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2FDA
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BU of 2fda by Molmil
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
1TCW
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BU of 1tcw by Molmil
SIV 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, SIV PROTEASE
Authors:Hoog, S.S, Abdel-Meguid, S.S.
Deposit date:1996-06-05
Release date:1996-12-07
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Human immunodeficiency virus protease ligand specificity conferred by residues outside of the active site cavity.
Biochemistry, 35, 1996
1TCX
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HIV TRIPLE MUTANT 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 PROTEASE
Authors:Hoog, S.S, Abdel-Meguid, S.S.
Deposit date:1996-06-05
Release date:1996-12-07
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Human immunodeficiency virus protease ligand specificity conferred by residues outside of the active site cavity.
Biochemistry, 35, 1996
1AT3
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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
1VZV
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BU of 1vzv by Molmil
STRUCTURE OF VARICELLA-ZOSTER VIRUS PROTEASE
Descriptor: VARICELLA-ZOSTER VIRUS PROTEASE
Authors:Qiu, X, Jason, C.A, Culp, J.S, Richardson, S.B, Debouck, C, Smith, W.W, Abdel-Meguid, S.S.
Deposit date:1997-02-10
Release date:1998-09-16
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (3 Å)
Cite:Crystal structure of varicella-zoster virus protease.
Proc.Natl.Acad.Sci.USA, 94, 1997
1BGO
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BU of 1bgo by Molmil
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
1AYW
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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
1AYV
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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
1AU4
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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
1BDL
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BU of 1bdl by Molmil
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
1AU3
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BU of 1au3 by Molmil
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
1AYU
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BU of 1ayu by Molmil
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
1QE0
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BU of 1qe0 by Molmil
CRYSTAL STRUCTURE OF APO S. AUREUS HISTIDYL-TRNA SYNTHETASE
Descriptor: Histidine--tRNA ligase
Authors:Qiu, X, Janson, C.A, Blackburn, M.N, Chohan, I.K, Hibbs, M, Abdel-Meguid, S.S.
Deposit date:1999-07-12
Release date:2000-07-12
Last modified:2017-06-28
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Cooperative structural dynamics and a novel fidelity mechanism in histidyl-tRNA synthetases.
Biochemistry, 38, 1999
1DDK
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BU of 1ddk by Molmil
CRYSTAL STRUCTURE OF IMP-1 METALLO BETA-LACTAMASE FROM PSEUDOMONAS AERUGINOSA
Descriptor: ACETIC ACID, IMP-1 METALLO BETA-LACTAMASE, ZINC ION
Authors:Concha, N.O, Janson, C.A, Rowling, P, Pearson, S, Cheever, C.A, Clarke, B.P, Lewis, C, Galleni, M, Frere, J.M, Payne, D.J, Bateson, J.H, Abdel-Meguid, S.S.
Deposit date:1999-11-10
Release date:2000-11-13
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (3.1 Å)
Cite:Crystal structure of the IMP-1 metallo beta-lactamase from Pseudomonas aeruginosa and its complex with a mercaptocarboxylate inhibitor: binding determinants of a potent, broad-spectrum inhibitor.
Biochemistry, 39, 2000
1DD6
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BU of 1dd6 by Molmil
IMP-1 METALLO BETA-LACTAMASE FROM PSEUDOMONAS AERUGINOSA IN COMPLEX WITH A MERCAPTOCARBOXYLATE INHIBITOR
Descriptor: (2-MERCAPTOMETHYL-4-PHENYL-BUTYRYLIMINO)-(5-TETRAZOL-1-YLMETHYL-THIOPHEN-2-YL)-ACETIC ACID, IMP-1 METALLO BETA-LACTAMASE, SULFATE ION, ...
Authors:Concha, N.O, Janson, C.A, Rowling, P, Pearson, S, Cheever, C.A, Clarke, B.P, Lewis, C, Galleni, M, Frere, J.M, Payne, D.J, Bateson, J.H, Abdel-Meguid, S.S.
Deposit date:1999-11-08
Release date:2000-11-08
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2 Å)
Cite:Crystal structure of the IMP-1 metallo beta-lactamase from Pseudomonas aeruginosa and its complex with a mercaptocarboxylate inhibitor: binding determinants of a potent, broad-spectrum inhibitor.
Biochemistry, 39, 2000
1EPS
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BU of 1eps by Molmil
STRUCTURE AND TOPOLOGICAL SYMMETRY OF THE GLYPHOSPHATE 5-ENOL-PYRUVYLSHIKIMATE-3-PHOSPHATE SYNTHASE: A DISTINCTIVE PROTEIN FOLD
Descriptor: 5-ENOL-PYRUVYL-3-PHOSPHATE SYNTHASE
Authors:Stallings, W.C, Abdel-Meguid, S.S, Lim, L.W, Shieh, H.-S, Dayringer, H.E, Leimgruber, N.K, Stegeman, R.A, Anderson, K.S, Sikorski, J.A, Padgette, S.R, Kishore, G.M.
Deposit date:1991-04-05
Release date:1993-07-15
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (3 Å)
Cite:Structure and topological symmetry of the glyphosate target 5-enolpyruvylshikimate-3-phosphate synthase: a distinctive protein fold.
Proc.Natl.Acad.Sci.USA, 88, 1991
1LAY
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BU of 1lay by Molmil
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
1ATK
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BU of 1atk by Molmil
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
1BDQ
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BU of 1bdq by Molmil
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
1BDR
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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
1KVO
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BU of 1kvo by Molmil
HUMAN PHOSPHOLIPASE A2 COMPLEXED WITH A HIGHLY POTENT SUBSTRATE ANOLOGUE
Descriptor: 4-(S)-[(1-OXO-7-PHENYLHEPTYL)AMINO]-5-[4-(PHENYLMETHYL)PHENYLTHIO]PENTANOIC ACID, CALCIUM ION, HUMAN PHOSPHOLIPASE A2
Authors:Cha, S.-S, Abdel-Meguid, S.S, Oh, B.-H.
Deposit date:1996-07-29
Release date:1997-07-07
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:High-resolution X-ray crystallography reveals precise binding interactions between human nonpancreatic secreted phospholipase A2 and a highly potent inhibitor (FPL67047XX).
J.Med.Chem., 39, 1996
1ZJD
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BU of 1zjd by Molmil
Crystal Structure of the Catalytic Domain of Coagulation Factor XI in Complex with Kunitz Protease Inhibitor Domain of Protease Nexin II
Descriptor: Catalytic Domain of Coagulation Factor XI, Kunitz Protease Inhibitory Domain of Protease Nexin II
Authors:Jin, L, Navaneetham, D, Pandey, P, Strickler, J.E, Babine, R.E, Walsh, P.N, Abdel-Meguid, S.S.
Deposit date:2005-04-28
Release date:2005-08-09
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Structural and Mutational Analyses of the Molecular Interactions between the Catalytic Domain of Factor XIa and the Kunitz Protease Inhibitor Domain of Protease Nexin 2
J.Biol.Chem., 280, 2005
1XX9
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BU of 1xx9 by Molmil
Crystal Structure of the FXIa Catalytic Domain in Complex with EcotinM84R
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, Coagulation factor XI, Ecotin
Authors:Jin, L, Pandey, P, Babine, R.E, Gorga, J.C, Seidl, K.J, Gelfand, E, Weaver, D.T, Abdel-Meguid, S.S, Strickler, J.E.
Deposit date:2004-11-04
Release date:2004-11-16
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Crystal Structures of the FXIa Catalytic Domain in Complex with Ecotin Mutants Reveal Substrate-like Interactions
J.Biol.Chem., 280, 2005
1XXD
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Crystal Structure of the FXIa Catalytic Domain in Complex with mutated Ecotin
Descriptor: Coagulation factor XI, Ecotin
Authors:Jin, L, Pandey, P, Babine, R.E, Gorga, J.C, Seidl, K.J, Gelfand, E, Weaver, D.T, Abdel-Meguid, S.S, Strickler, J.E.
Deposit date:2004-11-04
Release date:2004-11-16
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (2.91 Å)
Cite:Crystal Structures of the FXIa Catalytic Domain in Complex with Ecotin Mutants Reveal Substrate-like Interactions
J.Biol.Chem., 280, 2005
1XXF
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Crystal Structure of the FXIa Catalytic Domain in Complex with Ecotin Mutant (EcotinP)
Descriptor: Coagulation factor XI, Ecotin, SODIUM ION
Authors:Jin, L, Pandey, P, Babine, R.E, Gorga, J.C, Seidl, K.J, Gelfand, E, Weaver, D.T, Abdel-Meguid, S.S, Strickler, J.E.
Deposit date:2004-11-04
Release date:2004-11-16
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Crystal Structures of the FXIa Catalytic Domain in Complex with Ecotin Mutants Reveal Substrate-like Interactions
J.Biol.Chem., 280, 2005

 

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