2R38
| 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
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1D4J
| HIV-1 protease in complex with the inhibitor MSL370 | 分子名称: | 2,5-DIBENZYLOXY-3,4-DIHYDROXY-HEXANEDIOIC ACID 2-CHLORO-6-FLUORO-BENZYLAMIDE (2-HYDROXY-INDAN-1- YL)-AMIDE, HIV-1 PROTEASE | 著者 | Unge, T. | 登録日 | 1999-10-04 | 公開日 | 2002-06-26 | 最終更新日 | 2024-02-07 | 実験手法 | X-RAY DIFFRACTION (1.81 Å) | 主引用文献 | Optimization of P1-P3 groups in symmetric and asymmetric HIV-1 protease inhibitors. Eur.J.Biochem., 270, 2003
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1D4H
| HIV-1 Protease in complex with the inhibitor BEA435 | 分子名称: | 2,5-DIBENZYLOXY-3,4-DIHYDROXY-HEXANEDIOIC ACID BENZYLAMIDE (2-HYDROXY-INDAN-1-YL)-AMIDE, HIV-1 PROTEASE | 著者 | Unge, T. | 登録日 | 1999-10-04 | 公開日 | 2002-06-26 | 最終更新日 | 2024-02-07 | 実験手法 | X-RAY DIFFRACTION (1.81 Å) | 主引用文献 | Optimization of P1-P3 groups in symmetric and asymmetric HIV-1 protease inhibitors. Eur.J.Biochem., 270, 2003
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1D4I
| HIV-1 protease in complex with the inhibitor BEA425 | 分子名称: | 2,5-DIBENZYLOXY-3-HYDROXY-HEXANEDIOIC ACID BIS-[(2-HYDROXY-INDAN-1-YL)-AMIDE], HIV-1 PROTEASE | 著者 | Unge, T. | 登録日 | 1999-10-04 | 公開日 | 2002-06-26 | 最終更新日 | 2024-02-07 | 実験手法 | X-RAY DIFFRACTION (1.81 Å) | 主引用文献 | Optimization of P1-P3 groups in symmetric and asymmetric HIV-1 protease inhibitors. Eur.J.Biochem., 270, 2003
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1EBW
| HIV-1 protease in complex with the inhibitor BEA322 | 分子名称: | HIV-1 PROTEASE, N,N-[2,5-O-[DIBENZYL]-GLUCARYL]-DI-[ISOLEUCYL-AMIDO-METHANE] | 著者 | Unge, T. | 登録日 | 2000-01-25 | 公開日 | 2002-06-26 | 最終更新日 | 2024-02-07 | 実験手法 | X-RAY DIFFRACTION (1.81 Å) | 主引用文献 | Optimization of P1-P3 groups in symmetric and asymmetric HIV-1 protease inhibitors Eur.J.Biochem., 270, 2003
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7M9I
| 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
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7M9P
| 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
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4CPU
| Macrocyclic Transition-State Mimicking HIV-1 Protease Inhibitors Encompassing a Tertiary Alcohol | 分子名称: | CHLORIDE ION, PROTEASE, methyl N-[(2S)-1-[2-[[4-[(3S)-3,4-dihydrothiophen-3-yl]phenyl]methyl]-2-[3-[(3Z,8S,11R)-11-oxidanyl-7,10-bis(oxidanylidene)-8-propan-2-yl-6,9-diazabicyclo[11.2.2]heptadeca-1(16),3,13(17),14-tetraen-11-yl]propyl]hydrazinyl]-3,3-dimethyl-1-oxidanylidene-butan-2-yl]carbamate | 著者 | DeRosa, M, Unge, J, Motwani, H.V, Rosenquist, A, Vrang, L, Wallberg, H, Larhed, M. | 登録日 | 2014-02-08 | 公開日 | 2014-12-17 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (1.82 Å) | 主引用文献 | Synthesis of P1'-Functionalized Macrocyclic Transition-State Mimicking HIV-1 Protease Inhibitors Encompassing a Tertiary Alcohol. J.Med.Chem., 57, 2014
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7M9N
| 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
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3BC4
| 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
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6OOT
| HIV-1 Protease NL4-3 L89V, L90M Mutant 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, NL4-3 PROTEASE, SULFATE ION | 著者 | Henes, M, Kosovrasti, K, Lockbaum, G.J, Leidner, F, Nachum, G.S, Nalivaika, E.A, Bolon, D.N.A, KurtYilmaz, N, Schiffer, C.A, Whitfield, T.W. | 登録日 | 2019-04-23 | 公開日 | 2019-08-21 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (1.822 Å) | 主引用文献 | Molecular Determinants of Epistasis in HIV-1 Protease: Elucidating the Interdependence of L89V and L90M Mutations in Resistance. Biochemistry, 58, 2019
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7M9Z
| 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
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1IIQ
| 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
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4QJ9
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7M9X
| 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
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7M9K
| 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
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6W6T
| WT HIV-1 Protease in Complex with Phosphonated UMass6 (PU6) | 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, Henes, M, Kosovrasti, K, Nalivaika, E.A, Ali, A, KurtYilmaz, N, Schiffer, C.A. | 登録日 | 2020-03-17 | 公開日 | 2021-03-17 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.84 Å) | 主引用文献 | To Be Determined To Be Published
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3GI6
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7MA1
| 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
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2FNS
| Crystal structure of wild-type inactive (D25N) HIV-1 protease complexed with wild-type HIV-1 NC-p1 substrate. | 分子名称: | ACETATE ION, NC-P1 SUBSTRATE PEPTIDE, PHOSPHATE ION, ... | 著者 | Prabu-Jeyabalan, M, Nalivaika, E.A, Schiffer, C.A. | 登録日 | 2006-01-11 | 公開日 | 2006-09-05 | 最終更新日 | 2023-08-30 | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | 主引用文献 | Mechanism of substrate recognition by drug-resistant human immunodeficiency virus type 1 protease variants revealed by a novel structural intermediate. J.Virol., 80, 2006
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3GI4
| Crystal structure of protease inhibitor, KB60 in complex with wild type HIV-1 protease | 分子名称: | 5S)-N-[(1S,2R)-3-[(1,3-Benzodioxol-5-ylsulfonyl)(2-methylpropyl)amino]-2-hydroxy-1-(phenylmethyl)propyl]-2-oxo-3-[3-(tr ifluoromethyl)phenyl]-5-oxazolidinecarboxamide, ACETATE ION, PHOSPHATE ION, ... | 著者 | Nalam, M.N.L, Schiffer, C.A. | 登録日 | 2009-03-05 | 公開日 | 2010-03-09 | 最終更新日 | 2024-02-21 | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | 主引用文献 | Evaluating the substrate-envelope hypothesis: structural analysis of novel HIV-1 protease inhibitors designed to be robust against drug resistance. J.Virol., 84, 2010
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5T8H
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4F76
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2QHY
| Crystal Structure of protease inhibitor, MIT-1-AC86 in complex with wild type HIV-1 protease | 分子名称: | ACETATE ION, N~2~-ACETYL-N-[(1S,2R)-1-BENZYL-2-HYDROXY-3-{(2-THIENYLMETHYL)[(2,4,5-TRIFLUOROPHENYL)SULFONYL]AMINO}PROPYL]-L-ALANINAMIDE, PHOSPHATE ION, ... | 著者 | Schiffer, C.A, Nalam, M.N.L. | 登録日 | 2007-07-03 | 公開日 | 2008-04-22 | 最終更新日 | 2023-08-30 | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | 主引用文献 | HIV-1 protease inhibitors from inverse design in the substrate envelope exhibit subnanomolar binding to drug-resistant variants. J.Am.Chem.Soc., 130, 2008
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2QHZ
| Crystal structure of protease inhibitor, MIT-1-AC87 in complex with wild type HIV-1 protease | 分子名称: | (2E)-N-[(1S,2R)-1-BENZYL-2-HYDROXY-3-{(2-THIENYLMETHYL)[(2,4,5-TRIFLUOROPHENYL)SULFONYL]AMINO}PROPYL]-4,4,4-TRIFLUORO-3-METHYLBUT-2-ENAMIDE, PHOSPHATE ION, Protease | 著者 | Schiffer, C.A, Nalam, M.N.L. | 登録日 | 2007-07-03 | 公開日 | 2008-04-22 | 最終更新日 | 2023-08-30 | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | 主引用文献 | HIV-1 protease inhibitors from inverse design in the substrate envelope exhibit subnanomolar binding to drug-resistant variants. J.Am.Chem.Soc., 130, 2008
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