3G8O
| Progesterone Receptor with bound Pyrrolidine 1 | Descriptor: | N~2~-[4-cyano-3-(trifluoromethyl)phenyl]-N,N-dimethyl-N~2~-(2,2,2-trifluoroethyl)-L-alaninamide, Progesterone receptor, SULFATE ION | Authors: | Thompson, S.K, Washburn, D.G, Madauss, K.P, Williams, S.P, Stewart, E.L. | Deposit date: | 2009-02-12 | Release date: | 2010-02-16 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Rational design of orally-active, pyrrolidine-based progesterone receptor partial agonists. Bioorg.Med.Chem.Lett., 19, 2009
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1BQI
| USE OF PAPAIN AS A MODEL FOR THE STRUCTURE-BASED DESIGN OF CATHEPSIN K INHIBITORS. CRYSTAL STRUCTURES OF TWO PAPAIN INHIBITOR COMPLEXES DEMONSTRATE BINDING TO S'-SUBSITES. | Descriptor: | CARBOBENZYLOXY-(L)-LEUCINYL-(L)LEUCINYL METHOXYMETHYLKETONE, PAPAIN | Authors: | Lalonde, J.M, Zhao, B, Smith, W.W, Janson, C.A, Desjarlais, R.L, Tomaszek, T.A, Carr, T.J, Thompson, S.K, Yamashita, D.S, Veber, D.F, Abdel-Mequid, S.S. | Deposit date: | 1998-08-16 | Release date: | 1999-08-16 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Use of papain as a model for the structure-based design of cathepsin K inhibitors: crystal structures of two papain-inhibitor complexes demonstrate binding to S'-subsites. J.Med.Chem., 41, 1998
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1BP4
| USE OF PAPAIN AS A MODEL FOR THE STRUCTURE-BASED DESIGN OF CATHEPSIN K INHIBITORS. CRYSTAL STRUCTURES OF TWO PAPAIN INHIBITOR COMPLEXES DEMONSTRATE BINDING TO S'-SUBSITES. | Descriptor: | N-[(benzyloxy)carbonyl]-L-leucyl-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-L-leucinamide, PAPAIN | Authors: | Lalonde, J.M, Zhao, B, Smith, W.W, Janson, C.A, Desjarlais, R.L, Tomaszek, T.A, Carr, T.J, Thompson, S.K, Yamashita, D.S, Veber, D.F, Abdel-Mequid, S.S. | Deposit date: | 1998-08-12 | Release date: | 1999-08-12 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Use of papain as a model for the structure-based design of cathepsin K inhibitors: crystal structures of two papain-inhibitor complexes demonstrate binding to S'-subsites. J.Med.Chem., 41, 1998
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2ADU
| Human Methionine Aminopeptidase Complex with 4-Aryl-1,2,3-triazole Inhibitor | Descriptor: | 4-(3-METHYLPHENYL)-1H-1,2,3-TRIAZOLE, COBALT (II) ION, Methionine aminopeptidase 2 | Authors: | Kallander, L.S, Lu, Q, Chen, W, Tomaszek, T, Yang, G, Tew, D, Meek, T.D, Hofmann, G.A, Schulz-Pritchard, C.K, Smith, W.W, Janson, C.A, Ryan, M.D, Zhang, G.F, Johanson, K.O, Kirkpatrick, R.B, Ho, T.F, Fisher, P.W, Mattern, M.R, Johnson, R.K, Hansbury, M.J, Winkler, J.D, Ward, K.W, Veber, D.F, Thompson, S.K. | Deposit date: | 2005-07-20 | Release date: | 2005-09-13 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | 4-Aryl-1,2,3-triazole: A Novel Template for a Reversible Methionine Aminopeptidase 2 Inhibitor, Optimized To Inhibit Angiogenesis in Vivo J.Med.Chem., 48, 2005
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2OAZ
| Human Methionine Aminopeptidase-2 Complexed with SB-587094 | Descriptor: | COBALT (II) ION, N-(2-ISOPROPYLPHENYL)-3-[(2-THIENYLMETHYL)THIO]-1H-1,2,4-TRIAZOL-5-AMINE, human Methionine Amino Peptidase 2 | Authors: | Marino Jr, J.P, Fisher, P.W, Hofmann, G.A, Kirkpatrick, R, Janson, C.A, Johnson, R.K, Ma, C, Mattern, M, Meek, T.D, Ryan, D, Schulz, C, Smith, W.W, Tew, D.G, Tomazek Jr, T.A, Veber, D.F, Xiong, W.C, Yamamoto, Y, Yamashita, K, Yang, G, Thompson, S.K. | Deposit date: | 2006-12-18 | Release date: | 2007-06-19 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Highly potent inhibitors of methionine aminopeptidase-2 based on a 1,2,4-triazole pharmacophore. J.Med.Chem., 50, 2007
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3FC6
| hRXRalpha & mLXRalpha with an indole Pharmacophore, SB786875 | Descriptor: | Nr1h3 protein, RETINOIC ACID, Retinoic acid receptor RXR-alpha, ... | Authors: | Washburn, D.G, Hoang, T.H, Campobasso, N, Smallwood, A, Parks, D.J, Webb, C.L, Frank, K, Nord, M, Duraiswami, C, Evans, C, Jaye, M, Thompson, S.K. | Deposit date: | 2008-11-21 | Release date: | 2009-02-10 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.063 Å) | Cite: | Synthesis and SAR of potent LXR agonists containing an indole pharmacophore. Bioorg.Med.Chem.Lett., 19, 2009
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1AYW
| CRYSTAL STRUCTURE OF CYSTEINE PROTEASE HUMAN CATHEPSIN K IN COMPLEX WITH A COVALENT BENZYLOXYBENZOYLCARBOHYDRAZIDE INHIBITOR | Descriptor: | 1-(N-BENZYLOXYCARBONYL-L-LEUCINYL)-5-(3-BENZYLOXY BENZOYL)CARBOHYDRAZIDE, CATHEPSIN K | Authors: | Zhao, B, Smith, W.W, Janson, C.A, Abdel-Meguid, S.S. | Deposit date: | 1997-11-10 | Release date: | 1998-11-25 | Last modified: | 2023-08-02 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Design of potent and selective human cathepsin K inhibitors that span the active site. Proc.Natl.Acad.Sci.USA, 94, 1997
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1AYV
| CRYSTAL STRUCTURE OF CYSTEINE PROTEASE HUMAN CATHEPSIN K IN COMPLEX WITH A COVALENT THIAZOLHYDRAZIDE INHIBITOR | Descriptor: | CATHEPSIN K, N-[2-[1-(N-BENZYLOXYCARBONYLAMINO)-3-METHYLBUTYL]THIAZOL-4-YLCARBONYL]-N'-(BENZYLOXYCARBONYL-L-LEUCINYL)HYDRAZIDE | Authors: | Zhao, B, Smith, W.W, Janson, C.A, Abdel-Meguid, S.S. | Deposit date: | 1997-11-10 | Release date: | 1998-11-25 | Last modified: | 2023-08-02 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Design of potent and selective human cathepsin K inhibitors that span the active site. Proc.Natl.Acad.Sci.USA, 94, 1997
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1AYU
| CRYSTAL STRUCTURE OF CYSTEINE PROTEASE HUMAN CATHEPSIN K IN COMPLEX WITH A COVALENT SYMMETRIC BISCARBOHYDRAZIDE INHIBITOR | Descriptor: | 1,5-BIS(N-BENZYLOXYCARBONYL-L-LEUCINYL)CARBOHYDRAZIDE, CATHEPSIN K | Authors: | Zhao, B, Smith, W.W, Janson, C.A, Abdel-Meguid, S.S. | Deposit date: | 1997-11-10 | Release date: | 1998-11-25 | Last modified: | 2023-08-02 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Design of potent and selective human cathepsin K inhibitors that span the active site. Proc.Natl.Acad.Sci.USA, 94, 1997
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1HPS
| RATIONAL DESIGN, SYNTHESIS AND CRYSTALLOGRAPHIC ANALYSIS OF A HYDROXYETHYLENE-BASED HIV-1 PROTEASE INHIBITOR CONTAINING A HETEROCYCLIC P1'-P2' AMIDE BOND ISOSTERE | Descriptor: | 2-[(1R,3S,4S)-1-BENZYL-4-[N-(BENZYLOXYCARBONYL)-L-VALYL]AMINO-3-PHENYLPENTYL]-4(5)-(2-METHYLPROPIONYL)IMIDAZOLE, HIV-1 PROTEASE | Authors: | Abdel-Meguid, S, Zhao, B. | Deposit date: | 1994-05-24 | Release date: | 1994-08-31 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Rational design, synthesis, and crystallographic analysis of a hydroxyethylene-based HIV-1 protease inhibitor containing a heterocyclic P1'--P2' amide bond isostere. J.Med.Chem., 37, 1994
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3HQ5
| Progesterone Receptor bound to an Alkylpyrrolidine ligand. | Descriptor: | 2-chloro-4-{[(3S)-1-methylpyrrolidin-3-yl][2-(trifluoromethyl)benzyl]amino}benzonitrile, GLYCEROL, Progesterone receptor, ... | Authors: | Madauss, K.P, Williams, S.P, Washburn, D.G. | Deposit date: | 2009-06-05 | Release date: | 2010-03-02 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Rational design of orally-active, pyrrolidine-based progesterone receptor partial agonists. Bioorg.Med.Chem.Lett., 19, 2009
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2ACL
| Liver X-Receptor alpha Ligand Binding Domain with SB313987 | Descriptor: | 1-BENZYL-3-(4-METHOXYPHENYLAMINO)-4-PHENYLPYRROLE-2,5-DIONE, Oxysterols receptor LXR-alpha, RETINOIC ACID, ... | Authors: | Jaye, M.C, Krawiec, J.A, Campobasso, N, Smallwood, A, Qiu, C, Lu, Q, Kerrigan, J.J. | Deposit date: | 2005-07-19 | Release date: | 2005-09-20 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Discovery of substituted maleimides as liver x receptor agonists and determination of a ligand-bound crystal structure. J.Med.Chem., 48, 2005
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3KBA
| Progesterone receptor bound to sulfonamide pyrrolidine partial agonist | Descriptor: | 2-chloro-4-{(2-methylbenzyl)[(3S)-1-(methylsulfonyl)pyrrolidin-3-yl]amino}benzonitrile, Progesterone receptor, SULFATE ION | Authors: | Kallander, L.S, Washburn, D.G, Williams, S.P, Madauss, K.P. | Deposit date: | 2009-10-20 | Release date: | 2009-12-08 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Improving the developability profile of pyrrolidine progesterone receptor partial agonists. Bioorg.Med.Chem.Lett., 20, 2010
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1AU0
| CRYSTAL STRUCTURE OF THE CYSTEINE PROTEASE HUMAN CATHEPSIN K IN COMPLEX WITH A COVALENT SYMMETRIC DIACYLAMINOMETHYL KETONE INHIBITOR | Descriptor: | 1,3-BIS[[N-[(PHENYLMETHOXY)CARBONYL]-L-LEUCYL]AMINO]-2-PROPANONE, CATHEPSIN K | Authors: | Zhao, B, Smith, W.W, Janson, C.A, Abdel-Meguid, S.S. | Deposit date: | 1997-09-09 | Release date: | 1998-10-14 | Last modified: | 2023-08-02 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Structure and Design of Potent and Selective Cathepsin K Inhibitors J.Am.Chem.Soc., 119, 1997
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1AU2
| CRYSTAL STRUCTURE OF THE CYSTEINE PROTEASE HUMAN CATHEPSIN K IN COMPLEX WITH A COVALENT PROPANONE INHIBITOR | Descriptor: | 1-[[(4-PHENOXYPHENYL)SULFONYL]AMINO]-3-[[N/N-(4-PYRIDINYLCARBONYL)-L-LEUCYL]AMINO]-2-PROPANOL, CATHEPSIN K | Authors: | Zhao, B, Smith, W.W, Janson, C.A, Abdel-Meguid, S.S. | Deposit date: | 1997-09-10 | Release date: | 1998-10-14 | Last modified: | 2023-08-02 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Structure and Design of Potent and Selective Cathepsin K Inhibitors J.Am.Chem.Soc., 119, 1997
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3HDN
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3HDM
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1BDR
| HIV-1 (2: 31, 33-37) PROTEASE COMPLEXED WITH INHIBITOR SB203386 | Descriptor: | (2R,4S,5S,1'S)-2-PHENYLMETHYL-4-HYDROXY-5-(TERT-BUTOXYCARBONYL)AMINO-6-PHENYL HEXANOYL-N-(1'-IMIDAZO-2-YL)-2'-METHYLPROPANAMIDE, HIV-1 PROTEASE | Authors: | Swairjo, M.A, Abdel-Meguid, S.S. | Deposit date: | 1998-05-10 | Release date: | 1998-10-14 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Structural role of the 30's loop in determining the ligand specificity of the human immunodeficiency virus protease. Biochemistry, 37, 1998
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1BDQ
| HIV-1 (2:31-37, 47, 82) PROTEASE COMPLEXED WITH INHIBITOR SB203386 | Descriptor: | (2R,4S,5S,1'S)-2-PHENYLMETHYL-4-HYDROXY-5-(TERT-BUTOXYCARBONYL)AMINO-6-PHENYL HEXANOYL-N-(1'-IMIDAZO-2-YL)-2'-METHYLPROPANAMIDE, HIV-1 PROTEASE | Authors: | Swairjo, M.A, Abdel-Meguid, S.S. | Deposit date: | 1998-05-10 | Release date: | 1998-08-12 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structural role of the 30's loop in determining the ligand specificity of the human immunodeficiency virus protease. Biochemistry, 37, 1998
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1BDL
| HIV-1 (2:31-37) PROTEASE COMPLEXED WITH INHIBITOR SB203386 | Descriptor: | (2R,4S,5S,1'S)-2-PHENYLMETHYL-4-HYDROXY-5-(TERT-BUTOXYCARBONYL)AMINO-6-PHENYL HEXANOYL-N-(1'-IMIDAZO-2-YL)-2'-METHYLPROPANAMIDE, HIV-1 PROTEASE | Authors: | Swairjo, M.A, Abdel-Meguid, S.S. | Deposit date: | 1998-05-10 | Release date: | 1998-08-12 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Structural role of the 30's loop in determining the ligand specificity of the human immunodeficiency virus protease. Biochemistry, 37, 1998
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1BY8
| THE CRYSTAL STRUCTURE OF HUMAN PROCATHEPSIN K | Descriptor: | PROTEIN (PROCATHEPSIN K) | Authors: | Lalonde, J.M, Zhao, B, Smith, W.W, Janson, C.A, Desjarlais, R.L, Tomaszek, T.A, Carr, T.J, Thompson, S.K, Yamashita, D.S, Veber, D.F, Abdel-Mequid, S.S. | Deposit date: | 1998-10-27 | Release date: | 1999-10-24 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | The crystal structure of human procathepsin K. Biochemistry, 38, 1999
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2OVM
| Progesterone Receptor with Bound Asoprisnil and a Peptide from the Co-Repressor NCoR | Descriptor: | 4-[(11BETA,17BETA)-17-METHOXY-17-(METHOXYMETHYL)-3-OXOESTRA-4,9-DIEN-11-YL]BENZALDEHYDE OXIME, NCoR, Progesterone receptor | Authors: | Madauss, K.P, Deng, S.-J, Short, S.A, Stewart, E.L, Williams, S.P. | Deposit date: | 2007-02-14 | Release date: | 2007-03-20 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | A structural and in vitro characterization of asoprisnil: a selective progesterone receptor modulator. Mol.Endocrinol., 21, 2007
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2OVH
| Progesterone Receptor with Bound Asoprisnil and a Peptide from the Co-Repressor SMRT | Descriptor: | 4-[(11BETA,17BETA)-17-METHOXY-17-(METHOXYMETHYL)-3-OXOESTRA-4,9-DIEN-11-YL]BENZALDEHYDE OXIME, Progesterone receptor, SMRT peptide | Authors: | Madauss, K.P, Deng, S.-J, Short, S.A, Stewart, E.L, Williams, S.P. | Deposit date: | 2007-02-13 | Release date: | 2007-03-20 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | A structural and in vitro characterization of asoprisnil: a selective progesterone receptor modulator. Mol.Endocrinol., 21, 2007
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