3QRS
 
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2Z4O
 | | 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
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2O4K
 | | Crystal Structure of HIV-1 Protease (Q7K) in Complex with Atazanavir | | 分子名称: | (3S,8S,9S,12S)-3,12-BIS(1,1-DIMETHYLETHYL)-8-HYDROXY-4,11-DIOXO-9-(PHENYLMETHYL)-6-[[4-(2-PYRIDINYL)PHENYL]METHYL]-2,5, 6,10,13-PENTAAZATETRADECANEDIOIC ACID DIMETHYL ESTER, CHLORIDE ION, ... | | 著者 | 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 | 2023-08-30 | | 実験手法 | X-RAY DIFFRACTION (1.6 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
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3JVY
 | | 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
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3QPJ
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3QRO
 | | HIV-1 protease (mutant Q7K L33I L63I) in complex with a three-armed pyrrolidine-based inhibitor | | 分子名称: | 4-({(3S,4S)-4-[(3,5-dihydroxybenzyl)amino]pyrrolidin-3-yl}[4-(trifluoromethyl)benzyl]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 (1.616 Å) | | 主引用文献 | Design of a series of novel three-armed pyrrolidine-based inhibitors for HIV-1 protease
To be Published
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8DCI
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3UF3
 | | Crystal Structure of Multidrug Resistant HIV-1 Protease Clinical isolate PR20 | | 分子名称: | GLYCEROL, HIV-1 protease, YTTRIUM ION | | 著者 | Agniswamy, J, Chen-Hsiang, S, Aniana, A, Sayer, J.M, Louis, J.M, Weber, I.T. | | 登録日 | 2011-10-31 | | 公開日 | 2012-03-28 | | 最終更新日 | 2023-09-13 | | 実験手法 | X-RAY DIFFRACTION (1.63 Å) | | 主引用文献 | HIV-1 protease with 20 mutations exhibits extreme resistance to clinical inhibitors through coordinated structural rearrangements.
Biochemistry, 51, 2012
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1ZPK
 | | Crystal structure of the complex of mutant HIV-1 protease (A71V, V82T, I84V) with a hydroxyethylamine peptidomimetic inhibitor BOC-PHE-PSI[R-CH(OH)CH2NH]-PHE-GLU-PHE-NH2 | | 分子名称: | CHLORIDE ION, N-{(2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-4-phenylbutyl}-L-phenylalanyl-L-alpha-glutamyl-L-phenylalaninamide, PROTEASE RETROPEPSIN, ... | | 著者 | Duskova, J, Skalova, T, Dohnalek, J, Petrokova, H, Hasek, J. | | 登録日 | 2005-05-17 | | 公開日 | 2006-04-25 | | 最終更新日 | 2023-08-23 | | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | | 主引用文献 | Mutational Study of Pseudopeptide Inhibitor Binding to HIV-1 Protease; Analysis of Four X-ray Structures
To be Published
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2ZGA
 | | HIV-1 protease in complex with a dimethylallyl decorated pyrrolidine based inhibitor (hexagonal space group) | | 分子名称: | (3S,4S),-3,4-Bis-[(4-carbamoyl-benzensulfonyl)-(3-methyl-but-2-enyl)-amino]-pyrrolidine, Protease | | 著者 | Boettcher, J, Blum, A, Heine, A, Diederich, W.E, Klebe, G. | | 登録日 | 2008-01-21 | | 公開日 | 2009-02-03 | | 最終更新日 | 2023-11-01 | | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | | 主引用文献 | Two Solutions for the Same Problem: Multiple Binding Modes of Pyrrolidine-Based HIV-1 Protease Inhibitors
J.Mol.Biol., 410, 2011
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3CKT
 | | HIV-1 protease in complex with a dimethylallyl decorated pyrrolidine based inhibitor (orthorombic space group) | | 分子名称: | (3S,4S),-3,4-Bis-[(4-carbamoyl-benzensulfonyl)-(3-methyl-but-2-enyl)-amino]-pyrrolidine, CHLORIDE ION, Protease | | 著者 | Boettcher, J, Blum, A, Heine, A, Diederich, W.E, Klebe, G. | | 登録日 | 2008-03-17 | | 公開日 | 2009-03-24 | | 最終更新日 | 2023-11-01 | | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | | 主引用文献 | Two Solutions for the Same Problem: Multiple Binding Modes of Pyrrolidine-Based HIV-1 Protease Inhibitors
J.Mol.Biol., 410, 2011
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6P9A
 | | 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
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3KDB
 | | Crystal Structure of HIV-1 Protease (Q7K, L33I, L63I) in Complex with KNI-10006 | | 分子名称: | (4R)-3-[(2S,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, GLYCEROL, Protease | | 著者 | Chufan, E.E, Lafont, V, 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 (1.66 Å) | | 主引用文献 | How much binding affinity can be gained by filling a cavity?
Chem.Biol.Drug Des., 75, 2010
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7MAD
 | | HIV-1 Protease (I84V) in Complex with PD5 (LR4-22) | | 分子名称: | Protease, diethyl [(4-{(2S,3R)-4-{[(1,3-benzothiazol-6-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 PD5 (LR4-22)
To Be Published
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7MAC
 | | 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
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7MAR
 | | 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
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3I8W
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1DIF
 | | 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
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3NLS
 | | 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
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1XL5
 | | 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
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3QRM
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7MAE
 | | 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
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6P9B
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5E5K
 | | 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
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3BHE
 | | 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
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