PDB_ID PUBMED_CID STRUCTURE TITLE DEPOSITION DATE RELEASE DATE AUTHORS CITATION TITLE JOURNAL YEAR VOLUME FIRST PAGE LAST PAGE 1K0E 11841211 THE CRYSTAL STRUCTURE OF AMINODEOXYCHORISMATE SYNTHASE FROM FORMATE GROWN CRYSTALS 2001-09-19 2002-02-27 Parsons, J.F.,Jensen, P.Y.,Pachikara, A.S.,Howard, A.J.,Eisenstein, E.,Ladner, J.E. Structure of Escherichia coli aminodeoxychorismate synthase: architectural conservation and diversity in chorismate-utilizing enzymes. Biochemistry 2002 41 2198 2208 1MC2 12871974 monomeric LYS-49 phospholipase A2 homologue purified from AG 2002-08-05 2002-08-21 Liu, Q.,Huang, Q.Q.,Teng, M.K.,Weeks, C.M.,Jelsch, C.,Zhang, R.G.,Niu, L.W. The crystal structure of a novel, inactive, lysine 49 PLA2 from Agkistrodon acutus venom: an ultrahigh resolution, AB initio structure determination J.Biol.Chem. 2003 278 41400 41408 1JO0 12360533 Structure of HI1333, a Hypothetical Protein from Haemophilus influenzae with Structural Similarity to RNA-binding Proteins 2001-07-26 2002-11-20 Willis, M.A.,Krajewski, W.,Chalamasetty, V.R.,Reddy, P.,Howard, A.,Herzberg, O. Structure of HI1333 (YhbY), a putative RNA-binding protein from Haemophilus influenzae Proteins 2002 49 423 426 1IN0 12943362 YAJQ PROTEIN (HI1034) 2001-05-11 2003-06-10 Teplyakov, A.,Obmolova, G.,Bir, N.,Reddy, P.,Howard, A.J.,Gilliland, G.L. Crystal structure of the YajQ protein from Haemophilus influenzae reveals a tandem of RNP-like domains J.STRUCT.FUNCT.GENOM. 2003 4 1 9 1GQQ MURC - Crystal structure of the apo-enzyme from Haemophilus influenzae 2001-12-03 2003-06-15 Skarzynski, T.,Cleasby, A.,Domenici, E.,Gevi, M.,Shaw, J. Crystal Structures of Udp-N-Acetylmuramate-L-Alanine Ligase (Murc) from Haemophilus Influenzae To be Published 0 0 0 0 1ORY 12958592 FLAGELLAR EXPORT CHAPERONE IN COMPLEX WITH ITS COGNATE BINDING PARTNER 2003-03-17 2003-09-16 Evdokimov, A.G.,Phan, J.,Tropea, J.E.,Routzahn, K.M.,Peters III, H.K.,Pokross, M.,Waugh, D.S. Similar modes of polypeptide recognition by export chaperones in flagellar biosynthesis and type III secretion Nat.Struct.Biol. 2003 10 789 793 1Q6P 14516196 THE STRUCTURE OF PHOSPHOTYROSINE PHOSPHATASE 1B IN COMPLEX WITH COMPOUND 6 2003-08-13 2003-09-30 Scapin, G.,Patel, S.B.,Becker, J.W.,Wang, Q.,Desponts, C.,Waddleton, D.,Skorey, K.,Cromlish, W.,Bayly, C.,Therien, M.,Gauthier, J.Y.,Li, C.S.,Lau, C.K.,Ramachandran, C.,Kennedy, B.P.,Asante-Appiah, E. 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Bioorg.Med.Chem.Lett. 2007 17 4824 4828 2I78 Crystal structure of human dipeptidyl peptidase IV (DPP IV) complexed with ABT-341, a cyclohexene-constrained phenethylamine inhibitor 2006-08-30 2007-10-09 Pei, Z.,Li, X.,vonGeldern, T.W.,Madar, D.J.,L Longenecker, K.,Yong, H.,Lubben, T.H.,Stewart, K.D.,Zinker, B.A.,Backes, B.J.,Judd, A.S.,Mulhern, M.,Ballaron, S.J.,Stashko, M.A.,Mika, A.K.,Beno, D.W.A.,Reinhart, G.A.,Fryer, R.M.,Preusser, L.C.,Kempf-Grote, A.J.,Sham, H.L.,Trevillyan, J.M. Discovery of Cyclohexene-constrained Phenethylamine ABT-341, a Highly Potent, Selective, Orally Bioavailable, Safe and Potential Next-generation Dipeptidyl Peptidase IV Inhibitor for the Treatment of Type 2 Diabetes To be Published 0 0 0 0 2QOE 17827003 Human Dipeptidyl Peptidase IV in complex with a Triazolopiperazine-based beta amino acid Inhibitor 2007-07-20 2007-11-06 Kowalchick, J.E.,Leiting, B.,Pryor, K.D.,Marsilio, F.,Wu, J.K.,He, H.,Lyons, K.A.,Eiermann, G.J.,Petrov, A.,Scapin, G.,Patel, R.A.,Thornberry, N.A.,Weber, A.E.,Kim, D. Design, synthesis, and biological evaluation of triazolopiperazine-based beta-amino amides as potent, orally active dipeptidyl peptidase IV (DPP-4) inhibitors. Bioorg.Med.Chem.Lett. 2007 17 5934 5939 3BDW 18083576 Human CD94/NKG2A 2007-11-15 2008-01-01 Sullivan, L.C.,Clements, C.S.,Beddoe, T.,Johnson, D.,Hoare, H.L.,Lin, J.,Huyton, T.,Hopkins, E.J.,Reid, H.H.,Wilce, M.C.J.,Kabat, J.,Borrego, F.,Coligan, J.E.,Rossjohn, J.,Brooks, A.G. The Heterodimeric Assembly of the CD94-NKG2 Receptor Family and Implications for Human Leukocyte Antigen-E Recognition Immunity 2007 27 900 911 2R3H 17937404 Crystal Structure of Cyclin-Dependent Kinase 2 with inhibitor 2007-08-29 2008-01-22 Fischmann, T.O.,Hruza, A.,Duca, J.S.,Ramanathan, L.,Mayhood, T.,Windsor, W.T.,Le, H.V.,Guzi, T.J.,Dwyer, M.P.,Paruch, K.,Doll, R.J.,Lees, E.,Parry, D.,Seghezzi, W.,Madison, V. Structure-guided discovery of cyclin-dependent kinase inhibitors. Biopolymers 2008 89 372 379 2R3J 17937404 Crystal Structure of Cyclin-Dependent Kinase 2 with inhibitor 2007-08-29 2008-01-22 Fischmann, T.O.,Hruza, A.,Duca, J.S.,Ramanathan, L.,Mayhood, T.,Windsor, W.T.,Le, H.V.,Guzi, T.J.,Dwyer, M.P.,Paruch, K.,Doll, R.J.,Lees, E.,Parry, D.,Seghezzi, W.,Madison, V. Structure-guided discovery of cyclin-dependent kinase inhibitors. Biopolymers 2008 89 372 379 2R3L 17937404 Crystal Structure of Cyclin-Dependent Kinase 2 with inhibitor 2007-08-29 2008-01-22 Fischmann, T.O.,Hruza, A.,Duca, J.S.,Ramanathan, L.,Mayhood, T.,Windsor, W.T.,Le, H.V.,Guzi, T.J.,Dwyer, M.P.,Paruch, K.,Doll, R.J.,Lees, E.,Parry, D.,Seghezzi, W.,Madison, V. Structure-guided discovery of cyclin-dependent kinase inhibitors. Biopolymers 2008 89 372 379 2E9N 17287122 Structure of h-CHK1 complexed with A767085 2007-01-26 2008-01-29 Tong, Y.,Claiborne, A.,Stewart, K.D.,Park, C.,Kovar, P.,Chen, Z.,Credo, R.B.,Gu, W.Z.,Gwaltney, S.L.,Judge, R.A.,Zhang, H.,Rosenberg, S.H.,Sham, H.L.,Sowin, T.J.,Lin, N.H. Discovery of 1,4-dihydroindeno[1,2-c]pyrazoles as a novel class of potent and selective checkpoint kinase 1 inhibitors. 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Bioorg.Med.Chem.Lett. 2008 18 1151 1156 2R4B 18287036 ErbB4 kinase domain complexed with a thienopyrimidine inhibitor 2007-08-31 2008-03-18 Wood, E.R.,Shewchuk, L.M.,Ellis, B.,Brignola, P.,Brashear, R.L.,Caferro, T.R.,Dickerson, S.H.,Dickson, H.D.,Donaldson, K.H.,Gaul, M.,Griffin, R.J.,Hassell, A.M.,Keith, B.,Mullin, R.,Petrov, K.G.,Reno, M.J.,Rusnak, D.W.,Tadepalli, S.M.,Ulrich, J.C.,Wagner, C.D.,Vanderwall, D.E.,Waterson, A.G.,Williams, J.D.,White, W.L.,Uehling, D.E. 6-Ethynylthieno[3,2-d]- and 6-ethynylthieno[2,3-d]pyrimidin-4-anilines as tunable covalent modifiers of ErbB kinases. Proc.Natl.Acad.Sci.Usa 2008 105 2773 2778 2R6Y 18474858 Estrogen receptor alpha ligand-binding domain in complex with a SERM 2007-09-06 2008-04-08 Dai, S.Y.,Chalmers, M.J.,Bruning, J.,Bramlett, K.S.,Osborne, H.E.,Montrose-Rafizadeh, C.,Barr, R.J.,Wang, Y.,Wang, M.,Burris, T.P.,Dodge, J.A.,Griffin, P.R. Prediction of the tissue-specificity of selective estrogen receptor modulators by using a single biochemical method. Proc.Natl.Acad.Sci.Usa 2008 105 7171 7176 3BSB 18328718 Crystal Structure of Human Pumilio1 in Complex with CyclinB reverse RNA 2007-12-23 2008-04-08 Gupta, Y.K.,Nair, D.T.,Wharton, R.P.,Aggarwal, A.K. Structures of human Pumilio with noncognate RNAs reveal molecular mechanisms for binding promiscuity. Structure 2008 16 549 557 3BV2 18364256 Morpholino pyrrolotriazine P38 Alpha map kinase inhibitor compound 30 2008-01-04 2008-04-08 Wrobleski, S.T.,Lin, S.,Hynes, J.,Wu, H.,Pitt, S.,Shen, D.R.,Zhang, R.,Gillooly, K.M.,Shuster, D.J.,McIntyre, K.W.,Doweyko, A.M.,Kish, K.F.,Tredup, J.A.,Duke, G.J.,Sack, J.S.,McKinnon, M.,Dodd, J.,Barrish, J.C.,Schieven, G.L.,Leftheris, K. Synthesis and SAR of new pyrrolo[2,1-f][1,2,4]triazines as potent p38 alpha MAP kinase inhibitors. Bioorg.Med.Chem.Lett. 2008 18 2739 2744 3BX5 18313298 P38 alpha map kinase complexed with BMS-640994 2008-01-11 2008-04-15 Hynes, J.,Wu, H.,Pitt, S.,Shen, D.R.,Zhang, R.,Schieven, G.L.,Gillooly, K.M.,Shuster, D.J.,Taylor, T.L.,Yang, X.,McIntyre, K.W.,McKinnon, M.,Zhang, H.,Marathe, P.H.,Doweyko, A.M.,Kish, K.,Kiefer, S.E.,Sack, J.S.,Newitt, J.A.,Barrish, J.C.,Dodd, J.,Leftheris, K. The discovery of (R)-2-(sec-butylamino)-N-(2-methyl-5-(methylcarbamoyl)phenyl) thiazole-5-carboxamide (BMS-640994)-A potent and efficacious p38alpha MAP kinase inhibitor Bioorg.Med.Chem.Lett. 2008 18 1762 1767 3CD0 18540668 Thermodynamic and structure guided design of statin hmg-coa reductase inhibitors 2008-02-26 2008-06-17 Sarver, R.W.,Bills, E.,Bolton, G.,Bratton, L.D.,Caspers, N.L.,Dunbar, J.B.,Harris, M.S.,Hutchings, R.H.,Kennedy, R.M.,Larsen, S.D.,Pavlovsky, A.,Pfefferkorn, J.A.,Bainbridge, G. Thermodynamic and structure guided design of statin based inhibitors of 3-hydroxy-3-methylglutaryl coenzyme a reductase. J.Med.Chem. 2008 51 3804 3813 3CD5 18540668 Thermodynamic and structure guided design of statin hmg-coa reductase inhibitors 2008-02-26 2008-06-17 Sarver, R.W.,Bills, E.,Bolton, G.,Bratton, L.D.,Caspers, N.L.,Dunbar, J.B.,Harris, M.S.,Hutchings, R.H.,Kennedy, R.M.,Larsen, S.D.,Pavlovsky, A.,Pfefferkorn, J.A.,Bainbridge, G. Thermodynamic and structure guided design of statin based inhibitors of 3-hydroxy-3-methylglutaryl coenzyme a reductase. J.Med.Chem. 2008 51 3804 3813 3CDA 18540668 Thermodynamic and structure guided design of statin hmg-coa reductase inhibitors 2008-02-26 2008-06-17 Sarver, R.W.,Bills, E.,Bolton, G.,Bratton, L.D.,Caspers, N.L.,Dunbar, J.B.,Harris, M.S.,Hutchings, R.H.,Kennedy, R.M.,Larsen, S.D.,Pavlovsky, A.,Pfefferkorn, J.A.,Bainbridge, G. Thermodynamic and structure guided design of statin based inhibitors of 3-hydroxy-3-methylglutaryl coenzyme a reductase. J.Med.Chem. 2008 51 3804 3813 3CDB 18540668 Thermodynamic and structure guided design of statin hmg-coa reductase inhibitors 2008-02-26 2008-06-17 Sarver, R.W.,Bills, E.,Bolton, G.,Bratton, L.D.,Caspers, N.L.,Dunbar, J.B.,Harris, M.S.,Hutchings, R.H.,Kennedy, R.M.,Larsen, S.D.,Pavlovsky, A.,Pfefferkorn, J.A.,Bainbridge, G. Thermodynamic and structure guided design of statin based inhibitors of 3-hydroxy-3-methylglutaryl coenzyme a reductase. J.Med.Chem. 2008 51 3804 3813 2QF6 17630989 HSP90 complexed with A56322 2007-06-26 2008-07-01 Huth, J.R.,Park, C.,Petros, A.M.,Kunzer, A.R.,Wendt, M.D.,Wang, X.,Lynch, C.L.,Mack, J.C.,Swift, K.M.,Judge, R.A.,Chen, J.,Richardson, P.L.,Jin, S.,Tahir, S.K.,Matayoshi, E.D.,Dorwin, S.A.,Ladror, U.S.,Severin, J.M.,Walter, K.A.,Bartley, D.M.,Fesik, S.W.,Elmore, S.W.,Hajduk, P.J. Discovery and design of novel HSP90 inhibitors using multiple fragment-based design strategies. Chem.Biol.Drug Des. 2007 70 1 12 2QFO 17630989 HSP90 complexed with A143571 and A516383 2007-06-27 2008-07-01 Huth, J.R.,Park, C.,Petros, A.M.,Kunzer, A.R.,Wendt, M.D.,Wang, X.,Lynch, C.L.,Mack, J.C.,Swift, K.M.,Judge, R.A.,Chen, J.,Richardson, P.L.,Jin, S.,Tahir, S.K.,Matayoshi, E.D.,Dorwin, S.A.,Ladror, U.S.,Severin, J.M.,Walter, K.A.,Bartley, D.M.,Fesik, S.W.,Elmore, S.W.,Hajduk, P.J. Discovery and design of novel HSP90 inhibitors using multiple fragment-based design strategies. CHEM.BIOL.DRUG DES. 2007 70 1 12 2QG0 17630989 HSP90 complexed with A943037 2007-06-28 2008-07-01 Huth, J.R.,Park, C.,Petros, A.M.,Kunzer, A.R.,Wendt, M.D.,Wang, X.,Lynch, C.L.,Mack, J.C.,Swift, K.M.,Judge, R.A.,Chen, J.,Richardson, P.L.,Jin, S.,Tahir, S.K.,Matayoshi, E.D.,Dorwin, S.A.,Ladror, U.S.,Severin, J.M.,Walter, K.A.,Bartley, D.M.,Fesik, S.W.,Elmore, S.W.,Hajduk, P.J. Discovery and design of novel HSP90 inhibitors using multiple fragment-based design strategies. Chem.Biol.Drug Des. 2007 70 1 12 3BEA 18342505 cFMS tyrosine kinase (tie2 KID) in complex with a pyrimidinopyridone inhibitor 2007-11-16 2008-07-15 Huang, H.,Hutta, D.A.,Hu, H.,DesJarlais, R.L.,Schubert, C.,Petrounia, I.P.,Chaikin, M.A.,Manthey, C.L.,Player, M.R. Design and synthesis of a pyrido[2,3-d]pyrimidin-5-one class of anti-inflammatory FMS inhibitors. Bioorg.Med.Chem.Lett. 2008 18 2355 2361 3DL2 Hexagonal structure of the LDH domain of Human Ubiquitin-conjugating Enzyme E2-like Isoform A 2008-06-26 2008-07-15 Walker, J.R.,Avvakumov, G.V.,Xue, S.,Newman, E.M.,Finerty Jr., P.J.,Butler-Cole, C.,Bountra, C.,Wolkstrom, M.,Arrowsmith, C.H.,Edwards, A.M.,Bochkarev, A.,Dhe-Paganon, S. Structural Investigation Into the L-Lactate Dehydrogenase Domain of Human Ubiquitin-Conjugating Enzyme E2-Like Isoform A. To be Published 0 0 0 0 3CI5 18689676 Complex of Phosphorylated Dictyostelium Discoideum Actin with Gelsolin 2008-03-10 2008-08-19 Baek, K.,Liu, X.,Ferron, F.,Shu, S.,Korn, E.D.,Dominguez, R. Modulation of actin structure and function by phosphorylation of Tyr-53 and profilin binding. Proc.Natl.Acad.Sci.Usa 2008 105 11748 11753 3CIP 18689676 Complex of Dictyostelium Discoideum Actin with Gelsolin 2008-03-11 2008-08-19 Baek, K.,Liu, X.,Ferron, F.,Shu, S.,Korn, E.D.,Dominguez, R. Modulation of actin structure and function by phosphorylation of Tyr-53 and profilin binding. Proc.Natl.Acad.Sci.Usa 2008 105 11748 11753 3D87 18708069 Crystal structure of Interleukin-23 2008-05-22 2008-09-02 Beyer, B.M.,Ingram, R.,Ramanathan, L.,Reichert, P.,Le, H.V.,Madison, V.,Orth, P. Crystal structures of the pro-inflammatory cytokine interleukin-23 and its complex with a high-affinity neutralizing antibody J.Mol.Biol. 2008 382 942 955 3EWJ 19054672 Crystal structure of catalytic domain of TACE with carboxylate inhibitor 2008-10-15 2008-11-18 Guo, Z.,Orth, P.,Wong, S.C.,Lavey, B.J.,Shih, N.Y.,Niu, X.,Lundell, D.J.,Madison, V.,Kozlowski, J.A. Discovery of novel spirocyclopropyl hydroxamate and carboxylate compounds as TACE inhibitors. Bioorg.Med.Chem.Lett. 2009 19 54 57 2V59 19164768 CRYSTAL STRUCTURE OF BIOTIN CARBOXYLASE FROM E.COLI IN COMPLEX WITH POTENT INHIBITOR 2 2008-10-02 2009-01-13 Miller, J.R.,Dunham, S.,Mochalkin, I.,Banotai, C.,Bowman, M.,Buist, S.,Dunkle, B.,Hanna, D.,Harwood, H.J.,Huband, M.D.,Karnovsky, A.,Kuhn, M.,Limberakis, C.,Liu, J.Y.,Mehrens, S.,Mueller, W.T.,Narasimhan, L.,Ogden, A.,Ohren, J.,Prasad, J.V.,Shelly, J.A.,Skerlos, L.,Sulavik, M.,Thomas, V.H.,Vanderroest, S.,Wang, L.,Wang, Z.,Whitton, A.,Zhu, T.,Stover, C.K. A Class of Selective Antibacterials Derived from a Protein Kinase Inhibitor Pharmacophore. Proc.Natl.Acad.Sci.USA 2009 106 1737 0 3EXO 19036583 Crystal structure of BACE1 bound to inhibitor 2008-10-16 2009-02-03 Steele, T.G.,Hills, I.D.,Nomland, A.A.,de Leon, P.,Allison, T.,McGaughey, G.,Colussi, D.,Tugusheva, K.,Haugabook, S.J.,Espeseth, A.S.,Zuck, P.,Graham, S.L.,Stachel, S.J. Identification of a small molecule beta-secretase inhibitor that binds without catalytic aspartate engagement. Bioorg.Med.Chem.Lett. 2009 19 17 20 2W9G 19280600 Wild-type Staphylococcus aureus DHFR in complex with NADPH and trimethoprim 2009-01-23 2009-03-24 Heaslet, H.,Harris, M.,Fahnoe, K.,Sarver, R.,Putz, H.,Chang, J.,Subramanian, C.,Barreiro, G.,Miller, J.R. Structural Comparison of Chromosomal and Exogenous Dihydrofolate Reductase from Staphylococcus Aureus in Complex with the Potent Inhibitor Trimethoprim. Proteins 2009 76 706 0 2W9H 19280600 Wild-type Staphylococcus aureus DHFR in complex with trimethoprim 2009-01-23 2009-03-24 Heaslet, H.,Harris, M.,Fahnoe, K.,Sarver, R.,Putz, H.,Chang, J.,Subramanian, C.,Barreiro, G.,Miller, J.R. Structural Comparison of Chromosomal and Exogenous Dihydrofolate Reductase from Staphylococcus Aureus in Complex with the Potent Inhibitor Trimethoprim. Proteins 2009 76 706 0 2W9S 19280600 Staphylococcus aureus S1:DHFR in complex with trimethoprim 2009-01-28 2009-03-24 Heaslet, H.,Harris, M.,Fahnoe, K.,Sarver, R.,Putz, H.,Chang, J.,Subramanian, C.,Barreiro, G.,Miller, J.R. Structural Comparison of Chromosomal and Exogenous Dihydrofolate Reductase from Staphylococcus Aureus in Complex with the Potent Inhibitor Trimethoprim. Proteins 2009 76 706 0 2W9T 19280600 Staphylococcus aureus S1:DHFR 2009-01-28 2009-03-24 Heaslet, H.,Harris, M.,Fahnoe, K.,Sarver, R.,Putz, H.,Chang, J.,Subramanyam, C.,Barreiro, G.,Miller, J.R. Structural Comparison of Chromosomal and Exogenous Dihydrofolate Reductase from Staphylococcus Aureus in Complex with the Potent Inhibitor Trimethoprim. Proteins 2009 76 706 0 3E8U 19274732 Crystal structure and thermodynamic analysis of diagnostic Fab 106.3 complexed with BNP 5-13 (C10A) reveal basis of selective molecular recognition 2008-08-20 2009-07-07 Longenecker, K.L.,Ruan, Q.,Fry, E.H.,Saldana, S.C.,Brophy, S.E.,Richardson, P.L.,Tetin, S.Y. Crystal structure and thermodynamic analysis of diagnostic mAb 106.3 complexed with BNP 5-13 (C10A). Proteins 2009 76 536 547 3HL7 19496616 Crystal Structure of Human p38alpha complexed with SD-0006 2009-05-26 2009-07-14 Xing, L.,Shieh, H.S.,Selness, S.R.,Devraj, R.V.,Walker, J.K.,Devadas, B.,Hope, H.R.,Compton, R.P.,Schindler, J.F.,Hirsch, J.L.,Benson, A.G.,Kurumbail, R.G.,Stegeman, R.A.,Williams, J.M.,Broadus, R.M.,Walden, Z.,Monahan, J.B. Structural bioinformatics-based prediction of exceptional selectivity of p38 MAP kinase inhibitor PH-797804. Biochemistry 2009 48 6402 6411 3DV3 19019675 MEK1 with PF-04622664 Bound 2008-07-18 2009-07-21 Tecle, H.,Shao, J.,Li, Y.,Kothe, M.,Kazmirski, S.,Penzotti, J.,Ding, Y.H.,Ohren, J.,Moshinsky, D.,Coli, R.,Jhawar, N.,Bora, E.,Jacques-O'Hagan, S.,Wu, J. Beyond the MEK-pocket: can current MEK kinase inhibitors be utilized to synthesize novel type III NCKIs? Does the MEK-pocket exist in kinases other than MEK? Bioorg.Med.Chem.Lett. 2009 19 226 229 3GC9 19622861 The structure of p38beta C119S, C162S in complex with a dihydroquinazolinone inhibitor 2009-02-21 2009-07-21 Patel, S.B.,Cameron, P.M.,O'Keefe, S.J.,Frantz-Wattley, B.,Thompson, J.,O'Neill, E.A.,Tennis, T.,Liu, L.,Becker, J.W.,Scapin, G. The three-dimensional structure of MAP kinase p38beta: different features of the ATP-binding site in p38beta compared with p38alpha. Acta Crystallogr.,Sect.D 2009 65 777 785 3HP5 19751974 Crystal Structure of Human p38alpha complexed with a pyrimidopyridazinone compound 2009-06-03 2009-09-29 Selness, S.R.,Devraj, R.V.,Monahan, J.B.,Boehm, T.L.,Walker, J.K.,Devadas, B.,Durley, R.C.,Kurumbail, R.,Shieh, H.,Xing, L.,Hepperle, M.,Rucker, P.V.,Jerome, K.D.,Benson, A.G.,Marrufo, L.D.,Madsen, H.M.,Hitchcock, J.,Owen, T.J.,Christie, L.,Promo, M.A.,Hickory, B.S.,Alvira, E.,Naing, W.,Blevis-Bal, R. Discovery of N-substituted pyridinones as potent and selective inhibitors of p38 kinase. Bioorg.Med.Chem.Lett. 2009 19 5851 5856 3JXW Discovery of 3H-benzo[4,5]thieno[3,2-d]pyrimidin-4-ones as Potent, Highly Selective and Orally Bioavailable Pim Kinases Inhibitors 2009-09-21 2009-11-10 Tao, Z.F.,Hasvold, L.,Leverson, J.,Han, E.,Guan, R.,Johson, E.F.,Stoll, V.S.,Stewart, K.D.,Stamper, G.,Soni, N. Discovery of 3H-benzo[4,5]thieno[3,2-d]pyrimidin-4-ones as Potent, Highly Selective and Orally Bioavailable Pim Kinases Inhibitors TO BE PUBLISHED 0 0 0 0 3JY0 Discovery of 3H-benzo[4,5]thieno[3,2-d]pyrimidin-4-ones as Potent, Highly Selective and Orally Bioavailable Pim Kinases Inhibitors 2009-09-21 2009-11-10 Tao, Z.F.,Hasvold, L.,Leverson, J.,Han, E.,Guan, R.,Johson, E.F.,Stoll, V.S.,Stewart, K.D.,Stamper, G.,Soni, N. Discovery of 3H-benzo[4,5]thieno[3,2-d]pyrimidin-4-ones as Potent, Highly Selective and Orally Bioavailable Pim Kinases Inhibitors To be Published 0 0 0 0 3JYA Discovery of 3H-benzo[4,5]thieno[3,2-d]pyrimidin-4-ones as Potent, Highly Selective and Orally Bioavailable Pim Kinases Inhibitors 2009-09-21 2009-11-10 Tao, Z.F.,Hasvold, L.,Leverson, J.,Han, E.,Guan, R.,Johson, E.F.,Stoll, V.S.,Stewart, K.D.,Stamper, G.,Soni, N. Discovery of 3H-benzo[4,5]thieno[3,2-d]pyrimidin-4-ones as Potent, Highly Selective and Orally Bioavailable Pim Kinases Inhibitors TO BE PUBLISHED 0 0 0 0 3K3J 19843080 P38alpha bound to novel DFG-out compound PF-00416121 2009-10-02 2009-11-10 Tecle, H.,Feru, F.,Liu, H.,Kuhn, C.,Rennie, G.,Morris, M.,Shao, J.,Cheng, A.C.,Gikunju, D.,Miret, J.,Coli, R.,Xi, S.H.,Clugston, S.L.,Low, S.,Kazmirski, S.,Ding, Y.H.,Cao, Q.,Johnson, T.L.,Deshmukh, G.D.,Dinitto, J.P.,Wu, J.C.,English, J.M. The Design, Synthesis and Potential Utility of Fluorescence Probes that Target DFG-out Conformation of p38alpha for High Throughput Screening Binding Assay. Chem.Biol.Drug Des. 2009 74 547 559 3K3I 19843080 p38alpha bound to novel DGF-out compound PF-00215955 2009-10-02 2009-11-17 Tecle, H.,Feru, F.,Liu, H.,Kuhn, C.,Rennie, G.,Morris, M.,Shao, J.,Cheng, A.C.,Gikunju, D.,Miret, J.,Coli, R.,Xi, S.H.,Clugston, S.L.,Low, S.,Kazmirski, S.,Ding, Y.H.,Cao, Q.,Johnson, T.L.,Deshmukh, G.D.,DiNitto, J.P.,Wu, J.C.,English, J.M. The design, synthesis and potential utility of fluorescence probes that target DFG-out conformation of p38alpha for high throughput screening binding assay. Chem.Biol.Drug Des. 2009 74 547 559 3KN0 20043700 Structure of BACE bound to SCH708236 2009-11-11 2010-01-19 Wang, Y.S.,Strickland, C.,Voigt, J.H.,Kennedy, M.E.,Beyer, B.M.,Senior, M.M.,Smith, E.M.,Nechuta, T.L.,Madison, V.S.,Czarniecki, M.,McKittrick, B.A.,Stamford, A.W.,Parker, E.M.,Hunter, J.C.,Greenlee, W.J.,Wyss, D.F. Application of Fragment-Based NMR Screening, X-ray Crystallography, Structure-Based Design, and Focused Chemical Library Design to Identify Novel muM Leads for the Development of nM BACE-1 (beta-Site APP Cleaving Enzyme 1) Inhibitors. J.Med.Chem. 2010 53 942 950 3IS7 20067302 Structure of mineralized Bfrb from Pseudomonas aeruginosa to 2.1A Resolution 2009-08-25 2010-02-02 Weeratunga, S.K.,Lovell, S.,Yao, H.,Battaile, K.P.,Fischer, C.J.,Gee, C.E.,Rivera, M. Structural Studies of Bacterioferritin B from Pseudomonas aeruginosa Suggest a Gating Mechanism for Iron Uptake via the Ferroxidase Center Biochemistry 2010 49 1160 1175 3IS8 20067302 Structure of mineralized Bfrb soaked with FeSO4 from Pseudomonas aeruginosa to 2.25A Resolution 2009-08-25 2010-02-02 Weeratunga, S.K.,Lovell, S.,Yao, H.,Battaile, K.P.,Fischer, C.J.,Gee, C.E.,Rivera, M. Structural Studies of Bacterioferritin B from Pseudomonas aeruginosa Suggest a Gating Mechanism for Iron Uptake via the Ferroxidase Center Biochemistry 2010 49 1160 1175 3ISE 20067302 Structure of mineralized Bfrb (double soak) from Pseudomonas aeruginosa to 2.8A Resolution 2009-08-25 2010-02-02 Weeratunga, S.K.,Lovell, S.,Yao, H.,Battaile, K.P.,Fischer, C.J.,Gee, C.E.,Rivera, M. Structural Studies of Bacterioferritin B from Pseudomonas aeruginosa Suggest a Gating Mechanism for Iron Uptake via the Ferroxidase Center Biochemistry 2010 49 1160 1175 3ISF 20067302 Structure of non-mineralized Bfrb (as-isolated) from Pseudomonas aeruginosa to 2.07A Resolution 2009-08-25 2010-02-02 Weeratunga, S.K.,Lovell, S.,Yao, H.,Battaile, K.P.,Fischer, C.J.,Gee, C.E.,Rivera, M. Structural Studies of Bacterioferritin B from Pseudomonas aeruginosa Suggest a Gating Mechanism for Iron Uptake via the Ferroxidase Center Biochemistry 2010 49 1160 1175 3IEP 20194791 Firefly luciferase apo structure (P41 form) 2009-07-23 2010-02-16 Auld, D.S.,Lovell, S.,Thorne, N.,Lea, W.A.,Maloney, D.J.,Shen, M.,Rai, G.,Battaile, K.P.,Thomas, C.J.,Simeonov, A.,Hanzlik, R.P.,Inglese, J. Molecular basis for the high-affinity binding and stabilization of firefly luciferase by PTC124. Proc.Natl.Acad.Sci.USA 2010 107 4878 4883 3IER 20194791 Firefly luciferase apo structure (P41 form) with PEG 400 bound 2009-07-23 2010-02-16 Auld, D.S.,Lovell, S.,Thorne, N.,Lea, W.A.,Maloney, D.J.,Shen, M.,Rai, G.,Battaile, K.P.,Thomas, C.J.,Simeonov, A.,Hanzlik, R.P.,Inglese, J. Molecular basis for the high-affinity binding and stabilization of firefly luciferase by PTC124. Proc.Natl.Acad.Sci.USA 2010 107 4878 4883 3IES 20194791 Firefly luciferase inhibitor complex 2009-07-23 2010-02-16 Auld, D.S.,Lovell, S.,Thorne, N.,Lea, W.A.,Maloney, D.J.,Shen, M.,Rai, G.,Battaile, K.P.,Thomas, C.J.,Simeonov, A.,Hanzlik, R.P.,Inglese, J. Molecular basis for the high-affinity binding and stabilization of firefly luciferase by PTC124. Proc.Natl.Acad.Sci.USA 2010 107 4878 4883 3L59 20043696 Structure of BACE Bound to SCH710413 2009-12-21 2010-02-16 Zhu, Z.,Sun, Z.Y.,Ye, Y.,Voigt, J.,Strickland, C.,Smith, E.M.,Cumming, J.,Wang, L.,Wong, J.,Wang, Y.S.,Wyss, D.F.,Chen, X.,Kuvelkar, R.,Kennedy, M.E.,Favreau, L.,Parker, E.,McKittrick, B.A.,Stamford, A.,Czarniecki, M.,Greenlee, W.,Hunter, J.C. Discovery of Cyclic Acylguanidines as Highly Potent and Selective beta-Site Amyloid Cleaving Enzyme (BACE) Inhibitors: Part I-Inhibitor Design and Validation J.Med.Chem. 2010 53 951 965 3HIE 20139078 Structure of the membrane-binding domain of the Sec3 subunit of the Exocyst complex 2009-05-19 2010-02-23 Baek, K.,Knodler, A.,Lee, S.H.,Zhang, X.,Orlando, K.,Zhang, J.,Foskett, T.J.,Guo, W.,Dominguez, R. Structure-function study of the N-terminal domain of exocyst subunit Sec3. J.Biol.Chem. 2010 285 10424 10433 3HIE 20139078 Structure of the membrane-binding domain of the Sec3 subunit of the Exocyst complex 2009-05-19 2010-02-23 Baek, K.,Knodler, A.,Lee, S.H.,Zhang, X.,Orlando, K.,Zhang, J.,Foskett, T.J.,Guo, W.,Dominguez, R. Structure-function study of the N-terminal domain of exocyst subunit Sec3. J.Biol.Chem. 2010 285 10424 10433 3HIE 20139078 Structure of the membrane-binding domain of the Sec3 subunit of the Exocyst complex 2009-05-19 2010-02-23 Baek, K.,Knodler, A.,Lee, S.H.,Zhang, X.,Orlando, K.,Zhang, J.,Foskett, T.J.,Guo, W.,Dominguez, R. Structure-function study of the N-terminal domain of exocyst subunit Sec3. J.Biol.Chem. 2010 285 10424 10433 3HIE 20139078 Structure of the membrane-binding domain of the Sec3 subunit of the Exocyst complex 2009-05-19 2010-02-23 Baek, K.,Knodler, A.,Lee, S.H.,Zhang, X.,Orlando, K.,Zhang, J.,Foskett, T.J.,Guo, W.,Dominguez, R. Structure-function study of the N-terminal domain of exocyst subunit Sec3. J.Biol.Chem. 2010 285 10424 10433 3GPH 20463018 Human cytochrome P450 2E1 in complex with omega-imidazolyl-decanoic acid 2009-03-23 2010-05-12 Porubsky, P.R.,Battaile, K.P.,Scott, E.E. Human cytochrome P450 2E1 structures with fatty acid analogs reveal a previously unobserved binding mode. J.Biol.Chem. 2010 285 22282 22290 3LF5 20630863 Structure of Human NADH cytochrome b5 oxidoreductase (Ncb5or) b5 Domain to 1.25A Resolution 2010-01-15 2010-07-14 Deng, B.,Parthasarathy, S.,Wang, W.,Gibney, B.R.,Battaile, K.P.,Lovell, S.,Benson, D.R.,Zhu, H. Study of the individual cytochrome b5 and cytochrome b5 reductase domains of Ncb5or reveals a unique heme pocket and a possible role of the CS domain. J.Biol.Chem. 2010 285 30181 30191 3M3N 20804767 Structure of a Longitudinal Actin Dimer Assembled by Tandem W Domains 2010-03-09 2010-07-28 Rebowski, G.,Namgoong, S.,Boczkowska, M.,Leavis, P.C.,Navaza, J.,Dominguez, R. Structure of a longitudinal actin dimer assembled by tandem w domains: implications for actin filament nucleation. J.Mol.Biol. 2010 403 11 23 3MOK 20572666 Structure of Apo HasAp from Pseudomonas aeruginosa to 1.55A Resolution 2010-04-22 2010-07-28 Jepkorir, G.,Rodriguez, J.C.,Rui, H.,Im, W.,Lovell, S.,Battaile, K.P.,Alontaga, A.Y.,Yukl, E.T.,Rivera, M. Structural, NMR Spectroscopic, and Computational Investigation of Hemin Loading in the Hemophore HasAp from Pseudomonas aeruginosa. J.Am.Chem.Soc. 2010 132 9857 9872 3MOL 20572666 Structure of dimeric holo HasAp H32A Mutant from Pseudomonas aeruginosa to 1.20A Resolution 2010-04-22 2010-07-28 Jepkorir, G.,Rodriguez, J.C.,Rui, H.,Im, W.,Lovell, S.,Battaile, K.P.,Alontaga, A.Y.,Yukl, E.T.,Rivera, M. Structural, NMR Spectroscopic, and Computational Investigation of Hemin Loading in the Hemophore HasAp from Pseudomonas aeruginosa. J.Am.Chem.Soc. 2010 132 9857 9872 3MHZ 20672855 1.7A structure of 2-fluorohistidine labeled Protective Antigen 2010-04-09 2010-08-11 Wimalasena, D.S.,Janowiak, B.E.,Lovell, S.,Miyagi, M.,Sun, J.,Zhou, H.,Hajduch, J.,Pooput, C.,Kirk, K.L.,Battaile, K.P.,Bann, J.G. Evidence that histidine protonation of receptor-bound anthrax protective antigen is a trigger for pore formation. Biochemistry 2010 49 6973 6983 3M1F 20804767 Crosslinked complex of actin with first W domain of Vibrio parahaemolyticus VopL 2010-03-04 2010-09-15 Rebowski, G.,Namgoong, S.,Boczkowska, M.,Leavis, P.C.,Navaza, J.,Dominguez, R. Structure of a longitudinal actin dimer assembled by tandem w domains: implications for actin filament nucleation. J.Mol.Biol. 2010 403 11 23 3K2A Crystal structure of the homeobox domain of human homeobox protein Meis2 2009-09-29 2010-10-13 Lam, R.,Soloveychik, M.,Battaile, K.P.,Romanov, V.,Lam, K.,Beletskaya, I.,Gordon, E.,Pai, E.F.,Chirgadze, N.Y. Crystal structure of the homeobox domain of human homeobox protein Meis2 To be Published 0 0 0 0 3MVM 20804198 P38 Alpha Map Kinase complexed with pyrrolotriazine inhibitor 7V 2010-05-04 2010-10-13 Liu, C.,Lin, J.,Wrobleski, S.T.,Lin, S.,Hynes, J.,Wu, H.,Dyckman, A.J.,Li, T.,Wityak, J.,Gillooly, K.M.,Pitt, S.,Shen, D.R.,Zhang, R.F.,McIntyre, K.W.,Salter-Cid, L.,Shuster, D.J.,Zhang, H.,Marathe, P.H.,Doweyko, A.M.,Sack, J.S.,Kiefer, S.E.,Kish, K.F.,Newitt, J.A.,McKinnon, M.,Dodd, J.H.,Barrish, J.C.,Schieven, G.L.,Leftheris, K. Discovery of 4-(5-(Cyclopropylcarbamoyl)-2-Methylphenylamino)-5-Methyl-Npropylpyrrolo[1,2-F][1,2,4] Triazine-6-Carboxamide (Bms-582949), a Clinical P38? Map Kinase Inhibitor for the Treatment of Inflammatory Diseases J.Med.Chem. 2010 53 6629 6639 3KBY Crystal structure of hypothetical protein from Staphylococcus aureus 2009-10-20 2010-10-20 Lam, R.,Thompson, C.M.,Battaile, K.P.,Romanov, V.,Kisselman, G.,Gordon, E.,Pai, E.F.,Chirgadze, N.Y. Crystal structure of hypothetical protein from Staphylococcus aureus To be Published 0 0 0 0 3OT3 21094607 X-ray crystal structure of compound 22k bound to human Chk1 kinase domain 2010-09-10 2010-11-10 Labroli, M.,Paruch, K.,Dwyer, M.P.,Alvarez, C.,Keertikar, K.,Poker, C.,Rossman, R.,Duca, J.S.,Fischmann, T.O.,Madison, V.,Parry, D.,Davis, N.,Seghezzi, W.,Wiswell, D.,Guzi, T.J. Discovery of pyrazolo[1,5-a]pyrimidine-based CHK1 inhibitors: A template-based approach-Part 2. Bioorg.Med.Chem.Lett. 2011 21 471 474 3KOR Crystal structure of a putative Trp repressor from Staphylococcus aureus 2009-11-13 2010-11-17 Lam, R.,Vodsedalek, J.,Lam, K.,Romanov, V.,Battaile, K.P.,Beletskaya, I.,Pai, E.F.,Chirgadze, N.Y. Crystal structure of a putative Trp repressor from Staphylococcus aureus To be Published 0 0 0 0 3NZZ 21031487 Crystal Structure of the Salmonella Type III Secretion System Tip Protein SipD 2010-07-18 2010-11-17 Chatterjee, S.,Zhong, D.,Nordhues, B.A.,Battaile, K.P.,Lovell, S.,De Guzman, R.N. The crystal structures of the Salmonella type III secretion system tip protein SipD in complex with deoxycholate and chenodeoxycholate. Protein Sci. 2011 20 75 86 3O00 21031487 Crystal Structure of the Salmonella Type III Secretion System Tip Protein SipD-C244S 2010-07-18 2010-11-17 Chatterjee, S.,Zhong, D.,Nordhues, B.A.,Battaile, K.P.,Lovell, S.,De Guzman, R.N. The crystal structures of the Salmonella type III secretion system tip protein SipD in complex with deoxycholate and chenodeoxycholate. Protein Sci. 2011 20 75 86 3O01 21031487 The Crystal Structure of the Salmonella Type III Secretion System Tip Protein SipD in Complex with Deoxycholate 2010-07-18 2010-11-17 Chatterjee, S.,Zhong, D.,Nordhues, B.A.,Battaile, K.P.,Lovell, S.,De Guzman, R.N. The crystal structures of the Salmonella type III secretion system tip protein SipD in complex with deoxycholate and chenodeoxycholate. Protein Sci. 2011 20 75 86 3O02 21031487 The Crystal Structure of the Salmonella Type III Secretion System Tip Protein SipD in Complex with Chenodeoxycholate 2010-07-18 2010-11-17 Chatterjee, S.,Zhong, D.,Nordhues, B.A.,Battaile, K.P.,Lovell, S.,De Guzman, R.N. The crystal structures of the Salmonella type III secretion system tip protein SipD in complex with deoxycholate and chenodeoxycholate. Protein Sci. 2011 20 75 86 3NAX 21118801 PDK1 in complex with inhibitor MP7 2010-06-02 2010-11-24 Nagashima, K.,Shumway, S.D.,Sathyanarayanan, S.,Chen, A.H.,Dolinski, B.,Xu, Y.,Keilhack, H.,Nguyen, T.,Wiznerowicz, M.,Li, L.,Lutterbach, B.A.,Chi, A.,Paweletz, C.,Allison, T.,Yan, Y.,Munshi, S.K.,Klippel, A.,Kraus, M.,Bobkova, E.V.,Deshmukh, S.,Xu, Z.,Mueller, U.,Szewczak, A.A.,Pan, B.S.,Richon, V.,Pollock, R.,Blume-Jensen, P.,Northrup, A.,Andersen, J.N. Genetic and pharmacological inhibition of PDK1 in cancer cells: characterization of a selective allosteric kinase inhibitor. 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Crystal structure of a hypothetical protein from Helicobacter pylori To be Published 0 0 0 0 3NEW 21090814 p38-alpha complexed with Compound 10 2010-06-09 2010-12-01 Comess, K.M.,Sun, C.,Abad-Zapatero, C.,Goedken, E.R.,Gum, R.J.,Borhani, D.W.,Argiriadi, M.,Groebe, D.R.,Jia, Y.,Clampit, J.E.,Haasch, D.L.,Smith, H.T.,Wang, S.,Song, D.,Coen, M.L.,Cloutier, T.E.,Tang, H.,Cheng, X.,Quinn, C.,Liu, B.,Xin, Z.,Liu, G.,Fry, E.H.,Stoll, V.,Ng, T.I.,Banach, D.,Marcotte, D.,Burns, D.J.,Calderwood, D.J.,Hajduk, P.J. Discovery and Characterization of Non-ATP Site Inhibitors of the Mitogen Activated Protein (MAP) Kinases. Acs Chem.Biol. 2011 6 234 244 3NGA 21093442 Human CK2 catalytic domain in complex with CX-4945 2010-06-11 2010-12-15 Ferguson, A.D.,Sheth, P.R.,Basso, A.D.,Paliwal, S.,Gray, K.,Fischmann, T.O.,Le, H.V. Structural basis of CX-4945 binding to human protein kinase CK2. 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