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PDB: 490 件
7XJ4
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Crystal structure of engineered HIV-1 Reverse Transcriptase RNase H domain complexed with nitrofuran methoxy(methoxycarbonyl)phenyl ester
分子名称: MANGANESE (II) ION, Reverse Transcriptase RNase H domain, S-[5-[(E)-2-phenylethenyl]-1,3,4-oxadiazol-2-yl] 5-nitrothiophene-2-carbothioate, ...
著者Lu, H, Komukai, Y, Usami, K, Guo, Y, Qiao, X, Nukaga, M, Hoshino, T.
登録日2022-04-15
公開日2022-04-27
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Computational and Crystallographic Analysis of Binding Structures of Inhibitory Compounds for HIV-1 RNase H Activity.
J.Chem.Inf.Model., 62, 2022
1HVH
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BU of 1hvh by Molmil
NONPEPTIDE CYCLIC CYANOGUANIDINES AS HIV PROTEASE INHIBITORS
分子名称: HIV-1 PROTEASE, {[4-R(-4-ALPHA,5-ALPHA,6-BETA,7-BETA)]-HEXAHYDRO-5,6-BIS(HYDROXY)-1,3-BIS(4-HYDROXYMETHYL)METHYL]-4,7-BIS(PHENYLMETHYL) -2H-1,3-DIAZEPIN-2-YLIDENE]CYANAMIDE}
著者Chang, C.-H.
登録日1997-12-13
公開日1998-12-30
最終更新日2024-05-22
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Nonpeptide cyclic cyanoguanidines as HIV-1 protease inhibitors: synthesis, structure-activity relationships, and X-ray crystal structure studies.
J.Med.Chem., 41, 1998
1SP5
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BU of 1sp5 by Molmil
Crystal structure of HIV-1 protease complexed with a product of autoproteolysis
分子名称: 5-mer peptide from Protease, BETA-MERCAPTOETHANOL, CHLORIDE ION, ...
著者Vondrackova, E, Hasek, J, Jaskolski, M, Rezacova, P, Dohnalek, J, Skalova, T, Petrokova, H, Duskova, J, Brynda, J, Sedlacek, J.
登録日2004-03-16
公開日2005-07-19
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Product of enzymatic self-cleavage bound in the active site of HIV protease
To be Published
3GGU
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BU of 3ggu by Molmil
HIV PR drug resistant patient's variant in complex 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, Protease
著者Saskova, K.G, Brynda, J, Rezacova, P.
登録日2009-03-02
公開日2009-08-11
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Molecular characterization of clinical isolates of human immunodeficiency virus resistant to the protease inhibitor darunavir.
J.Virol., 83, 2009
3KDD
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BU of 3kdd by Molmil
Crystal Structure of HIV-1 Protease (Q7K, L33I, L63I) in Complex with KNI-10265
分子名称: (4R)-3-[(2S,3S)-3-{[(2,6-difluorophenoxy)acetyl]amino}-2-hydroxy-4-phenylbutanoyl]-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H- inden-1-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide, GLYCEROL, Protease
著者Chufan, E.E, Kawasaki, Y, Freire, E, Amzel, L.M.
登録日2009-10-22
公開日2010-03-02
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献How much binding affinity can be gained by filling a cavity?
Chem.Biol.Drug Des., 75, 2010
1QBU
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HIV-1 PROTEASE INHIBITORS WIIH LOW NANOMOLAR POTENCY
分子名称: HIV-1 PROTEASE, [4R--(1ALPHA,5ALPHA,7BETA)]-3-[(CYCLOPROPHYLMETHYL)HEXAHYDRO-5,6-DIHYDROXY-2-OXO-4,7-BIS(PHENYLMETHYL)-1H-1,3-DIAZEPIN] METHYL-2-THIAZOLYLBENZAMIDE
著者Ala, P, Chang, C.-H.
登録日1997-04-25
公開日1997-10-15
最終更新日2024-02-14
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Cyclic urea amides: HIV-1 protease inhibitors with low nanomolar potency against both wild type and protease inhibitor resistant mutants of HIV.
J.Med.Chem., 40, 1997
3AO2
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BU of 3ao2 by Molmil
Fragment-based approach to the design of ligands targeting a novel site on HIV-1 integrase
分子名称: (2S,3S)-1,4-DIMERCAPTOBUTANE-2,3-DIOL, 2,3-DIHYDROXY-1,4-DITHIOBUTANE, 3-(7-bromo-1,3-benzodioxol-5-yl)-1-methyl-1H-pyrazol-5-amine, ...
著者Wielens, J, Chalmers, D.K, Headey, S.J, Parker, M.W, Scanlon, M.J.
登録日2010-09-20
公開日2011-03-16
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Fragment-based design of ligands targeting a novel site on the integrase enzyme of human immunodeficiency virus 1
Chemmedchem, 6, 2011
2O4P
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BU of 2o4p by Molmil
Crystal Structure of HIV-1 Protease (Q7K) in Complex with Tipranavir
分子名称: GLYCEROL, N-(3-{(1R)-1-[(6R)-4-HYDROXY-2-OXO-6-PHENETHYL-6-PROPYL-5,6-DIHYDRO-2H-PYRAN-3-YL]PROPYL}PHENYL)-5-(TRIFLUOROMETHYL)-2-PYRIDINESULFONAMIDE, protease
著者Kang, L.W, Armstrong, A.A, Muzammil, S, Jakalian, A, Bonneau, P.R, Schmelmer, V, Freire, E, Amzel, L.M.
登録日2006-12-04
公開日2006-12-12
最終更新日2023-12-27
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Unique thermodynamic response of tipranavir to human immunodeficiency virus type 1 protease drug resistance mutations.
J.Virol., 81, 2007
1HVL
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BU of 1hvl by Molmil
INFLUENCE OF STEREOCHEMISTRY ON ACTIVITY AND BINDING MODES FOR C2 SYMMETRY-BASED DIOL INHIBITORS OF HIV-1 PROTEASE
分子名称: HIV-1 PROTEASE, N-{1-BENZYL-(2R,3R)-2,3-DIHYDROXY-4-[3-METHYL-2-(3-METHYL-3-PYRIDIN-2-YLMETHYL-UREIDO)-BUTYRYLAMINO]-5-PHENYL-PENTYL}-3-METHYL-2-(3-METHYL-3-PYRIDIN-2-YLMETHYL-UREIDO)-BUTYRAMIDE
著者Bhat, T.N, Hosur, M.V, Baldwin, E.T, Erickson, J.W.
登録日1994-01-26
公開日1994-04-30
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Influence of Stereochemistry on Activity and Binding Modes for C2 Symmetry-Based Diol Inhibitors of HIV-1 Protease
J.Am.Chem.Soc., 116, 1994
3BGC
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BU of 3bgc by Molmil
HIV-1 protease in complex with a benzyl decorated oligoamine
分子名称: CHLORIDE ION, N,N'-(iminodiethane-2,1-diyl)bis(4-amino-N-benzylbenzenesulfonamide), Protease
著者Boettcher, J, Blum, A, Sammet, B, Heine, A, Diederich, W.E, Klebe, G.
登録日2007-11-26
公開日2008-09-02
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Achiral oligoamines as versatile tool for the development of aspartic protease inhibitors
Bioorg.Med.Chem., 16, 2008
3KT5
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BU of 3kt5 by Molmil
Crystal Structure of N88S mutant HIV-1 Protease
分子名称: Protease
著者Bihani, S.C, Das, A, Prashar, V, Ferrer, J.L, Hosur, M.V.
登録日2009-11-24
公開日2010-02-16
最終更新日2024-05-29
実験手法X-RAY DIFFRACTION (1.801 Å)
主引用文献Resistance mechanism revealed by crystal structures of unliganded nelfinavir-resistant HIV-1 protease non-active site mutants N88D and N88S.
Biochem.Biophys.Res.Commun., 389, 2009
5HRP
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BU of 5hrp by Molmil
HIV Integrase Catalytic Domain containing F185K + A124T mutations complexed with GSK0002
分子名称: (2S)-tert-butoxy[1-(3,4-difluorobenzyl)-6-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]acetic acid, 1,2-ETHANEDIOL, CACODYLATE ION, ...
著者Nolte, R.T.
登録日2016-01-24
公開日2016-12-14
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.81 Å)
主引用文献Structural Basis for Inhibitor-Induced Aggregation of HIV Integrase.
PLoS Biol., 14, 2016
7M9I
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HIV-1 Protease (I84V) in Complex with LR2-26
分子名称: (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-4-[({4-[(1R)-1,2-dihydroxyethyl]phenyl}sulfonyl)(2-ethylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl}carbamate, Protease, SULFATE ION
著者Lockbaum, G.J, Schiffer, C.A.
登録日2021-03-31
公開日2022-04-27
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.817 Å)
主引用文献HIV-1 Protease (I84V) in Complex with LR2-26
To Be Published
7M9P
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HIV-1 Protease (I84V) in Complex with LR3-55
分子名称: Protease, SULFATE ION, diethyl ({4-[(2S,3R)-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxy-4-({4-[(1S)-1-hydroxyethyl]benzene-1-sulfonyl}[(2S)-2-methylbutyl]amino)butyl]phenoxy}methyl)phosphonate
著者Lockbaum, G.J, Schiffer, C.A.
登録日2021-03-31
公開日2022-04-20
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.819 Å)
主引用文献HIV-1 Protease in Complex with ligands
To Be Published
7M9N
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HIV-1 Protease (I84V) in Complex with LR3-68
分子名称: Protease, SULFATE ION, diethyl [(4-{(2S,3R)-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxy-4-[{4-[(1S)-1-hydroxyethyl]benzene-1-sulfonyl}(2-methylpropyl)amino]butyl}phenoxy)methyl]phosphonate
著者Lockbaum, G.J, Schiffer, C.A.
登録日2021-03-31
公開日2022-04-20
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.82 Å)
主引用文献HIV-1 Protease in Complex with ligands
To Be Published
3BC4
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BU of 3bc4 by Molmil
I84V HIV-1 protease in complex with a pyrrolidine diester
分子名称: 2-aminoethyl naphthalen-1-ylacetate, DIMETHYL SULFOXIDE, protease
著者Boettcher, J, Blum, A, Heine, A, Diederich, W.E, Klebe, G.
登録日2007-11-12
公開日2008-09-02
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (1.82 Å)
主引用文献Targeting the open-flap conformation of HIV-1 protease with pyrrolidine-based inhibitors
Chemmedchem, 3, 2008
7M9Z
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HIV-1 Protease (I84V) in Complex with TMC-126
分子名称: (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL [(1S,2R)-1-BENZYL-2-HYDROXY-3-{ISOBUTYL[(4-METHOXYPHENYL)SULFONYL]AMINO}PROPYL]CARBAMATE, Protease, SULFATE ION
著者Lockbaum, G.J, Schiffer, C.A.
登録日2021-03-31
公開日2022-04-27
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.828 Å)
主引用文献HIV-1 Protease (I84V) in Complex with TMC-126
To Be Published
1IIQ
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CRYSTAL STRUCTURE OF HIV-1 PROTEASE COMPLEXED WITH A HYDROXYETHYLAMINE PEPTIDOMIMETIC INHIBITOR
分子名称: GLYCEROL, N-{(2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-4-phenylbutyl}-L-phenylalanyl-L-glutaminyl-L-phenylalaninamide, PROTEASE RETROPEPSIN
著者Dohnalek, J, Hasek, J, Duskova, J, Petrokova, H, Hradilek, M, Soucek, M, Konvalinka, J, Brynda, J, Sedlacek, J, Fabry, M.
登録日2001-04-24
公開日2002-04-12
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (1.83 Å)
主引用文献Hydroxyethylamine isostere of an HIV-1 protease inhibitor prefers its amine to the hydroxy group in binding to catalytic aspartates. A synchrotron study of HIV-1 protease in complex with a peptidomimetic inhibitor.
J.Med.Chem., 45, 2002
7M9X
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HIV-1 Protease (I84V) in Complex with NR02-79
分子名称: (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{(2-ethylbutyl)[(1S)-1-hydroxy-2,3-dihydro-1H-indene-5-sulfonyl]amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate, Protease, SULFATE ION
著者Lockbaum, G.J, Schiffer, C.A.
登録日2021-03-31
公開日2022-08-31
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.831 Å)
主引用文献HIV-1 Protease (I84V) in Complex with NR02-79
To Be Published
7M9K
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HIV-1 Protease WT (NL4-3) in Complex with LR3-48
分子名称: Protease, SULFATE ION, diethyl [(4-{(2S,3R)-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxy-4-[{4-[(1R)-1-hydroxyethyl]benzene-1-sulfonyl}(2-methylpropyl)amino]butyl}phenoxy)methyl]phosphonate
著者Lockbaum, G.J, Schiffer, C.A.
登録日2021-03-31
公開日2022-04-20
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.838 Å)
主引用文献HIV-1 Protease in Complex with ligands
To Be Published
5TC2
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BU of 5tc2 by Molmil
C-terminal domain of HIV-1 integrase, crystal structure
分子名称: GLYCEROL, integrase
著者Tsirkone, V.G, Strelkov, S.V.
登録日2016-09-14
公開日2018-04-04
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.84 Å)
主引用文献Interaction of TRN-SR2 with HIV Integrase
To Be Published
7MA1
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BU of 7ma1 by Molmil
HIV-1 Protease (I84V) in Complex with 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, Protease, SULFATE ION
著者Lockbaum, G.J, Schiffer, C.A.
登録日2021-03-31
公開日2022-04-27
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.848 Å)
主引用文献HIV-1 Protease (I84V) in Complex with GRL-98065
To Be Published
2PYN
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BU of 2pyn by Molmil
HIV-1 PR mutant in complex with nelfinavir
分子名称: 2-[2-HYDROXY-3-(3-HYDROXY-2-METHYL-BENZOYLAMINO)-4-PHENYL SULFANYL-BUTYL]-DECAHYDRO-ISOQUINOLINE-3-CARBOXYLIC ACID TERT-BUTYLAMIDE, PROTEASE RETROPEPSIN
著者Rezacova, P, Kozisek, M, Saskova, K, Brynda, J, Konvalinka, J.
登録日2007-05-16
公開日2008-02-26
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献Molecular analysis of the HIV-1 resistance development: enzymatic activities, crystal structures, and thermodynamics of nelfinavir-resistant HIV protease mutants
J.Mol.Biol., 374, 2007
4Q1W
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Mutations Outside the Active Site of HIV-1 Protease Alter Enzyme Structure and Dynamic Ensemble of the Active Site to Confer Drug Resistance
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, ACETATE ION, ASPARTYL PROTEASE, ...
著者Ragland, D.A, Nalam, M.N.L, Cao, H, Nalivaika, E.A, Cai, Y, Kurt-Yilmaz, N, Schiffer, C.A.
登録日2014-04-04
公開日2015-02-18
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献Drug resistance conferred by mutations outside the active site through alterations in the dynamic and structural ensemble of HIV-1 protease.
J.Am.Chem.Soc., 136, 2014
7M9J
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HIV-1 Protease WT (NL4-3) in Complex with LR3-68
分子名称: Protease, SULFATE ION, diethyl [(4-{(2S,3R)-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxy-4-[{4-[(1S)-1-hydroxyethyl]benzene-1-sulfonyl}(2-methylpropyl)amino]butyl}phenoxy)methyl]phosphonate
著者Lockbaum, G.J, Schiffer, C.A.
登録日2021-03-31
公開日2022-04-27
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.859 Å)
主引用文献HIV-1 Protease in Complex with ligands
To Be Published

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