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PDB: 290 件
7MAC
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HIV-1 Protease (I84V) in Complex with PD4 (LR4-23)
分子名称: Protease, diethyl [(4-{(2S,3R)-4-{[(2H-1,3-benzodioxol-5-yl)sulfonyl](2-methylpropyl)amino}-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxybutyl}phenoxy)methyl]phosphonate
著者Lockbaum, G.J, Schiffer, C.A.
登録日2021-03-31
公開日2022-04-06
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献HIV-1 Protease (I84V) in Complex with PD4 (LR4-23)
To Be Published
7MAR
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BU of 7mar by Molmil
Drug Resistant HIV-1 Protease (L10F, M46I, I47V, I50V, F53L, L63P, I72V, G73S, V82I, I85V) in Complex with DRV
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Lockbaum, G.J, Schiffer, C.A.
登録日2021-03-31
公開日2022-11-09
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Drug Resistant HIV-1 Protease (L10F, M46I, I47V, I50V, F53L, L63P, I72V, G73S, V82I, I85V) in Complex with DRV
To Be Published
1K2B
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Combining Mutations in HIV-1 Protease to Understand Mechanisms of Resistance
分子名称: N-[(2R)-2-({N~5~-[amino(iminio)methyl]-L-ornithyl-L-valyl}amino)-4-methylpentyl]-L-phenylalanyl-L-alpha-glutamyl-L-alanyl-L-norleucinamide, PROTEASE RETROPEPSIN
著者Mahalingam, B, Boross, P, Wang, Y.-F, Louis, J.M, Fischer, C, Tozser, J, W Harrison, R, Weber, I.T.
登録日2001-09-26
公開日2002-07-10
最終更新日2023-08-16
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Combining mutations in HIV-1 protease to understand mechanisms of resistance.
Proteins, 48, 2002
3I8W
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Crystal structure of a metallacarborane inhibitor bound to HIV protease
分子名称: CHLORIDE ION, COBALT BIS(1,2-DICARBOLLIDE), GLYCEROL, ...
著者Rezacova, P.
登録日2009-07-10
公開日2009-12-01
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Design of HIV Protease Inhibitors Based on Inorganic Polyhedral Metallacarboranes
J.Med.Chem., 52, 2009
1DIF
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BU of 1dif by Molmil
HIV-1 PROTEASE IN COMPLEX WITH A DIFLUOROKETONE CONTAINING INHIBITOR A79285
分子名称: BETA-MERCAPTOETHANOL, HIV-1 PROTEASE, N-{1-BENZYL-2,2-DIFLUORO-3,3-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Silva, A.M, Cachau, R.E, Sham, H.L, Erickson, J.W.
登録日1995-10-09
公開日1996-03-08
最終更新日2024-06-05
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Inhibition and catalytic mechanism of HIV-1 aspartic protease.
J.Mol.Biol., 255, 1996
1FFI
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STRUCTURAL IMPLICATIONS OF DRUG RESISTANT MUTANTS OF HIV-1 PROTEASE: HIGH RESOLUTION CRYSTAL STRUCTURES OF THE MUTANT PROTEASE/SUBSTRATE ANALOG COMPLEXES
分子名称: N-{(2S)-2-[(N-acetyl-L-threonyl-L-isoleucyl)amino]hexyl}-L-norleucyl-L-glutaminyl-N~5~-[amino(iminio)methyl]-L-ornithinamide, PROTEASE RETROPEPSIN
著者Mahalingam, B, Louis, J.M, Harrison, R.W, Weber, I.T.
登録日2000-07-25
公開日2001-06-01
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Structural implications of drug-resistant mutants of HIV-1 protease: high-resolution crystal structures of the mutant protease/substrate analogue complexes.
Proteins, 43, 2001
3NLS
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Crystal Structure of HIV-1 Protease in Complex with KNI-10772
分子名称: (4R)-3-[(2R,3S)-3-{[(2,6-dimethylphenoxy)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, DIMETHYL SULFOXIDE, GLYCEROL, ...
著者Gabelli, S.B, Kawasaki, Y, Freire, E, Amzel, L.M.
登録日2010-06-21
公開日2011-09-07
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Crystal Structure of HIV-1 Protease in Complex with KNI-10772
To be Published
1XL5
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HIV-1 Protease in complex with amidhyroxysulfone
分子名称: CHLORIDE ION, N-{(1S)-1-(3-BROMOBENZYL)-4-[(4-BROMOPHENYL)SULFONYL]-6-METHYL-2-OXOHEPTYL}-2-(2,6-DIMETHYLPHENOXY)ACETAMIDE, PROTEASE RETROPEPSIN
著者Boettcher, J, Specker, E, Heine, A, Klebe, G.
登録日2004-09-30
公開日2005-06-07
最終更新日2023-08-23
実験手法X-RAY DIFFRACTION (1.73 Å)
主引用文献An Old Target Revisited: Two New Privileged Skeletons and an Unexpected Binding Mode For HIV-Protease Inhibitors
Angew.Chem.Int.Ed.Engl., 44, 2005
3QRM
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HIV-1 protease (mutant Q7K L33I L63I) in complex with a three-armed pyrrolidine-based inhibitor
分子名称: 4-{[4-(trifluoromethyl)benzyl][(3S,4S)-4-{[4-(trifluoromethyl)benzyl]amino}pyrrolidin-3-yl]sulfamoyl}benzamide, CHLORIDE ION, DITHIANE DIOL, ...
著者Lindemann, I, Heine, A, Klebe, G.
登録日2011-02-18
公開日2012-02-22
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (1.731 Å)
主引用文献Design of a series of novel three-armed pyrrolidine-based inhibitors for HIV-1 protease
To be Published
7MAE
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HIV-1 Protease (I84V) in Complex with PU1 (LR3-46)
分子名称: Protease, SULFATE ION, diethyl [(4-{(2S,3R)-4-{[(4-aminophenyl)sulfonyl][(2S)-2-methylbutyl]amino}-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxybutyl}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 (1.735 Å)
主引用文献HIV-1 Protease in Complex with ligands
To Be Published
6P9B
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BU of 6p9b by Molmil
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
5E5K
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BU of 5e5k by Molmil
Joint X-ray/neutron structure of HIV-1 protease triple mutant (V32I,I47V,V82I) with darunavir at pH 4.3
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
著者Kovalevsky, A.Y, Das, A.
登録日2015-10-08
公開日2016-05-04
最終更新日2024-03-06
実験手法NEUTRON DIFFRACTION (1.75 Å), X-RAY DIFFRACTION
主引用文献Long-Range Electrostatics-Induced Two-Proton Transfer Captured by Neutron Crystallography in an Enzyme Catalytic Site.
Angew.Chem.Int.Ed.Engl., 55, 2016
3BHE
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HIV-1 protease in complex with a three armed pyrrolidine derivative
分子名称: N-({(3R,4R)-4-[(benzyloxy)methyl]pyrrolidin-3-yl}methyl)-N-(2-methylpropyl)benzenesulfonamide, Protease
著者Boettcher, J, Blum, A, Heine, A, Diederich, W.E, Klebe, G.
登録日2007-11-28
公開日2008-12-09
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (1.75 Å)
主引用文献HIV-1 protease in complex with a three armed pyrrolidine derivative
To be Published
7M9L
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BU of 7m9l by Molmil
HIV-1 Protease WT (NL4-3) in Complex with LR4-15
分子名称: Protease, SULFATE ION, diethyl [(4-{(2S,3R)-4-[(2-ethylbutyl){4-[(1S)-1-hydroxyethyl]benzene-1-sulfonyl}amino]-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxybutyl}phenoxy)methyl]phosphonate
著者Lockbaum, G.J, Schiffer, C.A.
登録日2021-03-31
公開日2022-04-06
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.752 Å)
主引用文献HIV-1 Protease WT (NL4-3) in Complex with LR4-15
To Be Published
1FEJ
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BU of 1fej by Molmil
STRUCTURAL IMPLICATIONS OF DRUG RESISTANT MUTANTS OF HIV-1 PROTEASE: HIGH RESOLUTION CRYSTAL STRUCTURES OF THE MUTANT PROTEASE/SUBSTRATE ANALOG COMPLEXES
分子名称: N-{(2S)-2-[(N-acetyl-L-threonyl-L-isoleucyl)amino]hexyl}-L-norleucyl-L-glutaminyl-N~5~-[amino(iminio)methyl]-L-ornithinamide, PROTEASE RETROPEPSIN
著者Mahalingam, B, Louis, J.M, Harrison, R.W, Weber, I.T.
登録日2000-07-21
公開日2001-06-01
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (1.78 Å)
主引用文献Structural implications of drug-resistant mutants of HIV-1 protease: high-resolution crystal structures of the mutant protease/substrate analogue complexes.
Proteins, 43, 2001
2PWC
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BU of 2pwc by Molmil
HIV-1 protease in complex with a amino decorated pyrrolidine-based inhibitor
分子名称: CHLORIDE ION, GLYCEROL, Gag-Pol polyprotein (Pr160Gag-Pol), ...
著者Boettcher, J, Blum, A, Heine, A, Diederich, W.E, Klebe, G.
登録日2007-05-11
公開日2008-04-15
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (1.78 Å)
主引用文献Structure-Guided Design of C2-Symmetric HIV-1 Protease Inhibitors Based on a Pyrrolidine Scaffold.
J.Med.Chem., 51, 2008
4GB2
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HIV-1 protease (mutant Q7K L33I L63I) in complex with a bicyclic pyrrolidine inhibitor
分子名称: (4aS,7aS)-1,4-bis(diphenylmethyl)hexahydro-1H-pyrrolo[3,4-b]pyrazine-2,3-dione, CHLORIDE ION, GLYCEROL, ...
著者Stieler, M, Heine, A, Klebe, G.
登録日2012-07-26
公開日2013-07-31
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.788 Å)
主引用文献Cocrystallization of potent pyrrolidine based HIV-1 protease inhibitors
To be Published
7MAI
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HIV-1 Protease (I84V) in Complex with PU5 (LR4-47)
分子名称: Protease, diethyl [(4-{(2S,3R)-4-{[(1,3-benzothiazol-6-yl)sulfonyl][(2S)-2-methylbutyl]amino}-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxybutyl}phenoxy)methyl]phosphonate
著者Lockbaum, G.J, Schiffer, C.A.
登録日2021-03-31
公開日2022-04-06
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.79 Å)
主引用文献HIV-1 Protease (I84V) in Complex with PU5 (LR4-47)
To Be Published
1FG6
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STRUCTURAL IMPLICATIONS OF DRUG RESISTANT MUTANTS OF HIV-1 PROTEASE: HIGH RESOLUTION CRYSTAL STRUCTURES OF THE MUTANT PROTEASE/SUBSTRATE ANALOG COMPLEXES
分子名称: N-{(2S)-2-[(N-acetyl-L-threonyl-L-isoleucyl)amino]hexyl}-L-norleucyl-L-glutaminyl-N~5~-[amino(iminio)methyl]-L-ornithinamide, PROTEASE RETROPEPSIN
著者Mahalingam, B, Louis, J.M, Harrison, R.W, Weber, I.T.
登録日2000-07-25
公開日2001-06-01
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Structural implications of drug-resistant mutants of HIV-1 protease: high-resolution crystal structures of the mutant protease/substrate analogue complexes.
Proteins, 43, 2001
3BGC
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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
1SP5
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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
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
2O4P
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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
3JVW
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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

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