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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1SBG
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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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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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1DDK
 | | 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
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1DD6
 | | 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
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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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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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1HN9
 | | CRYSTAL STRUCTURE OF BETA-KETOACYL-ACP SYNTHASE III | | Descriptor: | BETA-KETOACYL-ACYL CARRIER PROTEIN SYNTHASE III, PHOSPHATE ION | | Authors: | Qiu, X, Janson, C.A, Konstantinidis, A.K, Nwagwu, S, Silverman, C, Smith, W.W, Khandekar, S.K, Lonsdale, J, Abdel-Meguid, S.S. | | Deposit date: | 2000-12-07 | | Release date: | 2000-12-27 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal structure of beta-ketoacyl-acyl carrier protein synthase III. A key condensing enzyme in bacterial fatty acid biosynthesis.
J.Biol.Chem., 274, 1999
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1ZSJ
 | | Crystal Structure of the Catalytic Domain of Coagulation Factor XI in complex with N-(7-Carbamimidoyl-naphthalen-1-yl)-3-hydroxy-2-methyl-benzamide | | Descriptor: | BICARBONATE ION, Coagulation factor XI, N-(7-CARBAMIMIDOYL-NAPHTHALEN-1-YL)-3-HYDROXY-2-METHYL-BENZAMIDE, ... | | Authors: | Guo, Z, Bannister, T, Noll, R, Jin, L, Rynkiewicz, M, Bibbins, F, Magee, S, Gorga, J, Babine, R.E, Strickler, J.E, Meyers, H.V, Abdel-Meguid, S.S. | | Deposit date: | 2005-05-24 | | Release date: | 2006-05-23 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Synthesis and Optimization of Potent and Selective Inhibitors for Human Factor XIa: Substituted Naphthamidine Series
To be Published
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1ZSK
 | | Crystal Structure of the Catalytic Domain of Coagulation Factor XI in Complex with 6-Carbamimidoyl-4-(3-hydroxy-2-methyl-benzoylamino)-naphthalene-2-carboxylic acid methyl ester | | Descriptor: | 6-CARBAMIMIDOYL-4-(3-HYDROXY-2-METHYL-BENZOYLAMINO)-NAPHTHALENE-2-CARBOXYLIC ACID METHYL ESTER, BICARBONATE ION, Coagulation factor XI, ... | | Authors: | Guo, Z, Bannister, T, Noll, R, Jin, L, Rynkiewicz, M, Bibbins, F, Magee, S, Gorga, J, Babine, R.E, Strickler, J.E, Meyers, H.V, Abdel-Meguid, S.S. | | Deposit date: | 2005-05-24 | | Release date: | 2006-05-23 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Synthesis and Optimization of Potent and Selective Inhibitors for Human Factor XIa: Substituted Naphthamidine Series
To be Published
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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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1TCW
 | | 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
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1TCX
 | | 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
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1EPS
 | | 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
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1HBV
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1VZV
 | | 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
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1ZJD
 | | 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
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1KVO
 | | 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
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1XX9
 | | 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
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1XXD
 | | 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
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1XXF
 | | 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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1ZHR
 | | Crystal Structure of the Catalytic Domain of Coagulation Factor XI in Complex with Benzamidine (S434A-T475A-C482S-K437A Mutant) | | Descriptor: | BENZAMIDINE, coagulation factor XI | | Authors: | Jin, L, Pandey, P, Babine, R.E, Weaver, D.T, Abdel-Meguid, S.S, Strickler, J.E. | | Deposit date: | 2005-04-26 | | Release date: | 2005-09-20 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | Mutation of surface residues to promote crystallization of activated factor XI as a complex with benzamidine: an essential step for the iterative structure-based design of factor XI inhibitors.
Acta Crystallogr.,Sect.D, 61, 2005
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1ZPB
 | | Crystal Structure of the Catalytic Domain of Coagulation Factor XI in Complex with 4-Methyl-pentanoic acid {1-[4-guanidino-1-(thiazole-2-carbonyl)-butylcarbamoyl]-2-methyl-propyl}-amide | | Descriptor: | 4-METHYL-PENTANOIC ACID {1-[4-GUANIDINO-1-(THIAZOLE-2-CARBONYL)-BUTYLCARBAMOYL]-2-METHYL-PROPYL}-AMIDE, Coagulation factor XI, SULFATE ION | | Authors: | Deng, H, Bannister, T.D, Jin, L, Nagafuji, P, Celatka, C.A, Lin, J, Lazarova, T.I, Rynkiewicz, M.J, Quinn, J, Bibbins, F, Pandey, P, Gorga, J, Babine, R.E, Meyers, H.V, Abdel-Meguid, S.S, Strickler, J.E. | | Deposit date: | 2005-05-16 | | Release date: | 2006-04-18 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.1 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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