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PDB: 51 results
1SBG
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BU of 1sbg by Molmil
AN ORALLY-BIOAVAILABLE HIV-1 PROTEASE INHIBITOR CONTAINING AN IMIDAZOLE-DERIVED PEPTIDE BOND REPLACEMENT. CRYSTALLOGRAPHIC AND PHARMACOKINETIC ANALYSIS
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:Abdel-Meguid, S, Zhao, B.
Deposit date:1994-05-24
Release date:1994-10-15
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:An orally bioavailable HIV-1 protease inhibitor containing an imidazole-derived peptide bond replacement: crystallographic and pharmacokinetic analysis.
Biochemistry, 33, 1994
1HPS
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BU of 1hps by Molmil
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
1HOS
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BU of 1hos by Molmil
INHIBITION OF HUMAN IMMUNODEFICIENCY VIRUS-1 PROTEASE BY A C2-SYMMETRIC PHOSPHINATE SYNTHESIS AND CRYSTALLOGRAPHIC ANALYSIS
Descriptor: (2-PHENYL-1-CARBOBENZYL-OXYVALYL-AMINO)-ETHYL-PHOSPHINIC ACID, HIV-1 PROTEASE
Authors:Abdel-Meguid, S, Zhao, B.
Deposit date:1993-04-06
Release date:1993-10-31
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Inhibition of human immunodeficiency virus-1 protease by a C2-symmetric phosphinate. Synthesis and crystallographic analysis.
Biochemistry, 32, 1993
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
4ERK
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BU of 4erk by Molmil
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:2024-05-22
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Structural basis of inhibitor selectivity in MAP kinases.
Structure, 6, 1998
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
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
3ERK
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BU of 3erk by Molmil
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:2024-05-22
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Structural basis of inhibitor selectivity in MAP kinases.
Structure, 6, 1998
1TCW
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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
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
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
1HBV
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BU of 1hbv by Molmil
A CHECK ON RATIONAL DRUG DESIGN. CRYSTAL STRUCTURE OF A COMPLEX OF HIV-1 PROTEASE WITH A NOVEL GAMMA-TURN MIMETIC
Descriptor: 2-[3-BENZYL-5-(1-ALANYL-AMINOETHYL)-2,3,6,7-TETRAHYDRO-1H-AZEPIN-1-YL]-1-OXOPROPYL-VALINYL-VALINE-METHYLESTER, HIV-1 PROTEASE
Authors:Hoog, S, Abdel-Meguid, S.
Deposit date:1995-03-29
Release date:1995-07-10
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:A check on rational drug design: crystal structure of a complex of human immunodeficiency virus type 1 protease with a novel gamma-turn mimetic inhibitor.
J.Med.Chem., 38, 1995
1SIV
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BU of 1siv by Molmil
THREE-DIMENSIONAL STRUCTURE OF A SIV PROTEASE(SLASH)INHIBITOR COMPLEX. IMPLICATIONS FOR THE DESIGN OF HIV-1 AND HIV-2 PROTEASE INHIBITORS
Descriptor: SIV PROTEASE, methyl N-{(4S,5S)-5-[(L-alanyl-L-alanyl)amino]-4-hydroxy-6-phenylhexanoyl}-L-valyl-L-valinate
Authors:Zhao, B, Abdel-Meguid, S.
Deposit date:1993-08-24
Release date:1994-01-31
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Three-dimensional structure of a simian immunodeficiency virus protease/inhibitor complex. Implications for the design of human immunodeficiency virus type 1 and 2 protease inhibitors.
Biochemistry, 32, 1993
1HN9
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BU of 1hn9 by Molmil
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
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
1ZSJ
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BU of 1zsj by Molmil
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
1ZSK
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BU of 1zsk by Molmil
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
1XX9
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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
1ZPB
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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
1ZHP
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BU of 1zhp by Molmil
Crystal Structure of the Catalytic Domain of Coagulation Factor XI in Complex with Benzamidine (S434A-T475A-K505 Mutant)
Descriptor: BENZAMIDINE, GLUTATHIONE, 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 (2.7 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
1ZHM
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BU of 1zhm by Molmil
Crystal Structure of the Catalytic Domain of the Coagulation Factor XIa in Complex with Benzamidine (S434A-T475A-K437 Mutant)
Descriptor: BENZAMIDINE, GLUTATHIONE, 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 (1.96 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
1ZPC
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BU of 1zpc by Molmil
Crystal Structure of the Catalytic Domain of Coagulation Factor XI in Complex with 2-[2-(3-Chloro-phenyl)-2-hydroxy-acetylamino]-N-[4-guanidino-1-(thiazole-2-carbonyl)-butyl]-3-methyl-butyramide
Descriptor: 2-[2-(3-CHLORO-PHENYL)-2-HYDROXY-ACETYLAMINO]-N-[4-GUANIDINO-1-(THIAZOLE-2-CARBONYL)-BUTYL]-3-METHYL-BUTYRAMIDE, 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 (2.6 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
1ZTJ
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BU of 1ztj by Molmil
Crystal Structure of the Catalytic Domain of Coagulation Factor XI in Complex with 2-(5-Benzylamino-2-methylsulfanyl-6-oxo-6H-pyrimidin-1-yl)-N-[4-guanidino-1-(thiazole-2-carbonyl)-butyl]-acetamide
Descriptor: 2-(5-BENZYLAMINO-2-METHYLSULFANYL-6-OXO-6H-PYRIMIDIN-1-YL)-N-[4-GUANIDINO-1-(THIAZOLE-2-CARBONYL)-BUTYL]-ACETAMIDE, BICARBONATE ION, Coagulation factor XI, ...
Authors:Nagafuji, P, Jin, L, Rynkiewicz, M, Quinn, J, Bibbins, F, Meyers, H, Babine, R.E, Strickler, J.E, Abdel-Meguid, S.S.
Deposit date:2005-05-27
Release date:2006-05-09
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Pyrimidinone Inhibitors of a Thrombolytic Protease
To be Published
1XXF
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BU of 1xxf by Molmil
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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