2CHU
 
 | | CeuE in complex with mecam | | Descriptor: | ENTEROCHELIN UPTAKE PERIPLASMIC BINDING PROTEIN, FE (III) ION, N,N',N''-[BENZENE-1,3,5-TRIYLTRIS(METHYLENE)]TRIS(2,3-DIHYDROXYBENZAMIDE), ... | | Authors: | Muller, A, Wilkinson, A.J, Wilson, K.S, Duhme-Klair, A.K. | | Deposit date: | 2006-03-16 | | Release date: | 2006-08-14 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | An [{Fe(Mecam)}(2)](6-) Bridge in the Crystal Structure of a Ferric Enterobactin Binding Protein.
Angew.Chem.Int.Ed.Engl., 45, 2006
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2C8X
 | | thrombin inhibitors | | Descriptor: | DIMETHYL SULFOXIDE, HIRUDIN VARIANT-2, N-{(2R,3S)-3-[(3-CHLOROBENZYL)AMINO]-2-HYDROXY-4-PHENYLBUTYL}-4-METHOXY-2,3,6-TRIMETHYLBENZENESULFONAMIDE, ... | | Authors: | Howard, N, Abell, C, Blakemore, W, Carr, R, Chessari, G, Congreve, M, Howard, S, Jhoti, H, Murray, C.W, Seavers, L.C.A, van Montfort, R.L.M. | | Deposit date: | 2005-12-08 | | Release date: | 2006-07-04 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.17 Å) | | Cite: | Application of Fragment Screening and Fragment Linking to the Discovery of Novel Thrombin Inhibitors
J.Med.Chem., 49, 2006
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2BRC
 | | Structure of a Hsp90 Inhibitor bound to the N-terminus of Yeast Hsp90. | | Descriptor: | 4-[4-(2,3-DIHYDRO-1,4-BENZODIOXIN-6-YL)-3-METHYL-1H-PYRAZOL-5-YL]-6-ETHYLBENZENE-1,3-DIOL, ATP-DEPENDENT MOLECULAR CHAPERONE HSP82 | | Authors: | Roe, S.M, Pearl, L.H, Prodromou, C. | | Deposit date: | 2005-05-04 | | Release date: | 2005-09-29 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | The identification, synthesis, protein crystal structure and in vitro biochemical evaluation of a new 3,4-diarylpyrazole class of Hsp90 inhibitors.
Bioorg. Med. Chem. Lett., 15, 2005
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2BRE
 | | STRUCTURE OF A HSP90 INHIBITOR BOUND TO THE N-TERMINUS OF YEAST HSP90. | | Descriptor: | 4-{4-[4-(3-AMINOPROPOXY)PHENYL]-1H-PYRAZOL-5-YL}-6-CHLOROBENZENE-1,3-DIOL, ATP-DEPENDENT MOLECULAR CHAPERONE HSP82 | | Authors: | Roe, S.M, Pearl, L.H, Prodromou, C. | | Deposit date: | 2005-05-04 | | Release date: | 2005-09-29 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | The identification, synthesis, protein crystal structure and in vitro biochemical evaluation of a new 3,4-diarylpyrazole class of Hsp90 inhibitors.
Bioorg. Med. Chem. Lett., 15, 2005
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2C93
 | | thrombin inhibitors | | Descriptor: | DIMETHYL SULFOXIDE, HIRUDIN VARIANT-2, N-[(2R,3S)-3-AMINO-2-HYDROXY-4-PHENYLBUTYL]-4-METHOXY-2,3,6-TRIMETHYLBENZENESULFONAMIDE, ... | | Authors: | Howard, N, Abell, C, Blakemore, W, Carr, R, Chessari, G, Congreve, M, Howard, S, Jhoti, H, Murray, C.W, Seavers, L.C.A, van Montfort, R.L.M. | | Deposit date: | 2005-12-09 | | Release date: | 2006-07-04 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Application of Fragment Screening and Fragment Linking to the Discovery of Novel Thrombin Inhibitors
J.Med.Chem., 49, 2006
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2BT0
 | | Novel, potent small molecule inhibitors of the molecular chaperone Hsp90 discovered through structure-based design | | Descriptor: | 4-[4-(2,3-DIHYDRO-1,4-BENZODIOXIN-6-YL)-3-METHYL-1H-PYRAZOL-5-YL]-6-ETHYLBENZENE-1,3-DIOL, HEAT SHOCK PROTEIN HSP90-ALPHA | | Authors: | Dymock, B.W, Barril, X, Brough, P.A, Cansfield, J.E, Massey, A, McDonald, E, Hubbard, R.E, Surgenor, A, Roughley, S.D, Webb, P, Workman, P, Wright, L, Drysdale, M.J. | | Deposit date: | 2005-05-24 | | Release date: | 2005-06-02 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Novel, potent small-molecule inhibitors of the molecular chaperone Hsp90 discovered through structure-based design.
J. Med. Chem., 48, 2005
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2WBB
 | | FRUCTOSE-1,6-BISPHOSPHATASE(D-FRUCTOSE-1,6-BISPHOSPHATE-1- PHOSPHOHYDROLASE) (E.C.3.1.3.11) COMPLEXED WITH AN AMP SITE INHIBITOR | | Descriptor: | FRUCTOSE-1,6-BISPHOSPHATASE 1, N-{[(2Z)-5-BROMO-1,3-THIAZOL-2(3H)-YLIDENE]CARBAMOYL}-4-METHYLBENZENESULFONAMIDE | | Authors: | Ruf, A, Joseph, C, Benz, J, Fol, B, Tetaz, T, Kitas, E, Mohr, P, Kuhn, B, Wessel, H.P, Hebeisen, P, Haap, W, Huber, W, Alvarez Sanchez, R, Paehler, A, Bernadeau, A, Gubler, M, Schott, B, Tozzo, E. | | Deposit date: | 2009-02-26 | | Release date: | 2009-12-22 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.22 Å) | | Cite: | Sulfonylureido Thiazoles as Fructose-1,6-Bisphosphatase Inhibitors for the Treatment of Type-2 Diabetes.
Bioorg.Med.Chem.Lett., 20, 2010
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4CWO
 | | Human HSP90 alpha N-terminal domain in complex with an Aminotriazoloquinazoline inhibitor | | Descriptor: | 5-(2-amino-[1,2,4]triazolo[1,5-c]quinazolin-5-ylmethyl)-benzene-1,3-diol, HEAT SHOCK PROTEIN HSP 90-ALPHA | | Authors: | Casale, E, Amboldi, N, Brasca, G, Caronni, D, Colombo, N, Dalvit, C, Felder, E.R, Fogliatto, G, Isacchi, A, Mantegani, S, Polucci, P, Riceputi, L, Sola, F, Visco, C, Zuccotto, F, Casuscelli, F. | | Deposit date: | 2014-04-03 | | Release date: | 2014-07-09 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.31 Å) | | Cite: | Fragment-Based Hit Discovery and Structure-Based Optimization of Aminotriazoloquinazolines as Novel Hsp90 Inhibitors.
Bioorg.Med.Chem., 22, 2014
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4BQG
 | | structure of HSP90 with an inhibitor bound | | Descriptor: | 5-(3,4-dichloro-phenoxy)-benzene-1,3-diol, HSP90AA1 PROTEIN | | Authors: | Casale, E, Brasca, M.G, Mantegani, S, Amboldi, N, Bindi, S, Caronni, D, Ceccarelli, W, Colombo, N, DePonti, A, Donati, D, Ermoli, A, Fachin, G, Felder, E.R, Ferguson, R.D, Fiorelli, C, Guanci, M, Isacchi, A, Pesenti, E, Polucci, P, Riceputi, L, Sola, F, Visco, C, Zuccotto, F, Fogliatto, G. | | Deposit date: | 2013-05-30 | | Release date: | 2013-10-23 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Discovery of Nms-E973 as Novel, Selective and Potent Inhibitor of Heat Shock Protein 90 (Hsp90).
Bioorg.Med.Chem., 21, 2013
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4E20
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4DK7
 | | Crystal structure of LXR ligand binding domain in complex with full agonist 1 | | Descriptor: | ACETATE ION, CALCIUM ION, N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methylbenzenesulfonamide, ... | | Authors: | Piper, D.E, Xu, H. | | Deposit date: | 2012-02-03 | | Release date: | 2012-03-21 | | Last modified: | 2012-05-09 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Discovery of a new binding mode for a series of liver X receptor agonists.
Bioorg.Med.Chem.Lett., 22, 2012
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4DZ9
 | | hCA II in complex with novel sulfonamide inhibitors Set D | | Descriptor: | 4-[4-(cyclohexylmethyl)-1H-1,2,3-triazol-1-yl]-2,3,5,6-tetrafluorobenzenesulfonamide, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ... | | Authors: | Aggarwal, M, McKenna, R. | | Deposit date: | 2012-02-29 | | Release date: | 2013-03-27 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.491 Å) | | Cite: | hCA II in complex with novel sulfonamide inhibitors Set D
To be Published
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2WBD
 | | FRUCTOSE-1,6-BISPHOSPHATASE(D-FRUCTOSE-1,6-BISPHOSPHATE-1- PHOSPHOHYDROLASE) (E.C.3.1.3.11) COMPLEXED WITH AN AMP SITE INHIBITOR | | Descriptor: | FRUCTOSE-1,6-BISPHOSPHATASE 1, N-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-3-ethylbenzenesulfonamide | | Authors: | Ruf, A, Joseph, C, Benz, J, Fol, B, Tetaz, T, Kitas, E, Mohr, P, Kuhn, B, Wessel, H.P, Hebeisen, P, Haap, W, Huber, W, Alvarez Sanchez, R, Paehler, A, Bernadeau, A, Gubler, M, Schott, B, Tozzo, E. | | Deposit date: | 2009-02-26 | | Release date: | 2009-12-22 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Sulfonylureido Thiazoles as Fructose-1,6-Bisphosphatase Inhibitors for the Treatment of Type-2 Diabetes.
Bioorg.Med.Chem.Lett., 20, 2010
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2VEY
 | | CRYSTAL STRUCTURE OF PROTEIN TYROSINE PHOSPHATASE 1B IN COMPLEX WITH AN ISOTHIAZOLIDINONE-CONTAINING INHIBITOR | | Descriptor: | N-{(1S)-2-{4-[(5S)-1,1-dioxido-3-oxoisothiazolidin-5-yl]phenyl}-1-[4-(3-phenylpropyl)-1H-imidazol-2-yl]ethyl}-3-fluorobenzenesulfonamide, TYROSINE-PROTEIN PHOSPHATASE NON-RECEPTOR TYPE 1 | | Authors: | Douty, B, Wayland, B, Ala, P.J, Bower, M.J, Pruitt, J, Bostrom, L, Wei, M, Klabe, R, Gonneville, L, Wynn, R, Burn, T.C, Liu, P.C.C, Combs, A.P, Yue, E.W. | | Deposit date: | 2007-10-27 | | Release date: | 2007-11-06 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Isothiazolidinone Inhibitors of Ptp1B Containing Imidazoles and Imidazolines
Bioorg.Med.Chem.Lett., 18, 2008
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4E3H
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2VEX
 | | CRYSTAL STRUCTURE OF PROTEIN TYROSINE PHOSPHATASE 1B IN COMPLEX WITH AN ISOTHIAZOLIDINONE-CONTAINING INHIBITOR | | Descriptor: | MAGNESIUM ION, N-{(1S)-2-{4-[(5S)-1,1-dioxido-3-oxoisothiazolidin-5-yl]phenyl}-1-[(4R)-4-(2-phenylethyl)-4,5-dihydro-1H-imidazol-2-yl]ethyl}-3-fluorobenzenesulfonamide, TYROSINE-PROTEIN PHOSPHATASE NON-RECEPTOR TYPE 1 | | Authors: | Douty, B, Wayland, B, Ala, P.J, Bower, M.J, Pruitt, J, Bostrom, L, Wei, M, Klabe, R, Gonneville, L, Wynn, R, Burn, T.C, Liu, P.C.C, Combs, A.P, Yue, E.W. | | Deposit date: | 2007-10-27 | | Release date: | 2007-11-06 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Isothiazolidinone Inhibitors of Ptp1B Containing Imidazoles and Imidazolines
Bioorg.Med.Chem.Lett., 18, 2008
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2WON
 | | Crystal Structure of UK-453061 bound to HIV-1 Reverse Transcriptase (wild-type). | | Descriptor: | 5-{[3,5-diethyl-1-(2-hydroxyethyl)-1H-pyrazol-4-yl]oxy}benzene-1,3-dicarbonitrile, HIV-1 REVERSE TRANSCRIPTASE | | Authors: | Phillips, C, Irving, S.L, Knoechel, T, Ringrose, H. | | Deposit date: | 2009-07-27 | | Release date: | 2010-08-11 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Lersivirine: A Non-Nucleoside Reverse Transcriptase Inhibitor with Activity Against Drug- Resistant Human Immunodeficiency Virus-1.
Antimicrob.Agents Chemother., 54, 2010
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4EK5
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5JWV
 | | T4 Lysozyme L99A/M102Q with Ethylbenzene Bound | | Descriptor: | Endolysin, PHENYLETHANE | | Authors: | Lee, H, Fischer, M, Shoichet, B.K, Liu, S.-Y. | | Deposit date: | 2016-05-12 | | Release date: | 2016-09-21 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Hydrogen Bonding of 1,2-Azaborines in the Binding Cavity of T4 Lysozyme Mutants: Structures and Thermodynamics.
J.Am.Chem.Soc., 138, 2016
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4EB9
 | | cIAP1-BIR3 in complex with a divalent Smac mimetic | | Descriptor: | (3S,6S,7S,9aS,3'S,6'S,7'S,9a'S)-N,N'-(benzene-1,4-diylbis{butane-4,1-diyl-1H-1,2,3-triazole-1,4-diyl[(S)-phenylmethanediyl]})bis[7-(hydroxymethyl)-6-{[(2S)-2-(methylamino)butanoyl]amino}-5-oxooctahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide], Baculoviral IAP repeat-containing protein 2, ZINC ION | | Authors: | Cossu, F, Mastrangelo, E, Bolognesi, M, Milani, M. | | Deposit date: | 2012-03-23 | | Release date: | 2012-12-05 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Structural insight into inhibitor of apoptosis proteins recognition by a potent divalent smac-mimetic.
Plos One, 7, 2012
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2WOM
 | | Crystal Structure of UK-453061 bound to HIV-1 Reverse Transcriptase (K103N). | | Descriptor: | 5-{[3,5-diethyl-1-(2-hydroxyethyl)-1H-pyrazol-4-yl]oxy}benzene-1,3-dicarbonitrile, HIV-1 REVERSE TRANSCRIPTASE | | Authors: | Phillips, C, Irving, S.L, Knoechel, T, Ringrose, H. | | Deposit date: | 2009-07-27 | | Release date: | 2010-08-11 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Lersivirine, a nonnucleoside reverse transcriptase inhibitor with activity against drug-resistant human immunodeficiency virus type 1.
Antimicrob. Agents Chemother., 54, 2010
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2VKM
 | | Crystal structure of GRL-8234 bound to BACE (Beta-secretase) | | Descriptor: | BETA-SECRETASE 1, N-{(1S,2R)-1-benzyl-2-hydroxy-3-[(3-methoxybenzyl)amino]propyl}-5-[methyl(methylsulfonyl)amino]-N'-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide | | Authors: | Hong, L, Tang, J, Ghosh, A.K. | | Deposit date: | 2007-12-04 | | Release date: | 2008-12-16 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Potent Memapsin 2 (Beta-Secretase) Inhibitors: Design, Synthesis, Protein-Ligand X-Ray Structure, and in Vivo Evaluation.
Bioorg.Med.Chem.Lett., 18, 2008
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2B23
 | | Human estrogen receptor alpha ligand-binding domain and a glucocorticoid receptor-interacting protein 1 NR box II peptide | | Descriptor: | Estrogen receptor, Nuclear receptor coactivator 2 | | Authors: | Rajan, S.S, Hsieh, R.W, Sharma, S.K, Greene, G.L. | | Deposit date: | 2005-09-16 | | Release date: | 2006-09-19 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | NFkappaB selectivity of estrogen receptor ligands revealed by comparative crystallographic analyses
Nat.Chem.Biol., 4, 2008
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2WXO
 | | The crystal structure of the murine class IA PI 3-kinase p110delta in complex with AS5. | | Descriptor: | N-(3-{[(1Z)-3,5-DIMETHOXYCYCLOHEXA-2,4-DIEN-1-YLIDENE]AMINO}QUINOXALIN-2-YL)-4-FLUOROBENZENESULFONAMIDE, PHOSPHATIDYLINOSITOL-4,5-BISPHOSPHATE 3-KINASE CATALYTIC SUBUNIT DELTA ISOFORM | | Authors: | Berndt, A, Miller, S, Williams, O, Lee, D.D, Houseman, B.T, Pacold, J.I, Gorrec, F, Hon, W.-C, Liu, Y, Rommel, C, Gaillard, P, Ruckle, T, Schwarz, M.K, Shokat, K.M, Shaw, J.P, Williams, R.L. | | Deposit date: | 2009-11-09 | | Release date: | 2010-01-12 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.49 Å) | | Cite: | The P110D Structure: Mechanisms for Selectivity and Potency of New Pi(3)K Inhibitors
Nat.Chem.Biol., 6, 2010
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4BVX
 | | Crystal structure of the AIMP3-MRS N-terminal domain complex with I3C | | Descriptor: | 5-amino-2,4,6-triiodobenzene-1,3-dicarboxylic acid, EUKARYOTIC TRANSLATION ELONGATION FACTOR 1 EPSILON-1, METHIONINE--TRNA LIGASE, ... | | Authors: | Cho, H.Y, Seo, W.W, Cho, H.J, Kang, B.S. | | Deposit date: | 2013-06-29 | | Release date: | 2014-07-16 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Assembly of Multi-tRNA Synthetase Complex Via Heterotetrameric Glutathione Transferase-Homology Domains.
J.Biol.Chem., 290, 2015
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