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2B1I
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crystal structures of transition state analogue inhibitors of inosine monophosphate cyclohydrolase
Descriptor: Bifunctional purine biosynthesis protein PURH, POTASSIUM ION, [3,4-DIHYDROXY-5R-(2,2,4-TRIOXO-1,2R,3S,4R-TETRAHYDRO-2L6-IMIDAZO[4,5-C][1,2,6]THIADIAZIN-7-YL)TETRAHYDROFURAN-2-YL]METHYL DIHYDROGEN PHOSPHATE
Authors:Xu, L, Chong, Y, Hwang, I, D'Onofrio, A, Amore, K, Beardsley, G.P, Li, C, Olson, A.J, Boger, D.L, Wilson, I.A.
Deposit date:2005-09-15
Release date:2006-11-21
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (2.02 Å)
Cite:Structure-based Design, Synthesis, Evaluation, and Crystal Structures of Transition State Analogue Inhibitors of Inosine Monophosphate Cyclohydrolase.
J.Biol.Chem., 282, 2007
2B1G
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Crystal structures of transition state analogue inhibitors of inosine monophosphate cyclohydrolase
Descriptor: 7-(3,4-DIHYDROXY-5R-HYDROXYMETHYLTETRAHYDROFURAN-2-YL)-2,2-DIOXO-1,2R,3R,7-TETRAHYDRO-2L6-IMIDAZO[4,5-C][1,2,6]THIADIAZIN-4S-ONE, Bifunctional purine biosynthesis protein PURH, PHOSPHATE ION, ...
Authors:Xu, L, Chong, Y, Hwang, I, D'Onofrio, A, Amore, K, Beardsley, G.P, Li, C, Olson, A.J, Boger, D.L, Wilson, I.A.
Deposit date:2005-09-15
Release date:2006-11-21
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Structure-based Design, Synthesis, Evaluation, and Crystal Structures of Transition State Analogue Inhibitors of Inosine Monophosphate Cyclohydrolase.
J.Biol.Chem., 282, 2007
2IU3
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Crystal structures of transition state analogue inhibitors of inosine monophosphate cyclohydrolase
Descriptor: 1,5-DIHYDROIMIDAZO[4,5-C][1,2,6]THIADIAZIN-4(3H)-ONE 2,2-DIOXIDE, BIFUNCTIONAL PURINE BIOSYNTHESIS PROTEIN PURH, POTASSIUM ION
Authors:Xu, L, Chong, Y, Hwang, I, D'Onofrio, A, Amore, K, Beardsley, G.P, Li, C, Olson, A.J, Boger, D.L, Wilson, I.A.
Deposit date:2006-05-27
Release date:2007-02-20
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Structure-based design, synthesis, evaluation, and crystal structures of transition state analogue inhibitors of inosine monophosphate cyclohydrolase.
J. Biol. Chem., 282, 2007
2IU0
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crystal structures of transition state analogue inhibitors of inosine monophosphate cyclohydrolase
Descriptor: 1,5-DIHYDROIMIDAZO[4,5-C][1,2,6]THIADIAZIN-4(3H)-ONE 2,2-DIOXIDE, BIFUNCTIONAL PURINE BIOSYNTHESIS PROTEIN PURH, POTASSIUM ION
Authors:Xu, L, Chong, Y, Hwang, I, Onofrio, A.D, Amore, K, Beardsley, G.P, Li, C, Olson, A.J, Boger, D.L, Wilson, I.A.
Deposit date:2006-05-26
Release date:2007-02-20
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.53 Å)
Cite:Structure-Based Design, Synthesis, Evaluation, and Crystal Structures of Transition State Analogue Inhibitors of Inosine Monophosphate Cyclohydrolase
J.Biol.Chem., 282, 2007
1THZ
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Crystal Structure of Avian AICAR Transformylase in Complex with a Novel Inhibitor Identified by Virtual Ligand Screening
Descriptor: 2-{(E)-[5-HYDROXY-3-METHYL-1-(2-METHYL-4-SULFOPHENYL)-1H-PYRAZOL-4-YL]DIAZENYL}-4-SULFOBENZOIC ACID, Bifunctional purine biosynthesis protein PURH, POTASSIUM ION
Authors:Xu, L, Li, C, Olson, A.J, Wilson, I.A.
Deposit date:2004-06-01
Release date:2004-09-07
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Crystal structure of avian aminoimidazole-4-carboxamide ribonucleotide transformylase in complex with a novel non-folate inhibitor identified by virtual ligand screening.
J.Biol.Chem., 279, 2004
1UM4
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BU of 1um4 by Molmil
Catalytic Antibody 21H3 with hapten
Descriptor: (1R)-1-PHENYLETHYL 4-(ACETYLAMINO)BENZYLPHOSPHONATE, Antibody 21H3 H chain, Antibody 21H3 L chain
Authors:Beuscher IV, A.E, Reuter, J, Olson, A.J, Romesberg, F.E, Schultz, P.G, Wirsching, P, Janda, K.D, Lerner, R.A, Stevens, R.C.
Deposit date:2003-09-23
Release date:2004-10-05
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Structural Studies of an Efficient Catalytic Antibody Operating by Ping-Pong and Induced Fit Mechanisms
To be Published
1UM6
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catalytic antibody 21h3
Descriptor: antibody 21h3, H chain, L chain
Authors:Beuscher IV, A.E, Reuter, J, Olson, A.J, Romesberg, F.E, Schultz, P.G, Wirsching, P, Janda, K.D, Lerner, R.A, Stevens, R.C.
Deposit date:2003-09-23
Release date:2004-10-05
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Structural Studies of an Efficient Catalytic Antibody Operating by Ping-Pong and Induced Fit Mechanisms
To be Published
1UM5
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BU of 1um5 by Molmil
Catalytic Antibody 21H3 with alcohol substrate
Descriptor: 1-PHENYLETHANOL, Antibody 21H3 H chain, Antibody 21H3 L chain
Authors:Beuscher IV, A.E, Reuter, J, Olson, A.J, Romesberg, F.E, Schultz, P.G, Wirsching, P, Janda, K.D, Lerner, R.A, Stevens, R.C.
Deposit date:2003-09-23
Release date:2004-10-05
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Structural Studies of an Efficient Catalytic Antibody Operating by Ping-Pong and Induced Fit Mechanisms
To be Published
1ZPA
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BU of 1zpa by Molmil
HIV Protease with Scripps AB-3 Inhibitor
Descriptor: Pol polyprotein, TERT-BUTYL 4-[({[1-((1S,2R)-1-BENZYL-2-HYDROXY-3-{ISOBUTYL[(4-METHOXYPHENYL)SULFONYL]AMINO}PROPYL)-1H-1,2,3-TRIAZOL-4-YL]METHYL}AMINO)CARBONYL]BENZYLCARBAMATE
Authors:Brik, A, Alexandratos, J, Lin, Y.C, Elder, J.H, Olson, A.J, Wlodawer, A, Goodsell, D.S, Wong, C.H.
Deposit date:2005-05-16
Release date:2005-05-31
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (2.02 Å)
Cite:1,2,3-triazole as a peptide surrogate in the rapid synthesis of HIV-1 protease inhibitors
Chembiochem, 6, 2005
1ZP8
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BU of 1zp8 by Molmil
HIV Protease with inhibitor AB-2
Descriptor: Pol polyprotein, [1-((1S,2R)-1-BENZYL-2-HYDROXY-3-{ISOBUTYL[(4-METHOXYPHENYL)SULFONYL]AMINO}PROPYL)-1H-1,2,3-TRIAZOL-4-YL]METHYL (1R,2R)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-YLCARBAMATE
Authors:Brik, A, Alexandratos, J.N, Elder, J.H, Olson, A.J, Wlodawer, A, Goodsell, D.S, Wong, C.H.
Deposit date:2005-05-16
Release date:2005-06-21
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (2.02 Å)
Cite:1,2,3-triazole as a peptide surrogate in the rapid synthesis of HIV-1 protease inhibitors.
Chembiochem, 6, 2005
1Z23
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BU of 1z23 by Molmil
The serine-rich domain from Crk-associated substrate (p130Cas)
Descriptor: CRK-associated substrate
Authors:Briknarova, K, Nasertorabi, F, Havert, M.L, Eggleston, E, Hoyt, D.W, Li, C, Olson, A.J, Vuori, K, Ely, K.R.
Deposit date:2005-03-07
Release date:2005-04-05
Last modified:2021-10-20
Method:SOLUTION NMR
Cite:The serine-rich domain from Crk-associated substrate (p130cas) is a four-helix bundle.
J.Biol.Chem., 280, 2005
2A25
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BU of 2a25 by Molmil
Crystal structure of Siah1 SBD bound to the peptide EKPAAVVAPITTG from SIP
Descriptor: Calcyclin-binding protein peptide, Ubiquitin ligase SIAH1, ZINC ION
Authors:Santelli, E, Leone, M, Li, C, Fukushima, T, Preece, N.E, Olson, A.J, Ely, K.R, Reed, J.C, Pellecchia, M, Liddington, R.C, Matsuzawa, S.
Deposit date:2005-06-21
Release date:2005-08-09
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Structural Analysis of Siah1-Siah-interacting Protein Interactions and Insights into the Assembly of an E3 Ligase Multiprotein Complex
J.Biol.Chem., 280, 2005
2A26
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BU of 2a26 by Molmil
Crystal structure of the N-terminal, dimerization domain of Siah Interacting Protein
Descriptor: 3-CYCLOHEXYL-1-PROPYLSULFONIC ACID, Calcyclin-binding protein, SULFATE ION
Authors:Santelli, E, Leone, M, Li, C, Fukushima, T, Preece, N.E, Olson, A.J, Ely, K.R, Reed, J.C, Pellecchia, M, Liddington, R.C, Matsuzawa, S.
Deposit date:2005-06-21
Release date:2005-08-09
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (1.2 Å)
Cite:Structural Analysis of Siah1-Siah-interacting Protein Interactions and Insights into the Assembly of an E3 Ligase Multiprotein Complex
J.Biol.Chem., 280, 2005
1NJS
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BU of 1njs by Molmil
human GAR Tfase in complex with hydrolyzed form of 10-trifluoroacetyl-5,10-dideaza-acyclic-5,6,7,8-tetrahydrofolic acid
Descriptor: N-{4-[(1R)-4-[(2R,4R,5S)-2,4-DIAMINO-6-OXOHEXAHYDROPYRIMIDIN-5-YL]-1-(2,2,2-TRIFLUORO-1,1-DIHYDROXYETHYL)BUTYL]BENZOYL}-D-GLUTAMIC ACID, PHOSPHATE ION, Phosphoribosylglycinamide formyltransferase
Authors:Zhang, Y, Desharnais, J, Marsilje, T.H, Li, C, Hedrick, M.P, Gooljarsingh, L.T, Tavassoli, A, Benkovic, S.J, Olson, A.J, Boger, D.L, Wilson, I.A.
Deposit date:2003-01-02
Release date:2003-06-10
Last modified:2023-08-16
Method:X-RAY DIFFRACTION (1.98 Å)
Cite:Rational Design, Synthesis, Evaluation, and Crystal Structure of a Potent Inhibitor of Human GAR Tfase: 10-(Trifluoroacetyl)-5,10-dideazaacyclic-5,6,7,8-tetrahydrofolic Acid
Biochemistry, 42, 2003
1G5X
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BU of 1g5x by Molmil
The Structure of Beta-Ketoacyl-[Acyl Carrier Protein] Synthase I
Descriptor: BETA-KETOACYL ACYL CARRIER PROTEIN SYNTHASE I
Authors:Zhang, Y.M, Rao, M.S, Heath, R.J, Price, A.C, Olson, A.J, Rock, C.O, White, S.W.
Deposit date:2000-11-02
Release date:2000-11-15
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.45 Å)
Cite:Identification and analysis of the acyl carrier protein (ACP) docking site on beta-ketoacyl-ACP synthase III.
J.Biol.Chem., 276, 2001
6FIV
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BU of 6fiv by Molmil
STRUCTURAL STUDIES OF HIV AND FIV PROTEASES COMPLEXED WITH AN EFFICIENT INHIBITOR OF FIV PR
Descriptor: RETROPEPSIN, SULFATE ION, benzyl [(1S,4S,7S,8R,9R,10S,13S,16S)-7,10-dibenzyl-8,9-dihydroxy-1,16-dimethyl-4,13-bis(1-methylethyl)-2,5,12,15,18-pentaoxo-20-phenyl-19-oxa-3,6,11,14,17-pentaazaicos-1-yl]carbamate
Authors:Li, M, Lee, T, Morris, G, Laco, G, Wong, C, Olson, A, Elder, J, Wlodawer, A, Gustchina, A.
Deposit date:1998-12-02
Release date:1998-12-09
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Structural studies of FIV and HIV-1 proteases complexed with an efficient inhibitor of FIV protease
Proteins, 38, 2000
5FIV
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STRUCTURAL STUDIES OF HIV AND FIV PROTEASES COMPLEXED WITH AN EFFICIENT INHIBITOR OF FIV PR
Descriptor: RETROPEPSIN, benzyl [(1S,4S,7S,8R,9R,10S,13S,16S)-7,10-dibenzyl-8,9-dihydroxy-1,16-dimethyl-4,13-bis(1-methylethyl)-2,5,12,15,18-pentaoxo-20-phenyl-19-oxa-3,6,11,14,17-pentaazaicos-1-yl]carbamate
Authors:Li, M, Lee, T, Morris, G, Laco, G, Wong, C, Olson, A, Elder, J, Wlodawer, A, Gustchina, A.
Deposit date:1998-12-02
Release date:1998-12-09
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Structural studies of FIV and HIV-1 proteases complexed with an efficient inhibitor of FIV protease
Proteins, 38, 2000
3TLH
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BU of 3tlh by Molmil
STRUCTURAL STUDIES OF HIV AND FIV PROTEASES COMPLEXED WITHAN EFFICIENT INHIBITOR OF FIV PR
Descriptor: PROTEIN (PROTEASE), benzyl [(1S,4S,7S,8R,9R,10S,13S,16S)-7,10-dibenzyl-8,9-dihydroxy-1,16-dimethyl-4,13-bis(1-methylethyl)-2,5,12,15,18-pentaoxo-20-phenyl-19-oxa-3,6,11,14,17-pentaazaicos-1-yl]carbamate
Authors:Li, M, Lee, T, Morris, G, Laco, G, Wong, C, Olson, A, Elder, J, Wlodawer, A, Gustchina, A.
Deposit date:1998-12-03
Release date:1998-12-09
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structural studies of FIV and HIV-1 proteases complexed with an efficient inhibitor of FIV protease
Proteins, 38, 2000
4TVG
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BU of 4tvg by Molmil
HIV Protease (PR) dimer in closed form with pepstatin in active site and fragment AK-2097 in the outside/top of flap
Descriptor: 3-(morpholin-4-ylmethyl)-1H-indole-6-carboxylic acid, GLYCEROL, HIV Protease, ...
Authors:Tiefenbrunn, T, Kislukhin, A, Finn, M.G, Stout, C.D.
Deposit date:2014-06-26
Release date:2014-09-24
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.18 Å)
Cite:Distinguishing Binders from False Positives by Free Energy Calculations: Fragment Screening Against the Flap Site of HIV Protease.
J.Phys.Chem.B, 119, 2015
4TVH
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HIV Protease (PR) dimer in closed form with TL-3 in active site and fragment AK-2097 in the outside/top of flap
Descriptor: 3-(morpholin-4-ylmethyl)-1H-indole-6-carboxylic acid, BETA-MERCAPTOETHANOL, Protease, ...
Authors:Tiefenbrunn, T, Kislukhin, A, Finn, M.G, Stout, C.D.
Deposit date:2014-06-26
Release date:2014-09-17
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.195 Å)
Cite:Distinguishing Binders from False Positives by Free Energy Calculations: Fragment Screening Against the Flap Site of HIV Protease.
J.Phys.Chem.B, 119, 2015
2TBV
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BU of 2tbv by Molmil
STRUCTURE OF TOMATO BUSHY STUNT VIRUS. V. COAT PROTEIN SEQUENCE DETERMINATION AND ITS STRUCTURAL IMPLICATIONS
Descriptor: CALCIUM ION, TOMATO BUSHY STUNT VIRUS
Authors:Harrison, S.C.
Deposit date:1984-06-22
Release date:1984-07-20
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Structure of tomato bushy stunt virus. V. Coat protein sequence determination and its structural implications
J.Mol.Biol., 177, 1984
1B11
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BU of 1b11 by Molmil
STRUCTURE OF FELINE IMMUNODEFICIENCY VIRUS PROTEASE COMPLEXED WITH TL-3-093
Descriptor: PROTEIN (Feline Immunodeficiency Virus PROTEASE), SULFATE ION, benzyl [(1S,4S,7S,8R,9R,10S,13S,16S)-7,10-dibenzyl-8,9-dihydroxy-1,16-dimethyl-4,13-bis(1-methylethyl)-2,5,12,15,18-pentaoxo-20-phenyl-19-oxa-3,6,11,14,17-pentaazaicos-1-yl]carbamate
Authors:Gustchina, A, Li, M, Wlodawer, A.
Deposit date:1998-11-25
Release date:1998-12-02
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Structural studies of FIV and HIV-1 proteases complexed with an efficient inhibitor of FIV protease
Proteins, 38, 2000
5KRS
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BU of 5krs by Molmil
HIV-1 Integrase Catalytic Core Domain in Complex with an Allosteric Inhibitor, 3-(1H-pyrrol-1-yl)-2-thiophenecarboxylic acid
Descriptor: 3-pyrrol-1-ylthiophene-2-carboxylic acid, DIMETHYL SULFOXIDE, Integrase
Authors:Patel, D, Bauman, J.D, Arnold, E.
Deposit date:2016-07-07
Release date:2016-09-28
Last modified:2022-03-23
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:A New Class of Allosteric HIV-1 Integrase Inhibitors Identified by Crystallographic Fragment Screening of the Catalytic Core Domain.
J.Biol.Chem., 291, 2016
5KRT
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BU of 5krt by Molmil
HIV-1 Integrase Catalytic Core Domain (CCD) in Complex with a Fragment-Derived Allosteric Inhibitor
Descriptor: 3-[2,5-bis(chloranyl)pyrrol-1-yl]thiophene-2-carboxylic acid, Integrase
Authors:Patel, D, Bauman, J.D, Arnold, E.
Deposit date:2016-07-07
Release date:2016-09-28
Last modified:2019-12-25
Method:X-RAY DIFFRACTION (1.651 Å)
Cite:A New Class of Allosteric HIV-1 Integrase Inhibitors Identified by Crystallographic Fragment Screening of the Catalytic Core Domain.
J.Biol.Chem., 291, 2016
4EJL
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Apo HIV Protease (PR) dimer in closed form with fragment 1F1-N in the outside/top of flap
Descriptor: DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, GLYCEROL, ...
Authors:Tiefenbrunn, T, Stout, C.D.
Deposit date:2012-04-06
Release date:2013-05-01
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.445 Å)
Cite:Small molecule regulation of protein conformation by binding in the Flap of HIV protease.
Acs Chem.Biol., 8, 2013

 

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