1C6V
| SIV INTEGRASE (CATALYTIC DOMAIN + DNA BIDING DOMAIN COMPRISING RESIDUES 50-293) MUTANT WITH PHE 185 REPLACED BY HIS (F185H) | Descriptor: | PROTEIN (SIU89134), PROTEIN (SIV INTEGRASE) | Authors: | Chen, Z, Yan, Y, Munshi, S, Li, Y, Zruygay-Murphy, J, Xu, B, Witmer, M, Felock, P, Wolfe, A, Sardana, V, Emini, E.A, Hazuda, D, Kuo, L.C. | Deposit date: | 1999-12-21 | Release date: | 2000-12-27 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | X-ray structure of simian immunodeficiency virus integrase containing the core and C-terminal domain (residues 50-293)--an initial glance of the viral DNA binding platform. J.Mol.Biol., 296, 2000
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1NPA
| crystal structure of HIV-1 protease-hup | Descriptor: | (3S)-TETRAHYDROFURAN-3-YL (1R,2S)-3-[4-((1R)-2-{[(S)-AMINO(HYDROXY)METHYL]OXY}-2,3-DIHYDRO-1H-INDEN-1-YL)-2-BENZYL-3-OXOPYRROLIDIN-2-YL]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, POL polyprotein | Authors: | Smith III, A.B, Hirschmann, R, Pasternak, A, Yao, W, Sprengeler, P.A, Holloway, M.K, Kuo, L.C, Chen, Z, Darke, P.L, Schleif, W.A. | Deposit date: | 2003-01-17 | Release date: | 2004-01-27 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | An orally bioavailable pyrrolinone inhibitor of HIV-1 protease: computational analysis and X-ray crystal structure of the enzyme complex. J.MED.CHEM., 40, 1997
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1NM6
| thrombin in complex with selective macrocyclic inhibitor at 1.8A | Descriptor: | (11S)-11-BENZYL-6-CHLORO-1,2,10,11,12,13,14,15,16,17,18,19-DODECAHYDRO-5,9-METHANO-2,5,8,10,13,17-BENZOHEXAAZACYCLOHENICOSINE-3,24-DIONE, Hirudin, thrombin | Authors: | Nantermet, P.G, Barrow, J.C, Newton, C.L, Pellicore, J.M, Young, M, Lewis, S.D, Lucas, B.J, Krueger, J.A, McMasters, D.R, Yan, Y, Kuo, L.C, Vacca, J.P, Selnick, H.G. | Deposit date: | 2003-01-09 | Release date: | 2003-09-02 | Last modified: | 2017-10-11 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Design and synthesis of potent and selective macrocyclic thrombin inhibitors Bioorg.Med.Chem.Lett., 13, 2003
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1NT1
| thrombin in complex with selective macrocyclic inhibitor | Descriptor: | (6R,21AS)-17-CHLORO-6-CYCLOHEXYL-2,3,6,7,10,11,19,20-OCTAHYDRO-1H,5H-PYRROLO[1,2-K][1,4,8,11,14]BENZOXATETRAAZA-CYCLOHEPTADECINE-5,8,12,21(9H,13H,21AH)-TETRONE, Hirudin, thrombin | Authors: | Nantermet, P.G, Barrow, J.C, Newton, C.L, Pellicore, J.M, Young, M, Lewis, S.D, Lucas, B.J, Krueger, J.A, McMasters, D.R, Yan, Y, Kuo, L.C, Vacca, J.P, Selnick, H.G. | Deposit date: | 2003-01-28 | Release date: | 2003-09-02 | Last modified: | 2017-10-11 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Design and synthesis of potent and selective macrocyclic thrombin inhibitors Bioorg.Med.Chem.Lett., 13, 2003
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1P4O
| Structure of Apo unactivated IGF-1R KInase domain at 1.5A resolution. | Descriptor: | Insulin-like growth factor I receptor protein | Authors: | Munshi, S, Kornienko, M, Hall, D.L, Darke, P.L, Waxman, L, Kuo, L.C. | Deposit date: | 2003-04-23 | Release date: | 2003-04-29 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Structure of apo, unactivated insulin-like growth factor-1 receptor kinase at 1.5 A resolution. Acta Crystallogr.,Sect.D, 59, 2003
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1Q0B
| Crystal structure of the motor protein KSP in complex with ADP and monastrol | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, ETHYL 4-(3-HYDROXYPHENYL)-6-METHYL-2-THIOXO-1,2,3,4-TETRAHYDROPYRIMIDINE-5-CARBOXYLATE, Kinesin-like protein KIF11, ... | Authors: | Yan, Y, Sardana, V, Xu, B, Halczenko, W, Homnick, C, Buser, C.A, Hartman, G.D, Huber, H.E, Kuo, L.C. | Deposit date: | 2003-07-15 | Release date: | 2004-01-13 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Inhibition of a mitotic motor protein: where, how, and conformational consequences J.Mol.Biol., 335, 2004
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1SL3
| crystal structue of Thrombin in complex with a potent P1 heterocycle-Aryl based inhibitor | Descriptor: | (2-[6-CHLORO-3-{[2,2-DIFLUORO-2-(1-OXIDOPYRIDIN-2-YL)ETHYL]AMINO}-2-OXOPYRAZIN-1(2H)-YL]-N-[5-CHLORO-2-(1H-TETRAZOL-1-YL)BENZYL]ACETAMIDE, Hirudin, thrombin | Authors: | Young, M.B, Barrow, J.C, Glass, K.L, Lundell, G.F, Newton, C.L, Pellicore, J.M, Rittle, K.E, Selnick, H.G, Stauffer, K.J, Vacca, J.P, Williams, P.D, Bohn, D, Clayton, F.C, Cook, J.J, Krueger, J.A, Kuo, L.C, Lewis, S.D, Lucas, B.J, McMasters, D.R, Miller-Stein, C, Pietrak, B.L. | Deposit date: | 2004-03-05 | Release date: | 2004-08-03 | Last modified: | 2017-10-11 | Method: | X-RAY DIFFRACTION (1.81 Å) | Cite: | Discovery and evaluation of potent P1 aryl heterocycle-based thrombin inhibitors J.Med.Chem., 47, 2004
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1YRS
| Crystal structure of KSP in complex with inhibitor 1 | Descriptor: | 3-[(5S)-1-ACETYL-3-(2-CHLOROPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-5-YL]PHENOL, ADENOSINE-5'-DIPHOSPHATE, Kinesin-like protein KIF11, ... | Authors: | Cox, C.D, Breslin, M.J, Mariano, B.J, Coleman, P.J, Buser, C.A, Walsh, E.S, Hamilton, K, Kohl, N.E, Torrent, M, Yan, Y, Kuo, L.C, Hartman, G.D. | Deposit date: | 2005-02-04 | Release date: | 2005-04-12 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Kinesin spindle protein (KSP) inhibitors. Part 1: The discovery of 3,5-diaryl-4,5-dihydropyrazoles as potent and selective inhibitors of the mitotic kinesin KSP BIOORG.MED.CHEM.LETT., 15, 2005
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1ZGI
| thrombin in complex with an oxazolopyridine inhibitor 21 | Descriptor: | (R)-2-(2-(1H-1,2,4-TRIAZOL-1-YL)BENZYL)-N-(2,2-DIFLUORO-2-(PIPERIDIN-2-YL)ETHYL)OXAZOLO[4,5-C]PYRIDIN-4-AMINE, Hirudin, Thrombin | Authors: | Deng, J.Z, McMasters, D.R, Rabbat, P.M, Williams, P.D, Coburn, C.A, Yan, Y, Kuo, L.C, Lewis, S.D, Lucas, B.J, Krueger, J.A, Strulovici, B, Vacca, J.P, Lyle, T.A, Burgey, C.S. | Deposit date: | 2005-04-21 | Release date: | 2005-09-27 | Last modified: | 2013-03-13 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Development of an oxazolopyridine series of dual thrombin/factor Xa inhibitors via structure-guided lead optimization. Bioorg.Med.Chem.Lett., 15, 2005
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1ZGV
| Thrombin in complex with an oxazolopyridine inhibitor 2 | Descriptor: | Hirudin, N7-BUTYL-N2-(5-CHLORO-2-METHYLPHENYL)-5-METHYL[1,2,4]TRIAZOLO[1,5-A]PYRIMIDINE-2,7-DIAMINE, Thrombin | Authors: | Deng, J.Z, McMasters, D.R, Rabbat, P.M, Williams, P.D, Coburn, C.A, Yan, Y, Kuo, L.C, Lewis, S.D, Lucas, B.J, Krueger, J.A, Strulovici, B, Vacca, J.P, Lyle, T.A, Burgey, C.S. | Deposit date: | 2005-04-22 | Release date: | 2005-09-27 | Last modified: | 2013-03-13 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Development of an oxazolopyridine series of dual thrombin/factor Xa inhibitors via structure-guided lead optimization. Bioorg.Med.Chem.Lett., 15, 2005
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2BBB
| Structure of HIV1 protease and hh1_173_3a complex. | Descriptor: | (3S)-TETRAHYDROFURAN-3-YL (1R)-3-{(2R)-4-[(1S,3S)-3-(2-AMINO-2-OXOETHYL)-2,3-DIHYDRO-1H-INDEN-1-YL]-2-BENZYL-3-OXO-2,3-DIHYDRO-1H-PYRROL-2-YL}-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, Protease | Authors: | Smith III, A.B, Charnley, A.K, Kuo, L.C, Munshi, S. | Deposit date: | 2005-10-17 | Release date: | 2005-11-15 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Design, synthesis, and biological evaluation of monopyrrolinone-based HIV-1 protease inhibitors possessing augmented P2' side chains Bioorg.Med.Chem.Lett., 16, 2006
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2BB9
| Structure of HIV1 protease and AKC4p_133a complex. | Descriptor: | 2-ETHOXYETHYL (1S,2S)-3-{(2S)-4-[(3AS,8S,8AR)-2-OXO-3,3A,8,8A-TETRAHYDRO-2H-INDENO[1,2-D][1,3]OXAZOL-8-YL]-2-BENZYL-3-OXO-2,3-DIHYDRO-1H-PYRROL-2-YL}-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, Protease | Authors: | Smith III, A.B, Charnley, A.K, Kuo, L.C, Munshi, S. | Deposit date: | 2005-10-17 | Release date: | 2005-11-15 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Design, synthesis, and biological evaluation of monopyrrolinone-based HIV-1 protease inhibitors possessing augmented P2' side chains Bioorg.Med.Chem.Lett., 16, 2006
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3RO4
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1C6X
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1C6Y
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1M7N
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1C6Z
| ALTERNATE BINDING SITE FOR THE P1-P3 GROUP OF A CLASS OF POTENT HIV-1 PROTEASE INHIBITORS AS A RESULT OF CONCERTED STRUCTURAL CHANGE IN 80'S LOOP. | Descriptor: | (2S)-N-[(2S,3R)-4-[(2S,3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1 -phenyl-butan-2-yl]-2-(quinolin-2-ylcarbonylamino)butanediamide, PROTEIN (PROTEASE) | Authors: | Munshi, S. | Deposit date: | 1999-12-28 | Release date: | 2000-12-28 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | An alternate binding site for the P1-P3 group of a class of potent HIV-1 protease inhibitors as a result of concerted structural change in the 80s loop of the protease. Acta Crystallogr.,Sect.D, 56, 2000
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1C70
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3C1K
| Crystal structure of thrombin in complex with inhibitor 15 | Descriptor: | 2-{3-[(benzylsulfonyl)amino]-6-methyl-2-oxopyridin-1(2H)-yl}-N-({1-[2-(tert-butylamino)-2-oxoethyl]-4-methyl-1H-imidazol-5-yl}methyl)acetamide, Hirugen, Prothrombin | Authors: | Yan, Y. | Deposit date: | 2008-01-23 | Release date: | 2008-03-18 | Last modified: | 2013-03-13 | Method: | X-RAY DIFFRACTION (1.84 Å) | Cite: | Structure-based design of novel groups for use in the P1 position of thrombin inhibitor scaffolds. Part 2: N-acetamidoimidazoles. Bioorg.Med.Chem.Lett., 18, 2008
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3CJO
| Crystal structure of KSP in complex with inhibitor 30 | Descriptor: | (2S)-4-(2,5-difluorophenyl)-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-2-(hydroxymethyl)-N-methyl-2-phenyl-2,5-dihydro-1H-pyrrole-1-carboxamide, ADENOSINE-5'-DIPHOSPHATE, Kinesin-like protein KIF11, ... | Authors: | Yan, Y. | Deposit date: | 2008-03-13 | Release date: | 2008-07-01 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.28 Å) | Cite: | Kinesin spindle protein (KSP) inhibitors. 9. Discovery of (2S)-4-(2,5-difluorophenyl)-n-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-2-(hydroxymethyl)-N-methyl-2-phenyl-2,5-dihydro-1H-pyrrole-1-carboxamide (MK-0731) for the treatment of taxane-refractory cancer. J.Med.Chem., 51, 2008
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1HSI
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1HSH
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1HSG
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1JXP
| BK STRAIN HEPATITIS C VIRUS (HCV) NS3-NS4A | Descriptor: | NS3 SERINE PROTEASE, NS4A, ZINC ION | Authors: | Yan, Y, Munshi, S, Chen, Z. | Deposit date: | 1997-08-21 | Release date: | 1998-01-14 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Complex of NS3 protease and NS4A peptide of BK strain hepatitis C virus: a 2.2 A resolution structure in a hexagonal crystal form. Protein Sci., 7, 1998
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5UE4
| proMMP-9desFnII complexed to JNJ0966 INHIBITOR | Descriptor: | CALCIUM ION, Matrix metalloproteinase-9, SULFATE ION, ... | Authors: | Alexander, R.S, Spurlino, J, Milligan, C. | Deposit date: | 2016-12-29 | Release date: | 2017-09-13 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Discovery of a highly selective chemical inhibitor of matrix metalloproteinase-9 (MMP-9) that allosterically inhibits zymogen activation. J. Biol. Chem., 292, 2017
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