Acids 2022 30 585 594 7ZKO 36457701 X-ray structure of the complex between human alpha thrombin and a pseudo-cyclic thrombin binding aptamer (TBA-NNp/DDp) - Crystal form delta 2022-04-13 2022-11-30 Troisi, R.,Riccardi, C.,Perez de Carvasal, K.,Smietana, M.,Morvan, F.,Del Vecchio, P.,Montesarchio, D.,Sica, F. A terminal functionalization strategy reveals unusual binding abilities of anti-thrombin anticoagulant aptamers. Mol Ther Nucleic Acids 2022 30 585 594 7PCU 36268123 Crystal structure of YTHDF1 YTH domain in complex with ebselen 2021-08-04 2022-12-07 Micaelli, M.,Dalle Vedove, A.,Cerofolini, L.,Vigna, J.,Sighel, D.,Zaccara, S.,Bonomo, I.,Poulentzas, G.,Rosatti, E.F.,Cazzanelli, G.,Alunno, L.,Belli, R.,Peroni, D.,Dassi, E.,Murakami, S.,Jaffrey, S.R.,Fragai, M.,Mancini, I.,Lolli, G.,Quattrone, A.,Provenzani, A. Small-Molecule Ebselen Binds to YTHDF Proteins Interfering with the Recognition of N 6 -Methyladenosine-Modified RNAs. Acs Pharmacol Transl Sci 2022 5 872 891 7QF6 N(5)-hydroxyornithine:cis-anhydromevalonyl coenzyme A-N(5)-transacylase sidF 2021-12-03 2022-12-14 Poonsiri, T.,Demitri, N.,Stefano, B. N(5)-hydroxyornithine:cis-anhydromevalonyl coenzyme A-N(5)-transacylase sidF To Be Published 0 0 0 0 7QQ0 35166290 X-ray structure of the adduct obtained upon reaction of [cis-Rh2(OCOCH3)2(OCOCF3)2] with RNase A (2) 2022-01-05 2022-12-14 Loreto, D.,Esposito, A.,Demitri, N.,Guaragna, A.,Merlino, A. Reactivity of a fluorine-containing dirhodium tetracarboxylate compound with proteins. Dalton Trans 2022 51 3695 3705 7QFF 37095140 Peptide VACKSSQP in complex with human cathepsin V C25A mutant 2021-12-06 2022-12-21 Tusar, L.,Loboda, J.,Impens, F.,Sosnowski, P.,Van Quickelberghe, E.,Vidmar, R.,Demol, H.,Sedeyn, K.,Saelens, X.,Vizovisek, M.,Mihelic, M.,Fonovic, M.,Horvat, J.,Kosec, G.,Turk, B.,Gevaert, K.,Turk, D. Proteomic data and structure analysis combined reveal interplay of structural rigidity and flexibility on selectivity of cysteine cathepsins. Commun Biol 2023 6 450 450 7QFJ Crystal structure of S-layer protein SlpX from Lactobacillus acidophilus, domain II (aa 194-362) 2021-12-06 2022-12-21 Sagmeister, T.,Eder, M.,Grininger, C.,Vejzovic, D.,Buhlheller, C.,Dordic, A.,Damisch, E.,Millan, C.,Medina, A.,Uson, I.,Baek, M.,Read, R.,Baker, D.,Pavkov-Keller, T. The self-assembly of the S-layer protein from Lactobacilli acidophilus To be published 0 0 0 0 7QGW 37853179 Sulfonated Calpeptin is a promising drug candidate against SARS-CoV-2 infections 2021-12-10 2022-12-21 Reinke, P.Y.A.,de Souza, E.E.,Gunther, S.,Falke, S.,Lieske, J.,Ewert, W.,Loboda, J.,Herrmann, A.,Rahmani Mashhour, A.,Karnicar, K.,Usenik, A.,Lindic, N.,Sekirnik, A.,Botosso, V.F.,Santelli, G.M.M.,Kapronezai, J.,de Araujo, M.V.,Silva-Pereira, T.T.,Filho, A.F.S.,Tavares, M.S.,Florez-Alvarez, L.,de Oliveira, D.B.L.,Durigon, E.L.,Giaretta, P.R.,Heinemann, M.B.,Hauser, M.,Seychell, B.,Bohler, H.,Rut, W.,Drag, M.,Beck, T.,Cox, R.,Chapman, H.N.,Betzel, C.,Brehm, W.,Hinrichs, W.,Ebert, G.,Latham, S.L.,Guimaraes, A.M.S.,Turk, D.,Wrenger, C.,Meents, A. Calpeptin is a potent cathepsin inhibitor and drug candidate for SARS-CoV-2 infections. Commun Biol 2023 6 1058 1058 7QGW 37853179 Sulfonated Calpeptin is a promising drug candidate against SARS-CoV-2 infections 2021-12-10 2022-12-21 Reinke, P.Y.A.,de Souza, E.E.,Gunther, S.,Falke, S.,Lieske, J.,Ewert, W.,Loboda, J.,Herrmann, A.,Rahmani Mashhour, A.,Karnicar, K.,Usenik, A.,Lindic, N.,Sekirnik, A.,Botosso, V.F.,Santelli, G.M.M.,Kapronezai, J.,de Araujo, M.V.,Silva-Pereira, T.T.,Filho, A.F.S.,Tavares, M.S.,Florez-Alvarez, L.,de Oliveira, D.B.L.,Durigon, E.L.,Giaretta, P.R.,Heinemann, M.B.,Hauser, M.,Seychell, B.,Bohler, H.,Rut, W.,Drag, M.,Beck, T.,Cox, R.,Chapman, H.N.,Betzel, C.,Brehm, W.,Hinrichs, W.,Ebert, G.,Latham, S.L.,Guimaraes, A.M.S.,Turk, D.,Wrenger, C.,Meents, A. Calpeptin is a potent cathepsin inhibitor and drug candidate for SARS-CoV-2 infections. Commun Biol 2023 6 1058 1058 7WAP Mevo lectin mutant D134A 2021-12-14 2022-12-21 Sivaji, N.,Vijayan, M. Mevo lectin mutant D134A To Be Published 0 0 0 0 7QLH Crystal structure of S-layer protein SlpA from Lactobacillus amylovorus, domain I (aa 48-213) 2021-12-20 2022-12-28 Sagmeister, T.,Eder, M.,Grininger, C.,Vejzovic, D.,Dordic, A.,Buhlheller, C.,Damisch, E.,Millan, C.,Medina, A.,Uson, I.,Baek, M.,Read, R.,Baker, D.,Pavkov-Keller, T. The self-assembly of the S-layer protein from Lactobacilli acidophilus to be published 0 0 0 0 8AKP 36510318 Crystal structure of the catalytic domain of G7048 from Penicillium sumatraense 2022-07-30 2022-12-28 Scafati, V.,Troilo, F.,Ponziani, S.,Giovannoni, M.,Scortica, A.,Pontiggia, D.,Angelucci, F.,Di Matteo, A.,Mattei, B.,Benedetti, M. Characterization of two 1,3-beta-glucan-modifying enzymes from Penicillium sumatraense reveals new insights into 1,3-beta-glucan metabolism of fungal saprotrophs. Biotechnol Biofuels Bioprod 2022 15 138 138 8B7L 36430642 X-ray structure of Auranofin-horse spleen ferritin 2022-09-30 2022-12-28 Lucignano, R.,Pratesi, A.,Imbimbo, P.,Monti, D.M.,Picone, D.,Messori, L.,Ferraro, G.,Merlino, A. Evaluation of Auranofin Loading within Ferritin Nanocages. Int J Mol Sci 2022 23 0 0 8B7O 36430642 X-ray structure of Auranofin-human H-chain ferritin 2022-09-30 2022-12-28 Lucignano, R.,Pratesi, A.,Imbimbo, P.,Monti, D.M.,Picone, D.,Messori, L.,Ferraro, G.,Merlino, A. Evaluation of Auranofin Loading within Ferritin Nanocages. Int J Mol Sci 2022 23 0 0 7QNV 35344894 human carbonic anhydrase II bound to 3-methylbenzoselenoate 2021-12-22 2023-01-18 Tanini, D.,Capperucci, A.,Locuoco, M.,Ferraroni, M.,Costantino, G.,Angeli, A.,Supuran, C.T. Benzoselenoates: A novel class of carbonic anhydrase inhibitors. Bioorg.Chem. 2022 122 105751 105751 7QOB 35344894 Human Carbonic Anhydrase I in complex with benzoselenoate 2021-12-23 2023-01-18 Tanini, D.,Capperucci, A.,Locuoco, M.,Ferraroni, M.,Costantino, G.,Angeli, A.,Supuran, C.T. Benzoselenoates: A novel class of carbonic anhydrase inhibitors. Bioorg.Chem. 2022 122 105751 105751 7QQD Nuclear factor one X - NFIX in P21 2022-01-07 2023-01-18 Lapi, M.,Chaves-Sanjuan, A.,Gourlay, L.J.,Tiberi, M.,Polentarutti, M.,Demitri, N.,Bais, G.,Nardini, M. Nuclear factor one X - NFIX in P41212 To Be Published 0 0 0 0 7W62 Mevo lectin complex with mannotetraose (Man4) 2021-12-01 2023-01-18 Sivaji, N.,Vijayan, M. Mevo lectin complex with mannotetraose (Man4) To Be Published 0 0 0 0 8BRC 36602395 Crystal structure of the adduct between human serum transferrin and cisplatin 2022-11-22 2023-01-18 Troisi, R.,Galardo, F.,Ferraro, G.,Sica, F.,Merlino, A. Cisplatin Binding to Human Serum Transferrin: A Crystallographic Study. Inorg.Chem. 2023 62 675 678 7QRK Human Carbonic Anhydrase II in complex with N-(2-aminophenyl)-4-((2-oxo-2-((4-sulfamoylphenethyl)amino)ethyl)amino)benzamide 2022-01-11 2023-01-25 Angeli, A.,Ferraroni, M. Human Carbonic Anhydrase II in complex with N-(2-aminophenyl)-4-((2-oxo-2-((4-sulfamoylphenethyl)amino)ethyl)amino)benzamide To Be Published 0 0 0 0 7QSE human Carbonic Anhydrase II in complex with N-(2-aminophenyl)-4-((2-oxo-2-((4-sulfamoylbenzyl)amino)ethyl)amino)benzamide 2022-01-13 2023-01-25 Angeli, A.,Ferraroni, M. human Carbonic Anhydrase II in complex with N-(2-aminophenyl)-4-((2-oxo-2-((4-sulfamoylbenzyl)amino)ethyl)amino)benzamide To Be Published 0 0 0 0 7QSI 35296197 human Carbonic Anhydrase II in complex with indoline-1-sulfonamide 2022-01-13 2023-01-25 Sharonova, T.,Zhmurov, P.,Kalinin, S.,Nocentini, A.,Angeli, A.,Ferraroni, M.,Korsakov, M.,Supuran, C.T.,Krasavin, M. Diversely substituted sulfamides for fragment-based drug discovery of carbonic anhydrase inhibitors: synthesis and inhibitory profile. J Enzyme Inhib Med Chem 2022 37 857 865 8A8Z 36528061 Crystal structure of Danio rerio HDAC6 CD2 in complex with in situ enzymatically hydrolyzed DFMO-based ITF5924 2022-06-27 2023-01-25 Cellupica, E.,Caprini, G.,Cordella, P.,Cukier, C.,Fossati, G.,Marchini, M.,Rocchio, I.,Sandrone, G.,Vanoni, M.A.,Vergani, B.,Zrubek, K.,Stevenazzi, A.,Steinkuhler, C. Difluoromethyl-1,3,4-oxadiazoles are slow-binding substrate analog inhibitors of histone deacetylase 6 with unprecedented isotype selectivity. J.Biol.Chem. 2022 299 102800 102800 7QWH X-ray structure of the adduct formed upon reaction of a vanadium hydroxyquinoline complex with RNase A 2022-01-25 2023-02-01 Ferraro, G.,Vitale, L.,Sciortino, G.,Pisanu, F.,Garribba, E.,Merlino, A. Interaction of VIVO-8-hydroxyquinoline species with RNase A: the effect of metal ligands in the protein adduct stabilization Inorg Chem Front 2023 0 0 0 7VS6 Phloem lectin (PP2) structure -native form 2021-10-25 2023-02-01 Sivaji, N.,Bobbili, K.B.,Suguna, K.,Surolia, A. Structure and interactions of the phloem lectin (phloem protein 2) Cus17 from Cucumis sativus. Structure 2023 31 1 16 8A2L 36714262 X-ray structure of TRIL-encapsulated human heavy chain ferritin 2022-06-03 2023-02-08 Lucignano, R.,Stanzione, I.,Ferraro, G.,Di Girolamo, R.,Cane, C.,Di Somma, A.,Duilio, A.,Merlino, A.,Picone, D. A new and efficient procedure to load bioactive molecules within the human heavy-chain ferritin nanocage. Front Mol Biosci 2023 10 1008985 1008985 8A2M 36714262 X-ray structure of Ru(bpy)3]2+ complex (Ru1)-encapsulated human heavy chain ferritin 2022-06-03 2023-02-08 Lucignano, R.,Stanzione, I.,Ferraro, G.,Di Girolamo, R.,Cane, C.,Di Somma, A.,Duilio, A.,Merlino, A.,Picone, D. A new and efficient procedure to load bioactive molecules within the human heavy-chain ferritin nanocage. Front Mol Biosci 2023 10 1008985 1008985 8A5N 36714262 X-ray structure of human H-chain ferritin treated with SDS 2022-06-15 2023-02-08 Lucignano, R.,Stanzione, I.,Ferraro, G.,Di Girolamo, R.,Cane, C.,Di Somma, A.,Duilio, A.,Merlino, A.,Picone, D. A new and efficient procedure to load bioactive molecules within the human heavy-chain ferritin nanocage. Front Mol Biosci 2023 10 1008985 1008985 8B4N 36643001 X-ray structure of phycoerythrin from Porphyridium cruentum 2022-09-20 2023-02-08 Liberti, D.,Imbimbo, P.,Giustino, E.,D'Elia, L.,Ferraro, G.,Casillo, A.,Illiano, A.,Pinto, G.,Di Meo, M.C.,Alvarez-Rivera, G.,Corsaro, M.M.,Amoresano, A.,Zarrelli, A.,Ibanez, E.,Merlino, A.,Monti, D.M. Inside out Porphyridium cruentum : Beyond the Conventional Biorefinery Concept. Acs Sustain Chem Eng 2023 11 381 389 7QZX 35635137 Human Carbonic Anhydrase II in complex with 4-oxo-N-(4-sulfamoylphenethyl)-1,3,4,6,7,11b-hexahydro-2H-pyrazino[2,1-a]isoquinoline-2-carboxamide 2022-02-01 2023-02-15 Angeli, A.,Ferraroni, M.,Carta, F.,Haberli, C.,Keiser, J.,Costantino, G.,Supuran, C.T. Development of Praziquantel sulphonamide derivatives as antischistosomal drugs. J Enzyme Inhib Med Chem 2022 37 1479 1494 7R1X 35635137 human Carbonic Anhydrase II in complex with 4-oxo-N-(4-sulfamoylphenethyl)-1,3,4,6,7,11b-hexahydro-2H-pyrazino[2,1-a]isoquinoline-2-carbothioamide 2022-02-03 2023-02-15 Angeli, A.,Ferraroni, M.,Carta, F.,Haberli, C.,Keiser, J.,Costantino, G.,Supuran, C.T. Development of Praziquantel sulphonamide derivatives as antischistosomal drugs. J Enzyme Inhib Med Chem 2022 37 1479 1494 7YWT 35635137 human Carbonic Anhydrase II in complex with 4-oxo-N-(4-sulfamoylphenyl)-1,3,4,6,7,11b-hexahydro-2H-pyrazino[2,1-a]isoquinoline-2-carboxamide 2022-02-14 2023-02-22 Angeli, A.,Ferraroni, M.,Carta, F.,Haberli, C.,Keiser, J.,Costantino, G.,Supuran, C.T. Development of Praziquantel sulphonamide derivatives as antischistosomal drugs. J Enzyme Inhib Med Chem 2022 37 1479 1494 8BOV 36768690 X-ray structure of the adduct formed upon reaction of the five-coordinate Pt(II) complex, 1-Me,Me, with HEWL at pH 7.5 2022-11-15 2023-02-22 Annunziata, A.,Imbimbo, P.,Cucciolito, M.E.,Ferraro, G.,Langellotti, V.,Marano, A.,Melchiorre, M.,Tito, G.,Trifuoggi, M.,Monti, D.M.,Merlino, A.,Ruffo, F. Impact of Hydrophobic Chains in Five-Coordinate Glucoconjugate Pt(II) Anticancer Agents. Int J Mol Sci 2023 24 0 0 8BOY 36768690 X-ray structure of the adduct formed upon reaction of the five-coordinate Pt(II) complex, 1-Me,Me, with HEWL at pH 4.0 2022-11-15 2023-02-22 Annunziata, A.,Imbimbo, P.,Cucciolito, M.E.,Ferraro, G.,Langellotti, V.,Marano, A.,Melchiorre, M.,Tito, G.,Trifuoggi, M.,Monti, D.M.,Merlino, A.,Ruffo, F. Impact of Hydrophobic Chains in Five-Coordinate Glucoconjugate Pt(II) Anticancer Agents. Int J Mol Sci 2023 24 0 0 7YYE 38417111 Orthorombic crystal structure of YTHDF1 YTH domain (G459N mutant) form I 2022-02-17 2023-03-01 Cazzanelli, G.,Dalle Vedove, A.,Spagnolli, G.,Terruzzi, L.,Colasurdo, E.,Boldrini, A.,Patsilinakos, A.,Sturlese, M.,Grottesi, A.,Biasini, E.,Provenzani, A.,Quattrone, A.,Lolli, G. Pliability in the m 6 A-Binding Region Extends Druggability of YTH Domains. J.Chem.Inf.Model. 2024 0 0 0 7YYF 38417111 Orthorombic crystal structure of YTHDF1 YTH domain (G459N mutant) form II 2022-02-17 2023-03-01 Cazzanelli, G.,Dalle Vedove, A.,Spagnolli, G.,Terruzzi, L.,Colasurdo, E.,Boldrini, A.,Patsilinakos, A.,Sturlese, M.,Grottesi, A.,Biasini, E.,Provenzani, A.,Quattrone, A.,Lolli, G. Pliability in the m 6 A-Binding Region Extends Druggability of YTH Domains. J.Chem.Inf.Model. 2024 0 0 0 7YYJ 38417111 Tetragonal crystal structure of YTHDF1 YTH domain (544AVV546 mutant) 2022-02-18 2023-03-01 Cazzanelli, G.,Dalle Vedove, A.,Spagnolli, G.,Terruzzi, L.,Colasurdo, E.,Boldrini, A.,Patsilinakos, A.,Sturlese, M.,Grottesi, A.,Biasini, E.,Provenzani, A.,Quattrone, A.,Lolli, G. Pliability in the m 6 A-Binding Region Extends Druggability of YTH Domains. J.Chem.Inf.Model. 2024 0 0 0 7YZ8 38417111 Triclinic crystal structure of YTHDF1 YTH domain (544AVV546 mutant) 2022-02-19 2023-03-01 Cazzanelli, G.,Dalle Vedove, A.,Spagnolli, G.,Terruzzi, L.,Colasurdo, E.,Boldrini, A.,Patsilinakos, A.,Sturlese, M.,Grottesi, A.,Biasini, E.,Provenzani, A.,Quattrone, A.,Lolli, G. Pliability in the m 6 A-Binding Region Extends Druggability of YTH Domains. J.Chem.Inf.Model. 2024 0 0 0 7YZH 35635137 Schistosoma Mansoni Carbonic Anhydrase in complex with 4-oxo-N-(4-sulfamoylphenethyl)-1,3,4,6,7,11b-hexahydro-2H-pyrazino[2,1-a]isoquinoline-2-carbothioamide 2022-02-20 2023-03-01 Angeli, A.,Ferraroni, M.,Carta, F.,Haberli, C.,Keiser, J.,Costantino, G.,Supuran, C.T. Development of Praziquantel sulphonamide derivatives as antischistosomal drugs. J Enzyme Inhib Med Chem 2022 37 1479 1494 7VUB Phloem lectin (PP2) complex with Nitrobenzene 2021-11-02 2023-03-08 Sivaji, N.,Bobbili, K.B.,Suguna, K.,Surolia, A. Structure and interactions of the phloem lectin (phloem protein 2) Cus17 from Cucumis sativus. Structure 2023 31 1 16 7Z6D X-ray structure of the adduct obtained upon reaction of [Rh2(OCOCH3)(OCOCF3)3] with RNase A (1) 2022-03-11 2023-03-22 Loreto, D.,Esposito, A.,Demitri, N.,Guaragna, A.,Merlino, A. Reactivity of a fluorine-containing dirhodium tetracarboxylate compound with proteins Dalton Trans 2022 51 0 0 7Z6G X-ray structure of the adduct obtained upon reaction of [Rh2(OCOCH3)(OCOCF3)3] with RNase A (2) 2022-03-11 2023-03-22 Loreto, D.,Esposito, A.,Demitri, N.,Guaragna, A.,Merlino, A. Reactivity of a fluorine-containing dirhodium tetracarboxylate compound with proteins Dalton Trans 2022 51 0 0 7Z6J X-ray structure of the adduct obtained upon reaction of [Rh2(OCOCH3)(OCOCF3)3] with HEWL 2022-03-11 2023-03-22 Loreto, D.,Esposito, A.,Demitri, N.,Guaragna, A.,Merlino, A. Reactivity of a fluorine-containing dirhodium tetracarboxylate compound with proteins Dalton Trans 2022 51 0 0 8A5V 36851825 Crystal structure of the human phosposerine aminotransferase (PSAT) 2022-06-16 2023-03-29 Marchesani, F.,Zangelmi, E.,Murtas, G.,Costanzi, E.,Ullah, R.,Peracchi, A.,Bruno, S.,Pollegioni, L.,Mozzarelli, A.,Storici, P.,Campanini, B. L-serine biosynthesis in the human central nervous system: Structure and function of phosphoserine aminotransferase. Protein Sci. 2023 32 0 0 8A5W 36851825 Crystal structure of the human phosphoserine aminotransferase (PSAT) in complex with O-phosphoserine 2022-06-16 2023-03-29 Marchesani, F.,Zangelmi, E.,Murtas, G.,Costanzi, E.,Ullah, R.,Peracchi, A.,Bruno, S.,Pollegioni, L.,Mozzarelli, A.,Storici, P.,Campanini, B. L-serine biosynthesis in the human central nervous system: Structure and function of phosphoserine aminotransferase. Protein Sci. 2023 32 0 0 7ZL5 Azosemide in complex with Carbonic Anhydrase I 2022-04-14 2023-04-26 Ferraroni, M.,Angeli, A.,Pinteala, M.,Supuran, C.T. Sulfonamide diuretic azosemide as an efficient carbonic anhydrase inhibitor J.Mol.Struct. 2022 1268 133672 0 7ZL6 Azosemide in complex with human Carbonic anhydrase II (hCA II) 2022-04-14 2023-04-26 Ferraroni, M.,Angeli, A.,Pinteala, M.,Supuran, C.T. Sulfonamide diuretic azosemide as an efficient carbonic anhydrase inhibitor J.Mol.Struct. 2022 1268 133672 0 7XMP High resolution structure of lectin-like Ox-LDL receptor 1 in space group P 32 2 1 2022-04-26 2023-05-03 Tomar, A.,Arockiasamy, A.,Varughese, K.I. High resolution structure of lectin like Ox-LDL receptor 1 in space group P 32 2 1 To Be Published 0 0 0 0 8OKK 37043904 Crystal structure of F2F-2020184-00X bound to the main protease (3CLpro/Mpro) of SARS-CoV-2. 2023-03-28 2023-05-03 Stefanelli, I.,Corona, A.,Cerchia, C.,Cassese, E.,Improta, S.,Costanzi, E.,Pelliccia, S.,Morasso, S.,Esposito, F.,Paulis, A.,Scognamiglio, S.,Di Leva, F.S.,Storici, P.,Brindisi, M.,Tramontano, E.,Cannalire, R.,Summa, V. Broad-spectrum coronavirus 3C-like protease peptidomimetic inhibitors effectively block SARS-CoV-2 replication in cells: Design, synthesis, biological evaluation, and X-ray structure determination. Eur.J.Med.Chem. 2023 253 115311 115311 8OKL 37043904 Crystal structure of F2F-2020185-01X bound to the main protease (3CLpro/Mpro) of SARS-CoV-2. 2023-03-28 2023-05-03 Stefanelli, I.,Corona, A.,Cerchia, C.,Cassese, E.,Improta, S.,Costanzi, E.,Pelliccia, S.,Morasso, S.,Esposito, F.,Paulis, A.,Scognamiglio, S.,Di Leva, F.S.,Storici, P.,Brindisi, M.,Tramontano, E.,Cannalire, R.,Summa, V. Broad-spectrum coronavirus 3C-like protease peptidomimetic inhibitors effectively block SARS-CoV-2 replication in cells: Design, synthesis, biological evaluation, and X-ray structure determination. Eur.J.Med.Chem. 2023 253 115311 115311 8OKM 37043904 Crystal structure of F2F-2020197-00X bound to the main protease (3CLpro/Mpro) of SARS-CoV-2. 2023-03-28 2023-05-03 Stefanelli, I.,Corona, A.,Cerchia, C.,Cassese, E.,Improta, S.,Costanzi, E.,Pelliccia, S.,Morasso, S.,Esposito, F.,Paulis, A.,Scognamiglio, S.,Di Leva, F.S.,Storici, P.,Brindisi, M.,Tramontano, E.,Cannalire, R.,Summa, V. Broad-spectrum coronavirus 3C-like protease peptidomimetic inhibitors effectively block SARS-CoV-2 replication in cells: Design, synthesis, biological evaluation, and X-ray structure determination. Eur.J.Med.Chem. 2023 253 115311 115311 8OKN 37043904 Crystal structure of F2F-2020198-00X bound to the main protease (3CLpro/Mpro) of SARS-CoV-2. 2023-03-28 2023-05-03 Stefanelli, I.,Corona, A.,Cerchia, C.,Cassese, E.,Improta, S.,Costanzi, E.,Pelliccia, S.,Morasso, S.,Esposito, F.,Paulis, A.,Scognamiglio, S.,Di Leva, F.S.,Storici, P.,Brindisi, M.,Tramontano, E.,Cannalire, R.,Summa, V. Broad-spectrum coronavirus 3C-like protease peptidomimetic inhibitors effectively block SARS-CoV-2 replication in cells: Design, synthesis, biological evaluation, and X-ray structure determination. Eur.J.Med.Chem. 2023 253 115311 115311 7ZRB 37470018 Crystal structure of Beta-catenin Armadillo repeats domain in complex with the inhibitor RS6452 2022-05-04 2023-05-17 Nalli, M.,Di Magno, L.,Wen, Y.,Liu, X.,D'Ambrosio, M.,Puxeddu, M.,Parisi, A.,Sebastiani, J.,Sorato, A.,Coluccia, A.,Ripa, S.,Di Pastena, F.,Capelli, D.,Montanari, R.,Masci, D.,Urbani, A.,Naro, C.,Sette, C.,Orlando, V.,D'Angelo, S.,Biagioni, S.,Bigogno, C.,Dondio, G.,Pastore, A.,Stornaiuolo, M.,Canettieri, G.,Liu, T.,Silvestri, R.,La Regina, G. Novel N -(Heterocyclylphenyl)benzensulfonamide Sharing an Unreported Binding Site with T-Cell Factor 4 at the beta-Catenin Armadillo Repeats Domain as an Anticancer Agent. Acs Pharmacol Transl Sci 2023 6 1087 1103 7ZU6 37768728 Polyoxidovanadate interaction with proteins: crystal structure of lysozyme bound to tetra-vanadate ion (structure 1) 2022-05-11 2023-05-24 Ferraro, G.,Tito, G.,Sciortino, G.,Garribba, E.,Merlino, A. Stabilization and Binding of [V 4 O 12 ] 4- and Unprecedented [V 20 O 54 (NO 3 )] n- to Lysozyme upon Loss of Ligands and Oxidation of the Potential Drug V IV O(acetylacetonato) 2. Angew.Chem.Int.Ed.Engl. 2023 62 0 0 7YK3 37167974 Crystal structure of DarTG toxin-antitoxin complex from Mycobacterium tuberculosis 2022-07-21 2023-05-31 Deep, A.,Singh, L.,Kaur, J.,Velusamy, M.,Bhardwaj, P.,Singh, R.,Thakur, K.G. Structural insights into DarT toxin neutralization by cognate DarG antitoxin: ssDNA mimicry by DarG C-terminal domain keeps the DarT toxin inhibited. Structure 2023 31 780 0 7ZW7 Crystal structure of Schistosoma mansoni HDAC8 in complex with a formate molecule in the active site 2022-05-19 2023-05-31 Saccoccia, F.,Giannaccari, M.,Ruberti, G. Crystal structure of Schistosoma mansoni HDAC8 in complex with a formate molecule in the active site To Be Published 0 0 0 0 8CE2 37199244 X-ray structure of the adduct formed upon reaction of a B-DNA double helical dodecamer with dirhodium tetraacetate 2023-02-01 2023-05-31 Tito, G.,Troisi, R.,Ferraro, G.,Geri, A.,Massai, L.,Messori, L.,Sica, F.,Merlino, A. Dirhodium tetraacetate binding to a B-DNA double helical dodecamer probed by X-ray crystallography and mass spectrometry. Dalton Trans 2023 52 6992 6996 8OM8 37195003 X-ray structure of lysozyme obtained upon reaction with [VIVO(empp)2] (Structure A) 2023-03-31 2023-06-07 Ferraro, G.,Paolillo, M.,Sciortino, G.,Pisanu, F.,Garribba, E.,Merlino, A. Implications of Protein Interaction in the Speciation of Potential V IV O-Pyridinone Drugs. Inorg.Chem. 2023 62 8407 8417 8OMS 37195003 X-ray structure of lysozyme obtained upon reaction with [VIVO(empp)2] (Structure B) 2023-03-31 2023-06-07 Ferraro, G.,Paolillo, M.,Sciortino, G.,Pisanu, F.,Garribba, E.,Merlino, A. Implications of Protein Interaction in the Speciation of Potential V IV O-Pyridinone Drugs. Inorg.Chem. 2023 62 8407 8417 8OMT 37195003 X-ray structure of lysozyme obtained upon reaction with [VIVO(empp)2] (Structure C) 2023-03-31 2023-06-07 Ferraro, G.,Paolillo, M.,Sciortino, G.,Pisanu, F.,Garribba, E.,Merlino, A. Implications of Protein Interaction in the Speciation of Potential V IV O-Pyridinone Drugs. Inorg.Chem. 2023 62 8407 8417 8CR0 37283561 Crystal structure of human carbonic anhydrase II in complex with a triazolyl benzoxaborole inhibitor 2023-03-07 2023-06-21 Nocentini, A.,Bonardi, A.,Bazzicalupi, C.,Alterio, V.,Esposito, D.,Monti, S.M.,Smietana, M.,De Simone, G.,Supuran, C.T.,Gratteri, P.,Winum, J.Y. 6-Substituted Triazolyl Benzoxaboroles as Selective Carbonic Anhydrase Inhibitors: In Silico Design, Synthesis, and X-ray Crystallography. J.Med.Chem. 2023 66 8118 8129 8BPH 36597851 X-ray structure of the adduct formed upon reaction of Lysozyme with [Ru2Cl(D-p-FPhF)(O2CCH3)3] (Structure 3) 2022-11-16 2023-06-28 Teran, A.,Ferraro, G.,Sanchez-Pelaez, A.E.,Herrero, S.,Merlino, A. Effect of Equatorial Ligand Substitution on the Reactivity with Proteins of Paddlewheel Diruthenium Complexes: Structural Studies. Inorg.Chem. 2023 62 670 674 8BPH 36597851 X-ray structure of the adduct formed upon reaction of Lysozyme with [Ru2Cl(D-p-FPhF)(O2CCH3)3] (Structure 3) 2022-11-16 2023-06-28 Teran, A.,Ferraro, G.,Sanchez-Pelaez, A.E.,Herrero, S.,Merlino, A. Effect of Equatorial Ligand Substitution on the Reactivity with Proteins of Paddlewheel Diruthenium Complexes: Structural Studies. Inorg.Chem. 2023 62 670 674 8BPJ 36597851 X-ray structure of the adduct formed upon reaction of Lysozyme with [Ru2Cl(D-p-FPhF)(O2CCH3)3] (Structure 1) 2023-01-17 2023-06-28 Teran, A.,Ferraro, G.,Sanchez-Pelaez, A.E.,Herrero, S.,Merlino, A. Effect of Equatorial Ligand Substitution on the Reactivity with Proteins of Paddlewheel Diruthenium Complexes: Structural Studies. Inorg.Chem. 2023 62 670 674 8BPJ 36597851 X-ray structure of the adduct formed upon reaction of Lysozyme with [Ru2Cl(D-p-FPhF)(O2CCH3)3] (Structure 1) 2023-01-17 2023-06-28 Teran, A.,Ferraro, G.,Sanchez-Pelaez, A.E.,Herrero, S.,Merlino, A. Effect of Equatorial Ligand Substitution on the Reactivity with Proteins of Paddlewheel Diruthenium Complexes: Structural Studies. Inorg.Chem. 2023 62 670 674 8BPU 36597851 X-ray structure of the adduct formed upon reaction of Lysozyme with [Ru2Cl(D-p-FPhF)(O2CCH3)3] (Structure 2) 2022-11-17 2023-06-28 Teran, A.,Ferraro, G.,Sanchez-Pelaez, A.E.,Herrero, S.,Merlino, A. Effect of Equatorial Ligand Substitution on the Reactivity with Proteins of Paddlewheel Diruthenium Complexes: Structural Studies. Inorg.Chem. 2023 62 670 674 8BPU 36597851 X-ray structure of the adduct formed upon reaction of Lysozyme with [Ru2Cl(D-p-FPhF)(O2CCH3)3] (Structure 2) 2022-11-17 2023-06-28 Teran, A.,Ferraro, G.,Sanchez-Pelaez, A.E.,Herrero, S.,Merlino, A. Effect of Equatorial Ligand Substitution on the Reactivity with Proteins of Paddlewheel Diruthenium Complexes: Structural Studies. Inorg.Chem. 2023 62 670 674 8BQM 36597851 X-ray structure of the adduct formed upon reaction of Lysozyme with [Ru2Cl(D-p-FPhF)(O2CCH3)3] (Structure 4) 2022-11-21 2023-06-28 Teran, A.,Ferraro, G.,Sanchez-Pelaez, A.E.,Herrero, S.,Merlino, A. Effect of Equatorial Ligand Substitution on the Reactivity with Proteins of Paddlewheel Diruthenium Complexes: Structural Studies. Inorg.Chem. 2023 62 670 674 8BQM 36597851 X-ray structure of the adduct formed upon reaction of Lysozyme with [Ru2Cl(D-p-FPhF)(O2CCH3)3] (Structure 4) 2022-11-21 2023-06-28 Teran, A.,Ferraro, G.,Sanchez-Pelaez, A.E.,Herrero, S.,Merlino, A. Effect of Equatorial Ligand Substitution on the Reactivity with Proteins of Paddlewheel Diruthenium Complexes: Structural Studies. Inorg.Chem. 2023 62 670 674 8CH4 37326584 Crystal structure of the ring cleaving dioxygenase 5-nitrosalicylate 1,2-dioxygenase from Bradyrhizobium sp. 2023-02-07 2023-07-05 Eppinger, E.,Stolz, A.,Ferraroni, M. Crystal structure of the monocupin ring-cleaving dioxygenase 5-nitrosalicylate 1,2-dioxygenase from Bradyrhizobium sp. Acta Crystallogr D Struct Biol 2023 79 632 640 8PKY 38038877 Structure of Chloroflexus aggregans flavin based fluorescent protein (CagFbFP) Q148V variant 2023-06-27 2023-07-05 Nikolaev, A.,Tropina, E.V.,Boldyrev, K.N.,Maksimov, E.G.,Borshchevskiy, V.,Mishin, A.,Yudenko, A.,Kuzmin, A.,Kuznetsova, E.,Semenov, O.,Remeeva, A.,Gushchin, I. Two distinct mechanisms of flavoprotein spectral tuning revealed by low-temperature and time-dependent spectroscopy. Protein Sci. 2024 33 0 0 8PM1 38038877 Structure of Chloroflexus aggregans flavin based fluorescent protein (CagFbFP) variant I52V A85Q 2023-06-27 2023-07-05 Nikolaev, A.,Tropina, E.V.,Boldyrev, K.N.,Maksimov, E.G.,Borshchevskiy, V.,Mishin, A.,Yudenko, A.,Kuzmin, A.,Kuznetsova, E.,Semenov, O.,Remeeva, A.,Gushchin, I. Two distinct mechanisms of flavoprotein spectral tuning revealed by low-temperature and time-dependent spectroscopy. Protein Sci. 2024 33 0 0 8I61 Crystal structure of Mycobacterium tuberculosis Uracil-DNA glycosylase in complex with Barbituric acid and Citric acid, Form I 2023-01-27 2023-07-12 Kesharwani, S.,Raj, P.,Paul, A.,Roy, K.,Bhanot, A.,Mehta, A.,Gopal, A.,Varshney, U.,Gopal, B.,Sundriyal, S. Crystal structures of non-uracil ring fragments in complex with Mycobacterium tuberculosis uracil DNA glycosylase (MtUng) as a starting point for novel inhibitor design: A case study with the barbituric acid fragment Eur.J.Med.Chem. 2023 258 115604 0 8I62 Crystal structure of Mycobacterium tuberculosis Uracil-DNA glycosylase in complex with Barbituric acid, Form I 2023-01-27 2023-07-12 Kesharwani, S.,Raj, P.,Paul, A.,Roy, K.,Bhanot, A.,Mehta, A.,Gopal, A.,Varshney, U.,Gopal, B.,Sundriyal, S. Crystal structures of non-uracil ring fragments in complex with Mycobacterium tuberculosis uracil DNA glycosylase (MtUng) as a starting point for novel inhibitor design: A case study with the barbituric acid fragment Eur.J.Med.Chem. 2023 258 115604 0 8I65 Crystal structure of Mycobacterium tuberculosis Uracil-DNA glycosylase in complex with isoorotic acid (2,4-Dihydroxypyrimidine-5-carboxylic Acid), Form I 2023-01-27 2023-07-12 Kesharwani, S.,Raj, P.,Paul, A.,Roy, K.,Bhanot, A.,Mehta, A.,Gopal, A.,Varshney, U.,Gopal, B.,Sundriyal, S. Crystal structures of non-uracil ring fragments in complex with Mycobacterium tuberculosis uracil DNA glycosylase (MtUng) as a starting point for novel inhibitor design: A case study with the barbituric acid fragment Eur.J.Med.Chem. 2023 258 115604 0 8I67 Crystal structure of Mycobacterium tuberculosis Uracil-DNA glycosylase in complex with 2,4-Thiazolidinedione, Form I 2023-01-27 2023-07-12 Kesharwani, S.,Raj, P.,Paul, A.,Roy, K.,Bhanot, A.,Mehta, A.,Gopal, A.,Varshney, U.,Gopal, B.,Sundriyal, S. Crystal structures of non-uracil ring fragments in complex with Mycobacterium tuberculosis uracil DNA glycosylase (MtUng) as a starting point for novel inhibitor design: A case study with the barbituric acid fragment Eur.J.Med.Chem. 2023 258 115604 0 8OO3 37337706 X-ray structure of the adduct formed upon reaction of cisplatin with human angiogenin after 5 days soaking 2023-04-04 2023-07-12 Ferraro, G.,Sanfilippo, V.,Chiaverini, L.,Satriano, C.,Marzo, T.,Merlino, A.,La Mendola, D. Cisplatin binding to angiogenin protein: new molecular pathways and targets for the drug's anticancer activity. Dalton Trans 2023 52 9058 9067 8OO4 37337706 X-ray structure of the adduct formed upon reaction of cisplatin with human angiogenin after 1 month soaking 2023-04-04 2023-07-12 Ferraro, G.,Sanfilippo, V.,Chiaverini, L.,Satriano, C.,Marzo, T.,Merlino, A.,La Mendola, D. Cisplatin binding to angiogenin protein: new molecular pathways and targets for the drug's anticancer activity. Dalton Trans 2023 52 9058 9067 8BW5 37503836 X-ray structure of the complex between human alpha thrombin and the duplex/quadruplex aptamer M08s-1_41mer 2022-12-06 2023-07-19 Troisi, R.,Napolitano, V.,Rossitto, E.,Osman, W.,Nagano, M.,Wakui, K.,Popowicz, G.M.,Yoshimoto, K.,Sica, F. Steric hindrance and structural flexibility shape the functional properties of a guanine-rich oligonucleotide. Nucleic Acids Res. 2023 51 8880 8890 8PFT X-ray structure of the adduct formed upon reaction of Lysozyme with K2[Ru2(D-p-FPhF)(CO3)3] in condition A 2023-06-16 2023-07-19 Herrero Dominguez, S.,Teran, A.,Ferraro, G.,Sanchez-Pelaez, A.E.,Merlino, A. Charge effect in protein metalation reactions by diruthenium complexes Inorg Chem Front 2023 0 0 0 8PFU X-ray structure of the adduct formed upon reaction of Lysozyme with K3[Ru2(CO3)4] in condition A 2023-06-16 2023-07-19 Herrero Dominguez, S.,Teran, A.,Ferraro, G.,Sanchez-Pelaez, A.E.,Merlino, A. Charge effect in protein metalation reactions by diruthenium complexes Inorg Chem Front 2023 0 0 0 8PFV X-ray structure of the adduct formed upon reaction of Lysozyme with [Ru2Cl(DAniF)(O2CCH3)3] in condition A 2023-06-16 2023-07-19 Herrero Dominguez, S.,Teran, A.,Ferraro, G.,Sanchez-Pelaez, A.E.,Merlino, A. Charge effect in protein metalation reactions by diruthenium complexes Inorg Chem Front 2023 0 0 0 8PFW X-ray structure of the adduct formed upon reaction of Lysozyme with K2[Ru2(DAniF)(CO3)3] in condition A 2023-06-16 2023-07-19 Herrero Dominguez, S.,Teran, A.,Ferraro, G.,Sanchez-Pelaez, A.E.,Merlino, A. Charge effect in protein metalation reactions by diruthenium complexes Inorg Chem Front 2023 0 0 0 8PFX X-ray structure of the adduct formed upon reaction of Lysozyme with K2[Ru2(D-p-FPhF)(CO3)3] in condition B 2023-06-16 2023-07-19 Herrero Dominguez, S.,Teran, A.,Ferraro, G.,Sanchez-Pelaez, A.E.,Merlino, A. Charge effect in protein metalation reactions by diruthenium complexes Inorg Chem Front 2023 0 0 0 8PFY X-ray structure of the adduct formed upon reaction of Lysozyme with K2[Ru2(DAniF)(CO3)3] in condition B 2023-06-16 2023-07-19 Herrero Dominguez, S.,Teran, A.,Ferraro, G.,Sanchez-Pelaez, A.E.,Merlino, A. Charge effect in protein metalation reactions by diruthenium complexes Inorg Chem Front 2023 0 0 0 8GTU 37394197 Crystal Structure of putative amino acid binding periplasmic ABC transporter protein from Candidatus Liberibacter asiaticus in complex with Clidinium 2022-09-08 2023-07-26 Lonare, S.,Sharma, M.,Dalal, V.,Gubyad, M.,Kumar, P.,Nath Gupta, D.,Pareek, A.,Tomar, S.,Kumar Ghosh, D.,Kumar, P.,Kumar Sharma, A. Identification and evaluation of potential inhibitor molecules against TcyA from Candidatus Liberibacter asiaticus. J.Struct.Biol. 2023 215 107992 107992 8H73 37491224 Crystal structure of antibody scFv against M2e Influenza peptide 2022-10-18 2023-08-02 Kumar, U.,Goyal, P.,Madni, Z.K.,Kamble, K.,Gaur, V.,Rajala, M.S.,Salunke, D.M. A structure and knowledge-based combinatorial approach to engineering universal scFv antibodies against influenza M2 protein. J.Biomed.Sci. 2023 30 56 56 8OR9 37466248 Human holo aromatic L-amino acid decarboxylase (AADC) native structure at physiological pH 2023-04-13 2023-08-30 Bisello, G.,Ribeiro, R.P.,Perduca, M.,Belviso, B.D.,Polverino De' Laureto, P.,Giorgetti, A.,Caliandro, R.,Bertoldi, M. Human aromatic amino acid decarboxylase is an asymmetric and flexible enzyme: Implication in aromatic amino acid decarboxylase deficiency. Protein Sci. 2023 32 0 0 8GRW Spiroplasma melliferum FtsZ F224M bound to GDP 2022-09-02 2023-09-06 Chakraborty, J.,Pananghat, G. Structural basis of kinetic polarity of FtsZ from cell wall less bacterium Spiroplasma To Be Published 0 0 0 0 8PH5 37660867 X-ray structure of the adduct formed upon reaction of Lysozyme with [Ru2Cl(DPhF)2(O2CCH3)2] in condition B 2023-06-19 2023-09-13 Teran, A.,Ferraro, G.,Imbimbo, P.,Sanchez-Pelaez, A.E.,Monti, D.M.,Herrero, S.,Merlino, A. Steric hindrance and charge influence on the cytotoxic activity and protein binding properties of diruthenium complexes. Int.J.Biol.Macromol. 2023 253 126666 126666 8PH6 37660867 X-ray structure of the adduct formed upon reaction of Lysozyme with K2[Ru2(DPhF)(CO3)3] in condition B 2023-06-19 2023-09-13 Teran, A.,Ferraro, G.,Imbimbo, P.,Sanchez-Pelaez, A.E.,Monti, D.M.,Herrero, S.,Merlino, A. Steric hindrance and charge influence on the cytotoxic activity and protein binding properties of diruthenium complexes. Int.J.Biol.Macromol. 2023 253 126666 126666 8PH7 37660867 X-ray structure of the adduct formed upon reaction of Lysozyme with [Ru2Cl(DPhF)(O2CCH3)3] in condition A 2023-06-19 2023-09-13 Teran, A.,Ferraro, G.,Imbimbo, P.,Sanchez-Pelaez, A.E.,Monti, D.M.,Herrero, S.,Merlino, A. Steric hindrance and charge influence on the cytotoxic activity and protein binding properties of diruthenium complexes. Int.J.Biol.Macromol. 2023 253 126666 126666 8PH8 37660867 X-ray structure of the adduct formed upon reaction of Lysozyme with [Ru2Cl(DPhF)2(O2CCH3)2] in condition A 2023-06-19 2023-09-13 Teran, A.,Ferraro, G.,Imbimbo, P.,Sanchez-Pelaez, A.E.,Monti, D.M.,Herrero, S.,Merlino, A. Steric hindrance and charge influence on the cytotoxic activity and protein binding properties of diruthenium complexes. Int.J.Biol.Macromol. 2023 253 126666 126666 8B04 STRUCTURE OF PORCINE PANCREATIC ELASTASE BOUND TO A FRAGMENT OF AN ISOXAZOLONE INHIBITOR 2022-09-07 2023-09-20 Gerace, A.,Masini, V.,Crocetti, L.,Giovannoni, M.P.,Ferraroni, M. X-ray structural study of human neutrophil elastase inhibition with a series of azaindoles, azaindazoles and isoxazolones J.Mol.Struct. 2023 1274 134595 0 8B1Y STRUCTURE OF PORCINE PANCREATIC ELASTASE BOUND TO A FRAGMENT OF A 5-AZAINDAZOLE INHIBITOR 2022-09-12 2023-09-20 Gerace, A.,Masini, V.,Crocetti, L.,Giovannoni, M.P.,Ferraroni, M. X-ray structural study of human neutrophil elastase inhibition with a series of azaindoles, azaindazoles and isoxazolones J.Mol.Struct. 2023 1274 134595 0 8B49 STRUCTURE OF PORCINE PANCREATIC ELASTASE BOUND TO A FRAGMENT (m-toluoylcarbonyl group) OF A 5-AZAINDOLE INHIBITOR 2022-09-20 2023-09-20 Gerace, A.,Masini, V.,Crocetti, L.,Giovannoni, M.P.,Ferraroni, M. X-ray structural study of human neutrophil elastase inhibition with a series of azaindoles, azaindazoles and isoxazolones J.Mol.Struct. 2023 1274 134595 0 8B53 Structure of porcine pancreatic elastase bound to a fragment of a 4-azaindole inhibitor 2022-09-21 2023-09-20 Gerace, A.,Masini, V.,Crocetti, L.,Giovannoni, M.P.,Ferraroni, M. X-ray structural study of human neutrophil elastase inhibition with a series of azaindoles, azaindazoles and isoxazolones J.Mol.Struct. 2023 1274 134595 0 8C3D 37853179 Sulfonated Calpeptin is a promising drug candidate against SARS-CoV-2 infections 2022-12-23 2023-09-27 Reinke, P.Y.A.,de Souza, E.E.,Gunther, S.,Falke, S.,Lieske, J.,Ewert, W.,Loboda, J.,Herrmann, A.,Rahmani Mashhour, A.,Karnicar, K.,Usenik, A.,Lindic, N.,Sekirnik, A.,Botosso, V.F.,Santelli, G.M.M.,Kapronezai, J.,de Araujo, M.V.,Silva-Pereira, T.T.,Filho, A.F.S.,Tavares, M.S.,Florez-Alvarez, L.,de Oliveira, D.B.L.,Durigon, E.L.,Giaretta, P.R.,Heinemann, M.B.,Hauser, M.,Seychell, B.,Bohler, H.,Rut, W.,Drag, M.,Beck, T.,Cox, R.,Chapman, H.N.,Betzel, C.,Brehm, W.,Hinrichs, W.,Ebert, G.,Latham, S.L.,Guimaraes, A.M.S.,Turk, D.,Wrenger, C.,Meents, A. Calpeptin is a potent cathepsin inhibitor and drug candidate for SARS-CoV-2 infections. Commun Biol 2023 6 1058 1058 8C3D 37853179 Sulfonated Calpeptin is a promising drug candidate against SARS-CoV-2 infections 2022-12-23 2023-09-27 Reinke, P.Y.A.,de Souza, E.E.,Gunther, S.,Falke, S.,Lieske, J.,Ewert, W.,Loboda, J.,Herrmann, A.,Rahmani Mashhour, A.,Karnicar, K.,Usenik, A.,Lindic, N.,Sekirnik, A.,Botosso, V.F.,Santelli, G.M.M.,Kapronezai, J.,de Araujo, M.V.,Silva-Pereira, T.T.,Filho, A.F.S.,Tavares, M.S.,Florez-Alvarez, L.,de Oliveira, D.B.L.,Durigon, E.L.,Giaretta, P.R.,Heinemann, M.B.,Hauser, M.,Seychell, B.,Bohler, H.,Rut, W.,Drag, M.,Beck, T.,Cox, R.,Chapman, H.N.,Betzel, C.,Brehm, W.,Hinrichs, W.,Ebert, G.,Latham, S.L.,Guimaraes, A.M.S.,Turk, D.,Wrenger, C.,Meents, A. Calpeptin is a potent cathepsin inhibitor and drug candidate for SARS-CoV-2 infections. Commun Biol 2023 6 1058 1058 8CQM 37838694 Broad-range phospholipase C from Listeria monocytogenes 2023-03-06 2023-10-18 Petrisic, N.,Adamek, M.,Kezar, A.,Hocevar, S.B.,Zagar, E.,Anderluh, G.,Podobnik, M. Structural basis for the unique molecular properties of broad-range phospholipase C from Listeria monocytogenes. Nat Commun 2023 14 6474 6474 8H5S Crystal structure of Rv3400 from Mycobacterium tuberculosis 2022-10-13 2023-10-25 Singh, L.,Karthikeyan, S.,Thakur, K.G. Crystal structure of Rv3400 from Mycobacterium tuberculosis To Be Published 0 0 0 0 8BJX Crystal structure of human Carbonic anhydrase II in complex with (R)-4-(3-(1-(6-nitropyridin-2-yl)pyrrolidin-3-yl)thioureido)benzenesulfonamide 2022-11-08 2023-11-22 Angeli, A.,Ferraroni, M. Crystal structure of human Carbonic anhydrase II in complex with (R)-4-(3-(1-(6-nitropyridin-2-yl)pyrrolidin-3-yl)thioureido)benzenesulfonamide To Be Published 0 0 0 0 8J6E 37988924 Structure insights into the NADPH quinone oxidoreductase from Leishmania donovani 2023-04-25 2023-11-22 Vishwakarma, C.,Ansari, A.,Pratap, J.V. Distinct oligomerization and NADPH binding modes observed between L. donovani and human quinone oxidoreductases. Biochem.Biophys.Res.Commun. 2023 690 149096 149096 8BOE Human Carbonic Anhydrase I in complex with (S)-4-(3-(1-(6-nitropyridin-2-yl)pyrrolidin-3-yl)thioureido)benzenesulfonamide 2022-11-15 2023-11-29 Angeli, A.,Ferraroni, M. Human Carbonic Anhydrase I in complex with (S)-4-(3-(1-(6-nitropyridin-2-yl)pyrrolidin-3-yl)thioureido)benzenesulfonamide To Be Published 0 0 0 0 8BZZ Crystal structure of carbonic anhydrase 2 4-(dimethylamino)-N-nitrobenzenesulfonamide 2022-12-15 2023-12-27 Angeli, A.,Ferraroni, M. Crystal structure of carbonic anhydrase 2 4-(dimethylamino)-N-nitrobenzenesulfonamide To Be Published 0 0 0 0 8CMX 38123809 Structure of sphingosine-1-phosphate lyase (SPL) from Aspergillus fumigatus 2023-02-21 2024-01-03 Cellini, B.,Pampalone, G.,Camaioni, E.,Pariano, M.,Catalano, F.,Zelante, T.,Dindo, M.,Macchioni, L.,Di Veroli, A.,Galarini, R.,Paoletti, F.,Davidescu, M.,Stincardini, C.,Vascelli, G.,Bellet, M.M.,Saba, J.,Giovagnoli, S.,Giardina, G.,Romani, L.,Costantini, C. Dual species sphingosine-1-phosphate lyase inhibitors to combine antifungal and anti-inflammatory activities in cystic fibrosis: a feasibility study. Sci Rep 2023 13 22692 22692 8C39 X-ray structure of HEWL upon reaction with a Ruthenium(II)-arene Complexed with Glycosylated Carbene Ligands (5) 2022-12-23 2024-01-10 Annunziata, A.,Cucciolito, M.E.,Di Ronza, M.,Ferraro, G.,Hadiji, M.,Merlino, A.,Scopelliti, R.,Ruffo, F.,Dyson, P. Ruthenium(II)-arene Complexes with Glycosylated Carbene Ligands: Synthesis, Characterization, Antiproliferative Activity, In Solution and Crystallographic Evidences of Macromolecule Binding To Be Published 0 0 0 0 8C3B X-ray structure of RNase A upon reaction with a Ruthenium(II)-arene Complexed with Glycosylated Carbene Ligands (5) 2022-12-23 2024-01-10 Annunziata, A.,Cucciolito, M.E.,Di Ronza, M.,Ferraro, G.,Hadiji, M.,Merlino, A.,Scopelliti, R.,Ruffo, F.,Dyson, P. Ruthenium(II)-arene Complexes with Glycosylated Carbene Ligands: Synthesis, Characterization, Antiproliferative Activity, In Solution and Crystallographic Evidences of Macromolecule Binding To Be Published 0 0 0 0 8PTE 37768728 Polyoxidovanadate interaction with proteins: crystal structure of lysozyme bound to octadecavanadate ion (structure B) 2023-07-14 2024-01-10 Ferraro, G.,Tito, G.,Sciortino, G.,Garribba, E.,Merlino, A. Stabilization and Binding of [V 4 O 12 ] 4- and Unprecedented [V 20 O 54 (NO 3 )] n- to Lysozyme upon Loss of Ligands and Oxidation of the Potential Drug V IV O(acetylacetonato) 2. Angew.Chem.Int.Ed.Engl. 2023 62 0 0 8C63 38270175 Crystal structure of arsenoplatin-1/B-DNA adduct obtained upon 4 h of soaking 2023-01-11 2024-01-31 Troisi, R.,Tito, G.,Ferraro, G.,Sica, F.,Massai, L.,Geri, A.,Cirri, D.,Messori, L.,Merlino, A. On the mechanism of action of arsenoplatins: arsenoplatin-1 binding to a B-DNA dodecamer. Dalton Trans 2024 53 3476 3483 8C64 38270175 Crystal structure of arsenoplatin-1/B-DNA adduct obtained upon 48 h of soaking 2023-01-11 2024-01-31 Troisi, R.,Tito, G.,Ferraro, G.,Sica, F.,Massai, L.,Geri, A.,Cirri, D.,Messori, L.,Merlino, A. On the mechanism of action of arsenoplatins: arsenoplatin-1 binding to a B-DNA dodecamer. Dalton Trans 2024 53 3476 3483 8QIJ 38169270 Crystallographic Structure of a Salicylate Synthase from M. abscessus (Mab-SaS) 2023-09-12 2024-01-31 Mori, M.,Cocorullo, M.,Tresoldi, A.,Cazzaniga, G.,Gelain, A.,Stelitano, G.,Chiarelli, L.R.,Tomaiuolo, M.,Delre, P.,Mangiatordi, G.F.,Garofalo, M.,Cassetta, A.,Covaceuszach, S.,Villa, S.,Meneghetti, F. Structural basis for specific inhibition of salicylate synthase from Mycobacterium abscessus. Eur.J.Med.Chem. 2024 265 116073 116073 8Q0R 38287601 X-ray structure of MNEI mutant Mut9 (E23A, C41A, Y65R, S76Y) 2023-07-29 2024-02-07 Lucignano, R.,Spadaccini, R.,Merlino, A.,Ami, D.,Natalello, A.,Ferraro, G.,Picone, D. Structural insights and aggregation propensity of a super-stable monellin mutant: A new potential building block for protein-based nanostructured materials. Int.J.Biol.Macromol. 2024 254 127775 127775 8Q0S 38287601 X-ray structure of the single chain monellin derivative MNEI 2023-07-29 2024-02-07 Lucignano, R.,Spadaccini, R.,Merlino, A.,Ami, D.,Natalello, A.,Ferraro, G.,Picone, D. Structural insights and aggregation propensity of a super-stable monellin mutant: A new potential building block for protein-based nanostructured materials. Int.J.Biol.Macromol. 2024 254 127775 127775 8QYT 38284493 Human Pyridoxine-5'-phosphate oxidase in complex with PLP 2023-10-26 2024-02-07 Barile, A.,Graziani, C.,Antonelli, L.,Parroni, A.,Fiorillo, A.,di Salvo, M.L.,Ilari, A.,Giorgi, A.,Rosignoli, S.,Paiardini, A.,Contestabile, R.,Tramonti, A. Identification of the pyridoxal 5'-phosphate allosteric site in human pyridox(am)ine 5'-phosphate oxidase. Protein Sci. 2024 33 0 0 8QYW 38284493 Human Pyridoxine-5'-phosphate oxidase mutant R225H 2023-10-26 2024-02-07 Barile, A.,Graziani, C.,Antonelli, L.,Parroni, A.,Fiorillo, A.,di Salvo, M.L.,Ilari, A.,Giorgi, A.,Rosignoli, S.,Paiardini, A.,Contestabile, R.,Tramonti, A. Identification of the pyridoxal 5'-phosphate allosteric site in human pyridox(am)ine 5'-phosphate oxidase. Protein Sci. 2024 33 0 0 8RI5 38270175 Crystal structure of transplatin/B-DNA adduct obtained upon 48 h of soaking 2023-12-18 2024-02-07 Troisi, R.,Tito, G.,Ferraro, G.,Sica, F.,Massai, L.,Geri, A.,Cirri, D.,Messori, L.,Merlino, A. On the mechanism of action of arsenoplatins: arsenoplatin-1 binding to a B-DNA dodecamer. Dalton Trans 2024 53 3476 3483 8IA6 Crystal structure of scFv antibody against Phospholipase A2 of Echis carinatus venom 2023-02-07 2024-02-14 Kumar, A.,Madni, Z.K.,Salunke, D.M. Crystal structure of scFv antibody against Phospholipase A2 of Echis carinatus venom To Be Published 0 0 0 0 8CDX Human carbonic anhydrase I complexed with 4-(3-ethylureido)benzenesulfonamide 2023-02-01 2024-02-21 Angeli, A.,Ferraroni, M. Human carbonic anhydrase I complexed with 4-(3-ethylureido)benzenesulfonamide To Be Published 0 0 0 0 8CDZ human carbonic anhydrase I complexed with 4-(3-butylureido)benzenesulfonamide 2023-02-01 2024-02-21 Angeli, A.,Ferraroni, M. human carbonic anhydrase I complexed with 4-(3-butylureido)benzenesulfonamide To Be Published 0 0 0 0 8CON 38308388 Crystal structure of alcohol dehydrogenase from Arabidopsis thaliana in complex with NADH 2023-02-28 2024-02-21 Meloni, M.,Rossi, J.,Fanti, S.,Carloni, G.,Tedesco, D.,Treffon, P.,Piccinini, L.,Falini, G.,Trost, P.,Vierling, E.,Licausi, F.,Giuntoli, B.,Musiani, F.,Fermani, S.,Zaffagnini, M. Structural and biochemical characterization of Arabidopsis alcohol dehydrogenases reveals distinct functional properties but similar redox sensitivity. Plant J. 2024 0 0 0 8KDX 38218365 Tau-S214 Phosphorylation Inhibits Fyn Kinase Interaction and Increases the Decay Time of NMDAR-mediated Current 2023-08-10 2024-02-28 Jos, S.,Poulose, R.,Kambaru, A.,Gogoi, H.,Dalavaikodihalli Nanjaiah, N.,Padmanabhan, B.,Mehta, B.,Padavattan, S. Tau-S214 Phosphorylation Inhibits Fyn Kinase Interaction and Increases the Decay Time of NMDAR-mediated Current. J.Mol.Biol. 2024 436 168445 168445 8RI3 38270175 Crystal structure of transplatin/B-DNA adduct obtained upon 7 days of soaking 2023-12-18 2024-02-28 Troisi, R.,Tito, G.,Ferraro, G.,Sica, F.,Massai, L.,Geri, A.,Cirri, D.,Messori, L.,Merlino, A. On the mechanism of action of arsenoplatins: arsenoplatin-1 binding to a B-DNA dodecamer. Dalton Trans 2024 53 3476 3483 8OGF Human Carbonic Anhydrase II in complex with 4-(((1-(3-((3aR,7R,7aS)-7-hydroxy-2,2-dimethyltetrahydro-[1,3]dioxolo[4,5-c]pyridin-5(4H)-yl)propyl)-1H-1,2,3-triazol-4-yl)methyl)amino)benzenesulfonamide 2023-03-20 2024-03-27 Angeli, A.,Ferraroni, M. Human Carbonic Anhydrase II in complex with 4-(((1-(3-((3aR,7R,7aS)-7-hydroxy-2,2-dimethyltetrahydro-[1,3]dioxolo[4,5-c]pyridin-5(4H)-yl)propyl)-1H-1,2,3-triazol-4-yl)methyl)amino)benzenesulfonamide To Be Published 0 0 0 0 8PF3 38164929 Crystal structure of Trypanosoma brucei trypanothione reductase in complex with 1-(3,4-dichlorobenzyl)-4-(((5-((4-fluorophenethyl)carbamoyl)furan-2-yl)methyl)(4-fluorophenyl)carbamoyl)-1-(3-phenylpropyl)piperazin-1-ium 2023-06-15 2024-04-03 Exertier, C.,Salerno, A.,Antonelli, L.,Fiorillo, A.,Ocello, R.,Seghetti, F.,Caciolla, J.,Uliassi, E.,Masetti, M.,Fiorentino, E.,Orsini, S.,Di Muccio, T.,Ilari, A.,Bolognesi, M.L. Fragment Merging, Growing, and Linking Identify New Trypanothione Reductase Inhibitors for Leishmaniasis. J.Med.Chem. 2024 67 402 419 8PF5 38164929 Crystal structure of Trypanosoma brucei trypanothione reductase in complex with 1-(3,4-dichlorobenzyl)-4-(((5-((4-fluorophenethyl)carbamoyl)furan-2-yl)methyl)carbamoyl)-1-(3-phenylpropyl)piperazin-1-ium 2023-06-15 2024-04-03 Exertier, C.,Salerno, A.,Antonelli, L.,Fiorillo, A.,Ocello, R.,Seghetti, F.,Caciolla, J.,Uliassi, E.,Masetti, M.,Fiorentino, E.,Orsini, S.,Di Muccio, T.,Ilari, A.,Bolognesi, M.L. Fragment Merging, Growing, and Linking Identify New Trypanothione Reductase Inhibitors for Leishmaniasis. J.Med.Chem. 2024 67 402 419