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PDB: 290 件
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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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
1FG6
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BU of 1fg6 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2000-07-25
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
2R38
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I84V HIV-1 protease mutant in complex with a carbamoyl decorated pyrrolidine-based inhibitor
分子名称: 4,4'-{(3S,4S)-PYRROLIDINE-3,4-DIYLBIS[(BENZYLIMINO)SULFONYL]}DIBENZAMIDE, CHLORIDE ION, Protease
著者Boettcher, J, Blum, A, Heine, A, Diederich, W.E, Klebe, G.
登録日2007-08-29
公開日2008-09-02
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (1.81 Å)
主引用文献Structural and Kinetic Analysis of Pyrrolidine-Based Inhibitors of the Drug-Resistant Ile84Val Mutant of HIV-1 Protease
J.Mol.Biol., 383, 2008
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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BU of 7m9n by Molmil
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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BU of 7m9k by Molmil
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
7MA1
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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
1FG8
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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-[(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, 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 (1.85 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
1FF0
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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2000-07-24
公開日2001-06-01
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (1.85 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
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
7MAO
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HIV-1 Protease (I84V) in Complex with PU10 (LR4-07)
分子名称: Protease, SULFATE ION, diethyl [(4-{(2S,3R)-4-{[(1,3-benzothiazol-6-yl)sulfonyl](2-ethylbutyl)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 (1.861 Å)
主引用文献HIV-1 Protease (I84V) in Complex with PU10 (LR4-07)
To Be Published
7MA2
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HIV-1 Protease (I84V) in Complex with a Darunavir Derivative
分子名称: (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{[(1,3-benzothiazol-6-yl)sulfonyl](2-methylpropyl)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 (1.869 Å)
主引用文献HIV-1 Protease (I84V) in Complex with a Darunavir Derivative
To Be Published
7M9G
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HIV-1 Protease (I84V) in Complex with LR2-18
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-methylpropyl)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 (1.87 Å)
主引用文献HIV-1 Protease (I84V) in Complex with LR2-18
To Be Published
7MAJ
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HIV-1 Protease (I84V) in Complex with PU6 (LR3-66)
分子名称: Protease, SULFATE ION, diethyl [(4-{(2S,3R)-4-{[(4-aminophenyl)sulfonyl](2-ethylbutyl)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 (1.871 Å)
主引用文献HIV-1 Protease in Complex with ligands
To Be Published
7MAB
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HIV-1 Protease (I84V) in Complex with GS-8374
分子名称: DIETHYL ({4-[(2S,3R)-2-({[(3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YLOXY]CARBONYL}AMINO)-3-HYDROXY-4-{ISOBUTYL[(4-METHOXYPHENYL)SULFONYL]AMINO}BUTYL]PHENOXY}METHYL)PHOSPHONATE, 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 (1.879 Å)
主引用文献HIV-1 Protease (I84V) in Complex with GS-8374
To Be Published
7M9M
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HIV-1 Protease WT (NL4-3) 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 (1.881 Å)
主引用文献HIV-1 Protease in Complex with ligands
To Be Published
7MAH
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HIV-1 Protease (I84V) in Complex with PU4 (LR2-78)
分子名称: Protease, SULFATE ION, diethyl [(4-{(2S,3R)-4-{[(2H-1,3-benzodioxol-5-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2022-04-27
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.881 Å)
主引用文献HIV-1 Protease (I84V) in Complex with PU4 (LR2-78)
To Be Published

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