1JIJ
 
 | | Crystal structure of S. aureus TyrRS in complex with SB-239629 | | Descriptor: | [2-AMINO-3-(4-HYDROXY-PHENYL)-PROPIONYLAMINO]-(1,3,4,5-TETRAHYDROXY-4-HYDROXYMETHYL-PIPERIDIN-2-YL)- ACETIC ACID, tyrosyl-tRNA synthetase | | Authors: | Qiu, X, Janson, C.A, Smith, W.W, Jarvest, R.L. | | Deposit date: | 2001-07-02 | | Release date: | 2001-10-26 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Crystal structure of Staphylococcus aureus tyrosyl-tRNA synthetase in complex with a class of potent and specific inhibitors.
Protein Sci., 10, 2001
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2XID
 | | Pilus-presented adhesin, Spy0125 (Cpa), P212121 form (DLS) | | Descriptor: | ANCILLARY PROTEIN 1 | | Authors: | Pointon, J.A, Smith, W.D, Saalbach, G, Crow, A, Kehoe, M.A, Banfield, M.J. | | Deposit date: | 2010-06-28 | | Release date: | 2010-08-04 | | Last modified: | 2024-06-12 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | A Highly Unusual Thioester Bond in a Pilus Adhesin Required for Efficient Host Cell Interaction
J.Biol.Chem., 285, 2010
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1JIL
 | | Crystal structure of S. aureus TyrRS in complex with SB284485 | | Descriptor: | [2-AMINO-3-(4-HYDROXY-PHENYL)-PROPIONYLAMINO]- (3,4,5-TRIHYDROXY-6-METHYL-TETRAHYDRO-PYRAN-2-YL)- ACETIC ACID, tyrosyl-tRNA synthetase | | Authors: | Qiu, X, Janson, C.A, Smith, W.W, Jarvest, R.L. | | Deposit date: | 2001-07-02 | | Release date: | 2001-10-26 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Crystal structure of Staphylococcus aureus tyrosyl-tRNA synthetase in complex with a class of potent and specific inhibitors.
Protein Sci., 10, 2001
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1LAY
 | | CRYSTAL STRUCTURE OF CYTOMEGALOVIRUS PROTEASE | | Descriptor: | CYTOMEGALOVIRUS PROTEASE | | Authors: | Qiu, X, Culp, J.S, Dilella, A.G, Hellmig, B, Hoog, S.S, Jason, C.A, Smith, W.W, Abdel-Meguid, S.S. | | Deposit date: | 1996-07-16 | | Release date: | 1997-09-26 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Unique fold and active site in cytomegalovirus protease.
Nature, 383, 1996
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1L6J
 | | Crystal structure of human matrix metalloproteinase MMP9 (gelatinase B). | | Descriptor: | CALCIUM ION, Matrix metalloproteinase-9, ZINC ION | | Authors: | Elkins, P.A, Ho, Y.S, Smith, W.W, Janson, C.A, D'Alessio, K.J, McQueney, M.S, Cummings, M.D, Romanic, A.M. | | Deposit date: | 2002-03-11 | | Release date: | 2002-07-03 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structure of the C-terminally truncated human ProMMP9, a gelatin-binding matrix metalloproteinase.
Acta Crystallogr.,Sect.D, 58, 2002
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1JIK
 | | Crystal structure of S. aureus TyrRS in complex with SB-243545 | | Descriptor: | [2-AMINO-3-(4-HYDROXY-PHENYL)-PROPIONYLAMINO]-(1,3,4,5-TETRAHYDROXY-4-HYDROXYMETHYL-PIPERIDIN-2-YL)- ACETIC ACID BUTYL ESTER, tyrosyl-tRNA synthetase | | Authors: | Qiu, X, Janson, C.A, Smith, W.W, Jarvest, R.L. | | Deposit date: | 2001-07-02 | | Release date: | 2001-10-26 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Crystal structure of Staphylococcus aureus tyrosyl-tRNA synthetase in complex with a class of potent and specific inhibitors.
Protein Sci., 10, 2001
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1JII
 | | Crystal structure of S. aureus TyrRS in complex with SB-219383 | | Descriptor: | [2-AMINO-3-(4-HYDROXY-PHENYL)-PROPIONYLAMINO]- (2,4,5,8-TETRAHYDROXY-7-OXA-2-AZA-BICYCLO[3.2.1]OCT-3-YL)- ACETIC ACID, tyrosyl-tRNA synthetase | | Authors: | Qiu, X, Janson, C.A, Smith, W.W, Jarvest, R.L. | | Deposit date: | 2001-07-02 | | Release date: | 2001-10-26 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Crystal structure of Staphylococcus aureus tyrosyl-tRNA synthetase in complex with a class of potent and specific inhibitors.
Protein Sci., 10, 2001
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1U67
 | | Crystal Structure of Arachidonic Acid Bound to a Mutant of Prostagladin H Synthase-1 that Forms Predominantly 11-HPETE. | | Descriptor: | 2-acetamido-2-deoxy-alpha-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ARACHIDONIC ACID, PROTOPORPHYRIN IX CONTAINING CO, ... | | Authors: | Harman, C.A, Rieke, C.J, Garavito, R.M, Smith, W.L. | | Deposit date: | 2004-07-29 | | Release date: | 2004-09-07 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Crystal structure of arachidonic Acid bound to a mutant of prostaglandin endoperoxide h synthase-1 that forms predominantly 11-hydroperoxyeicosatetraenoic Acid.
J.Biol.Chem., 279, 2004
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1VJY
 | | Crystal Structure of a Naphthyridine Inhibitor of Human TGF-beta Type I Receptor | | Descriptor: | 2-[5-(6-METHYLPYRIDIN-2-YL)-2,3-DIHYDRO-1H-PYRAZOL-4-YL]-1,5-NAPHTHYRIDINE, TGF-beta receptor type I | | Authors: | Gellibert, F, Woolven, J, Fouchet, M.-H, Mathews, N, Goodland, H, Lovegrove, V, Laroze, A, Nguyen, V.-L, Sautet, S, Wang, R, Janson, C, Smith, W, Krysa, G, Boullay, V, de Gouville, A.-C, Huet, S, Hartley, D. | | Deposit date: | 2004-04-07 | | Release date: | 2004-08-31 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Identification of 1,5-Naphthyridine Derivatives as a Novel Series of Potent and Selective TGF-beta Type I Receptor Inhibitors.
J.Med.Chem., 47, 2004
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2XI9
 | | Pilus-presented adhesin, Spy0125 (Cpa), P1 form | | Descriptor: | ANCILLARY PROTEIN 1 | | Authors: | Pointon, J.A, Smith, W.D, Saalbach, G, Crow, A, Kehoe, M.A, Banfield, M.J. | | Deposit date: | 2010-06-28 | | Release date: | 2010-08-04 | | Last modified: | 2019-10-30 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | A Highly Unusual Thioester Bond in a Pilus Adhesin is Required for Efficient Host Cell Interaction
J.Biol.Chem., 285, 2010
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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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1BXQ
 | | ACID PROTEINASE (PENICILLOPEPSIN) COMPLEX WITH PHOSPHONATE INHIBITOR. | | Descriptor: | 2-[(1R)-1-(N-(3-METHYLBUTANOYL)-L-VALYL-L-ASPARAGINYL)-AMINO)-3-METHYLBUTYL]HYDROXYPHOSPHINYLOXY]-3-PHENYLPROPANOIC ACID METHYLESTER, ACETATE ION, GLYCEROL, ... | | Authors: | Parrish, J.C, Khan, A.R, Fraser, M.E, Smith, W.W, Bartlett, P.A, James, M.N.G. | | Deposit date: | 1998-10-07 | | Release date: | 1998-10-14 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (1.41 Å) | | Cite: | Lowering the entropic barrier for binding conformationally flexible inhibitors to enzymes.
Biochemistry, 37, 1998
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1BXO
 | | ACID PROTEINASE (PENICILLOPEPSIN) (E.C.3.4.23.20) COMPLEX WITH PHOSPHONATE INHIBITOR: METHYL CYCLO[(2S)-2-[[(1R)-1-(N-(L-N-(3-METHYLBUTANOYL)VALYL-L-ASPARTYL)AMINO)-3-METHYLBUT YL] HYDROXYPHOSPHINYLOXY]-3-(3-AMINOMETHYL) PHENYLPROPANOATE | | Descriptor: | GLYCEROL, METHYL CYCLO[(2S)-2-[[(1R)-1-(N-(L-N-(3-METHYLBUTANOYL)VALYL-L-ASPARTYL)AMINO)-3-METHYLBUTYL]HYDROXYPHOSPHINYLOXY]-3-(3-AMINOMETHYL)PHENYLPROPANOATE, PROTEIN (PENICILLOPEPSIN), ... | | Authors: | Khan, A.R, Parrish, J.C, Fraser, M.E, Smith, W.W, Bartlett, P.A, James, M.N.G. | | Deposit date: | 1998-10-07 | | Release date: | 1998-10-14 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (0.95 Å) | | Cite: | Lowering the entropic barrier for binding conformationally flexible inhibitors to enzymes.
Biochemistry, 37, 1998
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5WBE
 | | COX-1:MOFEZOLAC COMPLEX STRUCTURE | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Mofezolac, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Cingolani, G, Panella, A, Perrone, M.G, Vitale, P, Smith, W.L, Scilimati, A. | | Deposit date: | 2017-06-28 | | Release date: | 2017-07-26 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Structural basis for selective inhibition of Cyclooxygenase-1 (COX-1) by diarylisoxazoles mofezolac and 3-(5-chlorofuran-2-yl)-5-methyl-4-phenylisoxazole (P6).
Eur J Med Chem, 138, 2017
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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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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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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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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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5U6X
 | | COX-1:P6 COMPLEX STRUCTURE | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 3-(5-chlorofuran-2-yl)-5-methyl-4-phenyl-1,2-oxazole, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Cingolani, G, Panella, A, Perrone, M.G, Vitale, P, Smith, W.L, Scilimati, A. | | Deposit date: | 2016-12-09 | | Release date: | 2017-08-09 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.93 Å) | | Cite: | Structural basis for selective inhibition of Cyclooxygenase-1 (COX-1) by diarylisoxazoles mofezolac and 3-(5-chlorofuran-2-yl)-5-methyl-4-phenylisoxazole (P6).
Eur J Med Chem, 138, 2017
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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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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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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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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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