1SBG
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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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1HOS
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2FDA
| Crystal Structure of the Catalytic Domain of Human Coagulation Factor XIa in Complex with alpha-Ketothiazole Arginine Derived Ligand | Descriptor: | BICARBONATE ION, Coagulation factor XI, N~2~-(AMINOCARBONYL)-N~1~-{4-{[AMINO(IMINO)METHYL]AMINO}-1-[HYDROXY(1,3-THIAZOL-2-YL)METHYL]BUTYL}VALINAMIDE, ... | Authors: | Jin, L, Pandey, P, Babine, R.E, Weaver, D.T, Abdel-Meguid, S.S, Strickler, J.E. | Deposit date: | 2005-12-13 | Release date: | 2006-04-18 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Synthesis, SAR exploration, and X-ray crystal structures of factor XIa inhibitors containing an alpha-ketothiazole arginine Bioorg.Med.Chem.Lett., 16, 2006
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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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1BGO
| CRYSTAL STRUCTURE OF CYSTEINE PROTEASE HUMAN CATHEPSIN K IN COMPLEX WITH A COVALENT PEPTIDOMIMETIC INHIBITOR | Descriptor: | 1-[2-(3-BIPHENYL)-4-METHYLVALERYL)]AMINO-3-(2-PYRIDYLSULFONYL)AMINO-2-PROPANONE, CATHEPSIN K | Authors: | Desjarlais, R.L, Yamashita, D.S, Oh, H.-J, Bondinell, W.E, Uzinskas, I.N, Erhard, K.F, Allen, A.C, Haltiwanger, R.C, Zhao, B, Smith, W.W, Abdel-Meguid, S.S, D'Alessio, K, Janson, C.A, Mcqueney, M.S, Tomaszek, T.A, Levy, M.A, Veber, D.F. | Deposit date: | 1998-05-29 | Release date: | 1999-06-08 | Last modified: | 2023-08-02 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Use of X-Ray Co-Crystal Structures and Molecular Modeling to Design Potent and Selective Non-Peptide Inhibitors of Cathepsin K J.Am.Chem.Soc., 120, 1998
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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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4ERK
| THE COMPLEX STRUCTURE OF THE MAP KINASE ERK2/OLOMOUCINE | Descriptor: | EXTRACELLULAR REGULATED KINASE 2, OLOMOUCINE, SULFATE ION | Authors: | Wang, Z, Canagarajah, B, Boehm, J.C, Cobb, M.H, Young, P.R, Abdel-Meguid, S, Adams, J.L, Goldsmith, E.J. | Deposit date: | 1998-07-09 | Release date: | 1999-07-22 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structural basis of inhibitor selectivity in MAP kinases. Structure, 6, 1998
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1C14
| CRYSTAL STRUCTURE OF E COLI ENOYL REDUCTASE-NAD+-TRICLOSAN COMPLEX | Descriptor: | ENOYL REDUCTASE, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, TRICLOSAN | Authors: | Qiu, X, Janson, C, Court, R, Smyth, M, Payne, D, Abdel-Meguid, S. | Deposit date: | 1999-07-20 | Release date: | 2000-07-20 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Molecular basis for triclosan activity involves a flipping loop in the active site. Protein Sci., 8, 1999
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3ERK
| THE COMPLEX STRUCTURE OF THE MAP KINASE ERK2/SB220025 | Descriptor: | 4-(4-FLUOROPHENYL)-1-(4-PIPERIDINYL)-5-(2-AMINO-4-PYRIMIDINYL)-IMIDAZOLE, EXTRACELLULAR REGULATED KINASE 2 | Authors: | Wang, Z, Canagarajah, B, Boehm, J.C, Cobb, M.H, Young, P.R, Abdel-Meguid, S, Adams, J.L, Goldsmith, E.J. | Deposit date: | 1998-07-09 | Release date: | 1999-07-22 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structural basis of inhibitor selectivity in MAP kinases. Structure, 6, 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: | 2023-08-02 | 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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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: | 2023-08-02 | 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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1BMK
| THE COMPLEX STRUCTURE OF THE MAP KINASE P38/SB218655 | Descriptor: | 4-(FLUOROPHENYL)-1-CYCLOPROPYLMETHYL-5-(2-AMINO-4-PYRIMIDINYL)IMIDAZOLE, PROTEIN (MAP KINASE P38) | Authors: | Wang, Z, Canagarajah, B, Boehm, J.C, Kassis, S, Cobb, M.H, Young, P.R, Abdel-Meguid, S, Adams, J.L, Goldsmith, E.J. | Deposit date: | 1998-07-23 | Release date: | 1999-07-23 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structural basis of inhibitor selectivity in MAP kinases. Structure, 6, 1998
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1BL6
| THE COMPLEX STRUCTURE OF THE MAP KINASE P38/SB216995 | Descriptor: | 4-(4-FLUOROPHENYL)-1-CYCLOROPROPYLMETHYL-5-(4-PYRIDYL)-IMIDAZOLE, PROTEIN (MAP KINASE P38) | Authors: | Wang, Z, Canagarajah, B.J, Boehm, J.C, Kassis, S, Cobb, M.H, Young, P.R, Abdel-Meguid, S, Adams, J.L, Goldsmith, E.J. | Deposit date: | 1998-07-11 | Release date: | 1999-07-26 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structural basis of inhibitor selectivity in MAP kinases. Structure, 6, 1998
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1BL7
| THE COMPLEX STRUCTURE OF THE MAP KINASE P38/SB220025 | Descriptor: | 4-(4-FLUOROPHENYL)-1-(4-PIPERIDINYL)-5-(2-AMINO-4-PYRIMIDINYL)-IMIDAZOLE, PROTEIN (MAP KINASE P38) | Authors: | Wang, Z, Canagarajah, B.J, Boehm, J.C, Kassis, S, Cobb, M.H, Young, P.R, Abdel-Meguid, S, Adams, J.L, Goldsmith, E.J. | Deposit date: | 1998-07-23 | Release date: | 1999-07-26 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structural basis of inhibitor selectivity in MAP kinases. Structure, 6, 1998
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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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1A9U
| THE COMPLEX STRUCTURE OF THE MAP KINASE P38/SB203580 | Descriptor: | 4-[5-(4-FLUORO-PHENYL)-2-(4-METHANESULFINYL-PHENYL)-3H-IMIDAZOL-4-YL]-PYRIDINE, MAP KINASE P38 | Authors: | Wang, Z, Canagarajah, B, Boehm, J.C, Kassis, S, Cobb, M.H, Young, P.R, Abdel-Meguid, S, Adams, J.L, Goldsmith, E.J. | Deposit date: | 1998-04-10 | Release date: | 1999-04-20 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structural basis of inhibitor selectivity in MAP kinases. Structure, 6, 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: | 2023-08-02 | 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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1AT3
| HERPES SIMPLEX VIRUS TYPE II PROTEASE | Descriptor: | DIISOPROPYL PHOSPHONATE, HERPES SIMPLEX VIRUS TYPE II PROTEASE | Authors: | Hoog, S, Smith, W.W, Qiu, X, Abdel-Meguid, S.S. | Deposit date: | 1997-08-16 | Release date: | 1998-10-14 | Last modified: | 2023-08-02 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Active site cavity of herpesvirus proteases revealed by the crystal structure of herpes simplex virus protease/inhibitor complex. Biochemistry, 36, 1997
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1AU4
| CRYSTAL STRUCTURE OF THE CYSTEINE PROTEASE HUMAN CATHEPSIN K IN COMPLEX WITH A COVALENT PYRROLIDINONE INHIBITOR | Descriptor: | 4-[[N-[(PHENYLMETHOXY)CARBONYL]-/NL/N-LEUCYL]AMINO]-1[(2S)-2-[[[4-(PYRIDINYLMETHOXY)CARBONYL]AMINO]-4-METHYLPENT/NYL]-3-PYRROLIDINONE/N, 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 (2.3 Å) | Cite: | Conformationally constrained 1,3-diamino ketones: a series of potent inhibitors of the cysteine protease cathepsin K. J.Med.Chem., 41, 1998
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1AU3
| CRYSTAL STRUCTURE OF THE CYSTEINE PROTEASE HUMAN CATHEPSIN K IN COMPLEX WITH A COVALENT PYRROLIDINONE INHIBITOR | Descriptor: | 1-[N[(PHENYLMETHOXY)CARBONYL]-L-LEUCYL-4-[[N/N-[(PHENYLMETHOXY)CARBONYL]-/NL-LEUCYL]AMINO]-3-PYRROLIDINONE/N, 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 (2.5 Å) | Cite: | Conformationally constrained 1,3-diamino ketones: a series of potent inhibitors of the cysteine protease cathepsin K. J.Med.Chem., 41, 1998
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1SIV
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1ATK
| CRYSTAL STRUCTURE OF THE CYSTEINE PROTEASE HUMAN CATHEPSIN K IN COMPLEX WITH THE COVALENT INHIBITOR E-64 | Descriptor: | CATHEPSIN K, N-[N-[1-HYDROXYCARBOXYETHYL-CARBONYL]LEUCYLAMINO-BUTYL]-GUANIDINE | Authors: | Zhao, B, Smith, W.W, Janson, C.A, Abdel-Meguid, S.S. | Deposit date: | 1996-12-19 | Release date: | 1998-02-04 | Last modified: | 2023-08-02 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Crystal structure of human osteoclast cathepsin K complex with E-64. Nat.Struct.Biol., 4, 1997
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