4QNB
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7LED
| HIV-1 Protease WT (NL4-3) 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, Rusere, L.N, Henes, M, Kosovrasti, K, Lee, S.K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A. | 登録日 | 2021-01-14 | 公開日 | 2022-01-26 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.996 Å) | 主引用文献 | HIV-1 Protease Inhibitors with a P1 Phosphonate Modification Maintain Potency against Drug Resistant Variants by Increased van der Waals Contacts with Flaps Residues To Be Published
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4CGD
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4CHN
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4CJP
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7LEA
| HIV-1 Protease WT (NL4-3) 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, Rusere, L.N, Henes, M, Kosovrasti, K, Lee, S.K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A. | 登録日 | 2021-01-14 | 公開日 | 2022-01-26 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | HIV-1 Protease Inhibitors with a P1 Phosphonate Modification Maintain Potency against Drug Resistant Variants by Increased van der Waals Contacts with Flaps Residues To Be Published
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4E1N
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7LEH
| HIV-1 Protease WT (NL4-3) in Complex with PU9 (LR2-80) | 分子名称: | Protease, SULFATE ION, diethyl [(4-{(2S,3R)-4-{[(2H-1,3-benzodioxol-5-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, Rusere, L.N, Henes, M, Kosovrasti, K, Lee, S.K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A. | 登録日 | 2021-01-14 | 公開日 | 2022-01-26 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | HIV-1 Protease Inhibitors with a P1 Phosphonate Modification Maintain Potency against Drug Resistant Variants by Increased van der Waals Contacts with Flaps Residues To Be Published
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5VEA
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3LPT
| HIV integrase | 分子名称: | (6-chloro-2-oxo-4-phenyl-1,2-dihydroquinolin-3-yl)acetic acid, 2-[3-[3-(2-hydroxyethoxy)propoxy]propoxy]ethanol, CALCIUM ION, ... | 著者 | Nicolet, S, Christ, F, Voet, A, Marchand, A, Strelkov, S.V, de Maeyer, M, Chaltin, P, Debyzer, Z. | 登録日 | 2010-02-05 | 公開日 | 2010-05-12 | 最終更新日 | 2021-11-10 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Rational design of small-molecule inhibitors of the LEDGF/p75-integrase interaction and HIV replication. Nat.Chem.Biol., 6, 2010
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4JMU
| Crystal structure of HIV matrix residues 1-111 in complex with inhibitor | 分子名称: | 5-{4-[(4-methoxybenzoyl)amino]phenoxy}-2-{[(trans-4-methylcyclohexyl)carbonyl](propan-2-yl)amino}benzoic acid, Gag-Pol polyprotein, SULFATE ION | 著者 | Lemke, C.T. | 登録日 | 2013-03-14 | 公開日 | 2013-10-30 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Enantiomeric Atropisomers Inhibit HCV Polymerase and/or HIV Matrix: Characterizing Hindered Bond Rotations and Target Selectivity. J.Med.Chem., 57, 2014
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5HVP
| CRYSTALLOGRAPHIC ANALYSIS OF A COMPLEX BETWEEN HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 PROTEASE AND ACETYL-PEPSTATIN AT 2.0-ANGSTROMS RESOLUTION | 分子名称: | ACETYL-*PEPSTATIN, CHLORIDE ION, HIV-1 PROTEASE | 著者 | Fitzgerald, P.M.D, Mckeever, B.M, Vanmiddlesworth, J.F, Springer, J.P. | 登録日 | 1990-04-30 | 公開日 | 1991-10-15 | 最終更新日 | 2017-11-29 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Crystallographic analysis of a complex between human immunodeficiency virus type 1 protease and acetyl-pepstatin at 2.0-A resolution. J.Biol.Chem., 265, 1990
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6OY1
| HIV-1 Protease NL4-3 WT 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 NL4-3, SULFATE ION | 著者 | Lockbaum, G.J, Rusere, L.N, Lee, S.K, Henes, M, Kosovrasti, K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A. | 登録日 | 2019-05-14 | 公開日 | 2019-08-21 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | HIV-1 Protease Inhibitors Incorporating Stereochemically Defined P2' Ligands To Optimize Hydrogen Bonding in the Substrate Envelope. J.Med.Chem., 62, 2019
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5VJ3
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6OY0
| HIV-1 Protease NL4-3 WT in Complex with LR2-21 | 分子名称: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{({4-[(1S)-1,2-dihydroxyethyl]phenyl}sulfonyl)[(2S)-2-methylbutyl]amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate, Protease NL4-3, SULFATE ION | 著者 | Lockbaum, G.J, Rusere, L.N, Lee, S.K, Henes, M, Kosovrasti, K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A. | 登録日 | 2019-05-14 | 公開日 | 2019-08-21 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | HIV-1 Protease Inhibitors Incorporating Stereochemically Defined P2' Ligands To Optimize Hydrogen Bonding in the Substrate Envelope. J.Med.Chem., 62, 2019
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1BL3
| CATALYTIC DOMAIN OF HIV-1 INTEGRASE | 分子名称: | INTEGRASE, MAGNESIUM ION | 著者 | Maignan, S, Guilloteau, J.P, Zhou-Liu, Q, Clement-Mella, C, Mikol, V. | 登録日 | 1998-07-23 | 公開日 | 1998-09-30 | 最終更新日 | 2024-05-22 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Crystal structures of the catalytic domain of HIV-1 integrase free and complexed with its metal cofactor: high level of similarity of the active site with other viral integrases. J.Mol.Biol., 282, 1998
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8BV2
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3ZSZ
| Small molecule inhibitors of the LEDGF site of HIV type 1 integrase identified by fragment screening and structure based drug design | 分子名称: | (R)-[2-[[(2S)-BUTAN-2-YL]CARBAMOYL]PHENYL]METHYL-[(4-CARBOXY-1,3-BENZODIOXOL-5-YL)METHYL]-METHYL-AZANIUM, ACETATE ION, CHLORIDE ION, ... | 著者 | Peat, T.S, Newman, J, Rhodes, D.I, Vandergraaff, N, Le, G, Jones, E.D, Smith, J.A, Coates, J.A.V, Thienthong, N, Dolezal, O, Ryan, J.H, Savage, G.P, Francis, C.L, Deadman, J.J. | 登録日 | 2011-07-01 | 公開日 | 2012-07-11 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Small Molecule Inhibitors of the Ledgf Site of Human Immunodeficiency Virus Integrase Identified by Fragment Screening and Structure Based Design. Plos One, 7, 2012
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7LE1
| HIV-1 Protease WT (NL4-3) in Complex with UMass2 | 分子名称: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-1-benzyl-2-hydroxy-3-{[(4-methoxyphenyl)sulfonyl][(2S)-2-methylbutyl]amino}propyl]carbamate, Protease, SULFATE ION | 著者 | Lockbaum, G.J, Rusere, L.N, Henes, M, Kosovrasti, K, Lee, S.K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A. | 登録日 | 2021-01-14 | 公開日 | 2022-07-06 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (2.001 Å) | 主引用文献 | HIV-1 Protease Inhibitors with a P1 Phosphonate Modification Maintain Potency against Drug Resistant Variants by Increased van der Waals Contacts with Flaps Residues To Be Published
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6PJK
| HIV-1 Protease NL4-3 WT in Complex with LR3-29 | 分子名称: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,4S,5S)-4-hydroxy-5-{[N-(methoxycarbonyl)-L-isoleucyl]amino}-1,6-diphenylhexan-2-yl]carbamate, Protease NL4-3, SULFATE ION | 著者 | Lockbaum, G.J, Rusere, L.N, Henes, M, Kosovrasti, K, Lee, S.K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A. | 登録日 | 2019-06-28 | 公開日 | 2020-07-01 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (2.002 Å) | 主引用文献 | Structural Analysis of Potent Hybrid HIV-1 Protease Inhibitors Containing Bis-tetrahydrofuran in a Pseudosymmetric Dipeptide Isostere. J.Med.Chem., 63, 2020
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6OXO
| HIV-1 Protease NL4-3 WT in Complex with LR2-91 | 分子名称: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-[{[4-(hydroxymethyl)phenyl]sulfonyl}(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamate, Protease NL4-3, SULFATE ION | 著者 | Lockbaum, G.J, Rusere, L.N, Lee, S.K, Henes, M, Kosovrasti, K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A. | 登録日 | 2019-05-14 | 公開日 | 2019-08-21 | 最終更新日 | 2024-03-13 | 実験手法 | X-RAY DIFFRACTION (2.003 Å) | 主引用文献 | HIV-1 Protease Inhibitors Incorporating Stereochemically Defined P2' Ligands To Optimize Hydrogen Bonding in the Substrate Envelope. J.Med.Chem., 62, 2019
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9C9M
| HIV-1 intasome core bound with DTG | 分子名称: | (4R,12aS)-N-(2,4-difluorobenzyl)-7-hydroxy-4-methyl-6,8-dioxo-3,4,6,8,12,12a-hexahydro-2H-pyrido[1',2':4,5]pyrazino[2,1-b][1,3]oxazine-9-carboxamide, Integrase, MAGNESIUM ION, ... | 著者 | Li, M, Craigie, R. | 登録日 | 2024-06-14 | 公開日 | 2024-07-31 | 最終更新日 | 2024-08-07 | 実験手法 | ELECTRON MICROSCOPY (2.01 Å) | 主引用文献 | HIV-1 Intasomes Assembled with Excess Integrase C-Terminal Domain Protein Facilitate Structural Studies by Cryo-EM and Reveal the Role of the Integrase C-Terminal Tail in HIV-1 Integration. Viruses, 16, 2024
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3DPH
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7YF6
| Crystal structure of HIV-1 protease in complex with macrocyclic peptide | 分子名称: | MAGNESIUM ION, Macrocyclic Peptide, Protease | 著者 | Kusumoto, Y, Sato, S, Yamada, T, Kozono, I, Nakata, Z, Asada, N, Mitsuki, S, Wakasa-Morimoto, C, Tohru, M, Watanabe, A, Hayashi, K, Mikamiyama, H. | 登録日 | 2022-07-07 | 公開日 | 2022-11-02 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (2.01 Å) | 主引用文献 | Highly Potent and Oral Macrocyclic Peptides as a HIV-1 Protease Inhibitor: mRNA Display-Derived Hit-to-Lead Optimization. Acs Med.Chem.Lett., 13, 2022
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7WCQ
| Crystal structure of HIV-1 protease in complex with lactam derivative 1 | 分子名称: | (3R,4R)-3-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-3-(4-methylsulfonylphenyl)-4-oxidanyl-pyrrolidin-2-one, Protease | 著者 | Kojima, E, Iimuro, A, Nakajima, M, Kinuta, H, Asada, N, Sako, Y, Nakata, Z, Uemura, K, Arita, S, Miki, S, Wakasa-Morimoto, C, Tachibana, Y, Fumoto, M. | 登録日 | 2021-12-20 | 公開日 | 2022-11-02 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (2.011 Å) | 主引用文献 | Pocket-to-Lead: Structure-Based De Novo Design of Novel Non-peptidic HIV-1 Protease Inhibitors Using the Ligand Binding Pocket as a Template. J.Med.Chem., 65, 2022
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