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PDB: 205 件
6O5A
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Crystal Structure of multi-drug resistant HIV-1 protease PR-S17 with a substrate analog p2-NC in P61
分子名称: GLYCEROL, HIV-1 protease, N-{(2S)-2-[(N-acetyl-L-threonyl-L-isoleucyl)amino]hexyl}-L-norleucyl-L-glutaminyl-N~5~-[amino(iminio)methyl]-L-ornithinamide
著者Wang, Y.-F, Agniswamy, J, Weber, I.T.
登録日2019-03-01
公開日2019-06-19
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.67 Å)
主引用文献Highly Drug-Resistant HIV-1 Protease Mutant PRS17 Shows Enhanced Binding to Substrate Analogues.
Acs Omega, 4, 2019
4MJW
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BU of 4mjw by Molmil
Crystal Structure of Choline Oxidase in Complex with the Reaction Product Glycine Betaine
分子名称: ACETATE ION, Choline oxidase, FLAVIN-ADENINE DINUCLEOTIDE, ...
著者Wang, Y.-F, Salvi, F, Gadda, G, Weber, I.T.
登録日2013-09-04
公開日2014-02-12
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Structure of choline oxidase in complex with the reaction product glycine betaine.
Acta Crystallogr.,Sect.D, 70, 2014
6OTG
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BU of 6otg by Molmil
HIV-1 protease triple mutants V32I, I47V, V82I with GRL-011-11A (a methylamine bis-Tetrahydrofuran P2-Ligand, sulfonamide isostere derivate)
分子名称: (3R,3aS,4R,6aR)-4-(methylamino)hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate, FORMIC ACID, GLYCEROL, ...
著者Wang, Y.-F, Pawar, S, Weber, I.T.
登録日2019-05-03
公開日2019-05-29
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Structural studies of antiviral inhibitor with HIV-1 protease bearing drug resistant substitutions of V32I, I47V and V82I.
Biochem.Biophys.Res.Commun., 514, 2019
4L13
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BU of 4l13 by Molmil
Crystal structure of Ligand Free EGFP-based Calcium Sensor CatchER
分子名称: ACETIC ACID, EGFP-based Calcium Sensor CatchER
著者Zhang, Y, Weber, I.T.
登録日2013-06-01
公開日2013-12-11
最終更新日2023-12-06
実験手法X-RAY DIFFRACTION (1.66 Å)
主引用文献Structural basis for a hand-like site in the calcium sensor CatchER with fast kinetics.
Acta Crystallogr.,Sect.D, 69, 2013
6O57
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Crystal Structure of multi-drug resistant HIV-1 protease PR-S17 with a substrate analog p2-NC in P41
分子名称: FORMIC ACID, HIV-1 protease, N-{(2S)-2-[(N-acetyl-L-threonyl-L-isoleucyl)amino]hexyl}-L-norleucyl-L-glutaminyl-N~5~-[amino(iminio)methyl]-L-ornithinamide
著者Wang, Y.-F, Agniswamy, J, Weber, I.T.
登録日2019-03-01
公開日2019-06-19
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.71 Å)
主引用文献Highly Drug-Resistant HIV-1 Protease Mutant PRS17 Shows Enhanced Binding to Substrate Analogues.
Acs Omega, 4, 2019
6PRF
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HIV-1 Protease multiple drug resistant clinical isolate mutant PR20 with GRL-14213A
分子名称: (3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl [(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate, Protease, YTTRIUM ION
著者Kneller, D.W, Agniswamy, J, Weber, I.T.
登録日2019-07-10
公開日2019-09-18
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.21 Å)
主引用文献Potent antiviral HIV-1 protease inhibitor combats highly drug resistant mutant PR20.
Biochem.Biophys.Res.Commun., 519, 2019
6O48
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Wild-type HIV-1 protease in complex with a substrate analog CA-p2
分子名称: CHLORIDE ION, FORMIC ACID, GLYCEROL, ...
著者Wang, Y.-F, Liu, F, Weber, I.T.
登録日2019-02-28
公開日2019-06-19
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.46 Å)
主引用文献Highly Drug-Resistant HIV-1 Protease Mutant PRS17 Shows Enhanced Binding to Substrate Analogues.
Acs Omega, 4, 2019
6P9B
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HIV-1 Protease multiple drug resistant mutant PRS5B with Amprenavir
分子名称: HIV-1 protease, PHOSPHATE ION, {3-[(4-AMINO-BENZENESULFONYL)-ISOBUTYL-AMINO]-1-BENZYL-2-HYDROXY-PROPYL}-CARBAMIC ACID TETRAHYDRO-FURAN-3-YL ESTER
著者Kneller, D.W, Agniswamy, J, Weber, I.T.
登録日2019-06-10
公開日2020-04-15
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.75 Å)
主引用文献Highly drug-resistant HIV-1 protease reveals decreased intra-subunit interactions due to clusters of mutations.
Febs J., 287, 2020
4NPU
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Crystal Structure of HIV-1 Protease Multiple Mutant P51
分子名称: Protease
著者Zhang, Y, Weber, I.T.
登録日2013-11-22
公開日2014-10-08
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Structures of darunavir-resistant HIV-1 protease mutant reveal atypical binding of darunavir to wide open flaps.
Acs Chem.Biol., 9, 2014
6P9A
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BU of 6p9a by Molmil
HIV-1 Protease multiple mutant PRS5B with Darunavir
分子名称: (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, HIV-1 Protease, PHOSPHATE ION
著者Kneller, D.W, Agniswamy, J, Weber, I.T.
登録日2019-06-10
公開日2020-04-15
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.66 Å)
主引用文献Highly drug-resistant HIV-1 protease reveals decreased intra-subunit interactions due to clusters of mutations.
Febs J., 287, 2020
4NPT
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BU of 4npt by Molmil
Crystal Structure of HIV-1 Protease Multiple Mutant P51 Complexed with Darunavir
分子名称: (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, GLYCEROL, Protease
著者Zhang, Y, Weber, I.T.
登録日2013-11-22
公開日2014-10-08
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.66 Å)
主引用文献Structures of darunavir-resistant HIV-1 protease mutant reveal atypical binding of darunavir to wide open flaps.
Acs Chem.Biol., 9, 2014
2Z4O
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BU of 2z4o by Molmil
Wild Type HIV-1 Protease with potent Antiviral inhibitor GRL-98065
分子名称: (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(2S,3R)-3-HYDROXY-4-(N-ISOBUTYLBENZO[D][1,3]DIOXOLE-5-SULFONAMIDO)-1-PHENYLBUTAN-2-YLCARBAMATE, ACETATE ION, CHLORIDE ION, ...
著者Wang, Y.F, Tie, Y, Boross, P.I, Tozser, J, Ghosh, A.K, Harrison, R.W, Weber, I.T.
登録日2007-06-20
公開日2008-04-22
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Potent new antiviral compound shows similar inhibition and structural interactions with drug resistant mutants and wild type HIV-1 protease.
J.Med.Chem., 50, 2007
1D77
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BU of 1d77 by Molmil
CRYSTAL STRUCTURE OF A B-DNA DODECAMER CONTAINING INOSINE, D(CGCIAATTCGCG), AT 2.4 ANGSTROMS RESOLUTION AND ITS COMPARISON WITH OTHER B-DNA DODECAMERS
分子名称: DNA (5'-D(*CP*GP*CP*IP*AP*AP*TP*TP*CP*GP*CP*G)-3')
著者Xuan, J.C, Weber, I.T.
登録日1992-05-30
公開日1993-07-15
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Crystal structure of a B-DNA dodecamer containing inosine, d(CGCIAATTCGCG), at 2.4 A resolution and its comparison with other B-DNA dodecamers.
Nucleic Acids Res., 20, 1992
1D53
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BU of 1d53 by Molmil
CRYSTAL STRUCTURE AT 1.5 ANGSTROMS RESOLUTION OF D(CGCICICG), AN OCTANUCLEOTIDE CONTAINING INOSINE, AND ITS COMPARISON WITH D(CGCG) AND D(CGCGCG) STRUCTURES
分子名称: DNA (5'-D(*CP*GP*CP*G)-3'), DNA (5'-D(*CP*GP*CP*IP*CP*IP*CP*G)-3')
著者Kumar, V.D, Harrison, R.W, Andrews, L.C, Weber, I.T.
登録日1992-11-05
公開日1993-04-13
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Crystal structure at 1.5-A resolution of d(CGCICICG), an octanucleotide containing inosine, and its comparison with d(CGCG) and d(CGCGCG) structures.
Biochemistry, 31, 1992
6U7O
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HIV-1 wild type protease with GRL-00819A, with phenyl-boronic-acid as P2'-ligand and with a 6-5-5-ring fused crown-like tetrahydropyranofuran as the P2-ligand
分子名称: CHLORIDE ION, FORMIC ACID, GLYCEROL, ...
著者Wang, Y.-F, Kneller, D.W, Weber, I.T.
登録日2019-09-03
公開日2019-10-09
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.33 Å)
主引用文献Potent HIV-1 Protease Inhibitors Containing Carboxylic and Boronic Acids: Effect on Enzyme Inhibition and Antiviral Activity and Protein-Ligand X-ray Structural Studies.
Chemmedchem, 14, 2019
6U7P
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BU of 6u7p by Molmil
HIV-1 wild type protease with GRL-03119A, with phenyl-boronic-acid as P2'-ligand and with a hexahydro-4H-furo-pyran as the P2-ligand
分子名称: CHLORIDE ION, FORMIC ACID, GLYCEROL, ...
著者Wang, Y.-F, Kneller, D.W, Weber, I.T.
登録日2019-09-03
公開日2019-10-09
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.13 Å)
主引用文献Potent HIV-1 Protease Inhibitors Containing Carboxylic and Boronic Acids: Effect on Enzyme Inhibition and Antiviral Activity and Protein-Ligand X-ray Structural Studies.
Chemmedchem, 14, 2019
3JVY
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BU of 3jvy by Molmil
HIV-1 Protease Mutant G86A with DARUNAVIR
分子名称: (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, CHLORIDE ION, Gag-Pol polyprotein, ...
著者Tie, Y, Weber, I.T.
登録日2009-09-17
公開日2009-12-08
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Highly conserved glycine 86 and arginine 87 residues contribute differently to the structure and activity of the mature HIV-1 protease
Proteins, 78, 2009
1DAZ
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BU of 1daz by Molmil
Structural and kinetic analysis of drug resistant mutants of HIV-1 protease
分子名称: HIV-1 PROTEASE (RETROPEPSIN), N-[(2R)-2-({N~5~-[amino(iminio)methyl]-L-ornithyl-L-valyl}amino)-4-methylpentyl]-L-phenylalanyl-L-alpha-glutamyl-L-alanyl-L-norleucinamide
著者Mahalingam, B, Louis, J.M, Reed, C.C, Adomat, J.M, Krouse, J, Wang, Y.F, Harrison, R.W, Weber, I.T.
登録日1999-11-01
公開日2000-05-03
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献Structural and kinetic analysis of drug resistant mutants of HIV-1 protease.
Eur.J.Biochem., 263, 1999
1DW6
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Structural and kinetic analysis of drug resistant mutants of HIV-1 protease
分子名称: HIV-1 PROTEASE, N-[(2R)-2-({N~5~-[amino(iminio)methyl]-L-ornithyl-L-valyl}amino)-4-methylpentyl]-L-phenylalanyl-L-alpha-glutamyl-L-alanyl-L-norleucinamide
著者Mahalingam, B, Louis, J.M, Reed, C.C, Adomat, J.M, Krouse, J, Wang, Y.F, Harrison, R.W, Weber, I.T.
登録日2000-01-24
公開日2000-07-26
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (1.88 Å)
主引用文献Structural and kinetic analysis of drug resistant mutants of HIV-1 protease.
Eur.J.Biochem., 263, 1999
3B7V
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HIV-1 protease complexed with gem-diol-amine tetrahedral intermediate NLLTQI
分子名称: CHLORIDE ION, GLYCEROL, Protease, ...
著者Kovalevsky, A.Y, Chumanevich, A.A, Weber, I.T.
登録日2007-10-31
公開日2007-12-18
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (1.46 Å)
主引用文献Caught in the Act: The 1.5 A Resolution Crystal Structures of the HIV-1 Protease and the I54V Mutant Reveal a Tetrahedral Reaction Intermediate.
Biochemistry, 46, 2007
3JVW
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BU of 3jvw by Molmil
HIV-1 Protease Mutant G86A with symmetric inhibitor DMP323
分子名称: Gag-Pol polyprotein, [4-R-(-4-ALPHA,5-ALPHA,6-BETA,7-BETA)]-HEXAHYDRO-5,6-BIS(HYDROXY)-[1,3-BIS([4-HYDROXYMETHYL-PHENYL]METHYL)-4,7-BIS(PHEN YLMETHYL)]-2H-1,3-DIAZEPINONE
著者Tie, Y, Weber, I.T.
登録日2009-09-17
公開日2009-12-08
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Highly conserved glycine 86 and arginine 87 residues contribute differently to the structure and activity of the mature HIV-1 protease
Proteins, 78, 2009
3JW2
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HIV-1 Protease Mutant G86S with DARUNAVIR
分子名称: (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, CHLORIDE ION, Gag-Pol polyprotein, ...
著者Tie, Y, Weber, I.T.
登録日2009-09-17
公開日2009-12-08
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Highly conserved glycine 86 and arginine 87 residues contribute differently to the structure and activity of the mature HIV-1 protease
Proteins, 78, 2009
6VOD
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HIV-1 wild type protease with GRL-052-16A, a tricyclic cyclohexane fused tetrahydrofuranofuran (CHf-THF) derivative as the P2 ligand
分子名称: (1R,3aS,5R,6S,7aR)-octahydro-1,6-epoxy-2-benzofuran-5-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate, CHLORIDE ION, FORMIC ACID, ...
著者Wang, Y.-F, Agniswamy, J, Weber, I.T.
登録日2020-01-30
公開日2020-05-13
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.25 Å)
主引用文献Structure-Based Design of Highly Potent HIV-1 Protease Inhibitors Containing New Tricyclic Ring P2-Ligands: Design, Synthesis, Biological, and X-ray Structural Studies.
J.Med.Chem., 63, 2020
3B80
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HIV-1 protease mutant I54V complexed with gem-diol-amine intermediate NLLTQI
分子名称: CHLORIDE ION, Protease, SODIUM ION, ...
著者Chumanevich, A.A, Kovalevsky, A.Y, Weber, I.T.
登録日2007-10-31
公開日2007-12-18
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Caught in the Act: The 1.5 A Resolution Crystal Structures of the HIV-1 Protease and the I54V Mutant Reveal a Tetrahedral Reaction Intermediate.
Biochemistry, 46, 2007
6VOE
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HIV-1 wild type protease with GRL-019-17A, a tricyclic cyclohexane fused tetrahydrofuranofuran (CHf-THF) derivative as the P2 ligand and a aminobenzothiazole(Abt)-based P2'-ligand
分子名称: (1S,3aR,5S,6R,7aS)-octahydro-1,6-epoxy-2-benzofuran-5-yl {(2S,3R)-3-hydroxy-4-[(2-methylpropyl)({2-[(propan-2-yl)amino]-1,3-benzoxazol-6-yl}sulfonyl)amino]-1-phenylbutan-2-yl}carbamate, ACETATE ION, CHLORIDE ION, ...
著者Wang, Y.-F, Agniswamy, J, Weber, I.T.
登録日2020-01-30
公開日2020-05-13
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.3 Å)
主引用文献Structure-Based Design of Highly Potent HIV-1 Protease Inhibitors Containing New Tricyclic Ring P2-Ligands: Design, Synthesis, Biological, and X-ray Structural Studies.
J.Med.Chem., 63, 2020

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