6U7O
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![BU of 6u7o by Molmil](/molmil-images/mine/6u7o) | HIV-1 wild type protease with GRL-00819A, with phenyl-boronic-acid as P2'-ligand and with a 6-5-5-ring fused crown-like tetrahydropyranofuran as the P2-ligand | 分子名称: | CHLORIDE ION, FORMIC ACID, GLYCEROL, ... | 著者 | Wang, Y.-F, Kneller, D.W, Weber, I.T. | 登録日 | 2019-09-03 | 公開日 | 2019-10-09 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (1.33 Å) | 主引用文献 | Potent HIV-1 Protease Inhibitors Containing Carboxylic and Boronic Acids: Effect on Enzyme Inhibition and Antiviral Activity and Protein-Ligand X-ray Structural Studies. Chemmedchem, 14, 2019
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6U7P
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![BU of 6u7p by Molmil](/molmil-images/mine/6u7p) | HIV-1 wild type protease with GRL-03119A, with phenyl-boronic-acid as P2'-ligand and with a hexahydro-4H-furo-pyran as the P2-ligand | 分子名称: | CHLORIDE ION, FORMIC ACID, GLYCEROL, ... | 著者 | Wang, Y.-F, Kneller, D.W, Weber, I.T. | 登録日 | 2019-09-03 | 公開日 | 2019-10-09 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (1.13 Å) | 主引用文献 | Potent HIV-1 Protease Inhibitors Containing Carboxylic and Boronic Acids: Effect on Enzyme Inhibition and Antiviral Activity and Protein-Ligand X-ray Structural Studies. Chemmedchem, 14, 2019
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6VCE
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![BU of 6vce by Molmil](/molmil-images/mine/6vce) | HIV-1 wild type protease with GRL-026-18A, a crown-like tetrahydropyranotetrahydrofuran with a bridged methylene group as a P2 ligand | 分子名称: | CHLORIDE ION, GLYCEROL, N-[(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-2-[(3S,3aR,5S,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl]acetamide, ... | 著者 | Wang, Y.-F, Kneller, D.W, Weber, I.T. | 登録日 | 2019-12-20 | 公開日 | 2020-07-01 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (1.18 Å) | 主引用文献 | Design, Synthesis, and X-ray Studies of Potent HIV-1 Protease Inhibitors with P2-Carboxamide Functionalities. Acs Med.Chem.Lett., 11, 2020
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6VOD
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![BU of 6vod by Molmil](/molmil-images/mine/6vod) | HIV-1 wild type protease with GRL-052-16A, a tricyclic cyclohexane fused tetrahydrofuranofuran (CHf-THF) derivative as the P2 ligand | 分子名称: | (1R,3aS,5R,6S,7aR)-octahydro-1,6-epoxy-2-benzofuran-5-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate, CHLORIDE ION, FORMIC ACID, ... | 著者 | Wang, Y.-F, Agniswamy, J, Weber, I.T. | 登録日 | 2020-01-30 | 公開日 | 2020-05-13 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (1.25 Å) | 主引用文献 | Structure-Based Design of Highly Potent HIV-1 Protease Inhibitors Containing New Tricyclic Ring P2-Ligands: Design, Synthesis, Biological, and X-ray Structural Studies. J.Med.Chem., 63, 2020
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6VOE
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![BU of 6voe by Molmil](/molmil-images/mine/6voe) | HIV-1 wild type protease with GRL-019-17A, a tricyclic cyclohexane fused tetrahydrofuranofuran (CHf-THF) derivative as the P2 ligand and a aminobenzothiazole(Abt)-based P2'-ligand | 分子名称: | (1S,3aR,5S,6R,7aS)-octahydro-1,6-epoxy-2-benzofuran-5-yl {(2S,3R)-3-hydroxy-4-[(2-methylpropyl)({2-[(propan-2-yl)amino]-1,3-benzoxazol-6-yl}sulfonyl)amino]-1-phenylbutan-2-yl}carbamate, ACETATE ION, CHLORIDE ION, ... | 著者 | Wang, Y.-F, Agniswamy, J, Weber, I.T. | 登録日 | 2020-01-30 | 公開日 | 2020-05-13 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (1.3 Å) | 主引用文献 | Structure-Based Design of Highly Potent HIV-1 Protease Inhibitors Containing New Tricyclic Ring P2-Ligands: Design, Synthesis, Biological, and X-ray Structural Studies. J.Med.Chem., 63, 2020
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5J2N
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![BU of 5j2n by Molmil](/molmil-images/mine/5j2n) | HIV-1 reverse transcriptase in complex with DNA that has incorporated EFdA-MP at the P-(post-translocation) site and dTMP at the N-(pre-translocation) site | 分子名称: | DNA (27-MER), DNA 5'-D(*AP*CP*AP*GP*TP*CP*CP*CP*TP*GP*TP*TP*CP*GP*GP*(MRG)P*CP*GP*CP*CP*G)-3', MAGNESIUM ION, ... | 著者 | Salie, Z.L, Kirby, K.A, Sarafianos, S.G. | 登録日 | 2016-03-29 | 公開日 | 2016-08-03 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (2.896 Å) | 主引用文献 | Structural basis of HIV inhibition by translocation-defective RT inhibitor 4'-ethynyl-2-fluoro-2'-deoxyadenosine (EFdA). Proc.Natl.Acad.Sci.USA, 113, 2016
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5J2M
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![BU of 5j2m by Molmil](/molmil-images/mine/5j2m) | HIV-1 reverse transcriptase in complex with DNA and EFdA-triphosphate, a translocation-defective RT inhibitor | 分子名称: | 2'-deoxy-4'-ethynyl-2-fluoroadenosine 5'-(tetrahydrogen triphosphate), DNA (27-MER), DNA (5'-D(*AP*CP*AP*GP*TP*CP*CP*CP*TP*GP*TP*TP*CP*GP*GP*(MRG)P*CP*GP*CP*CP*G)-3'), ... | 著者 | Salie, Z.L, Kirby, K.A, Sarafianos, S.G. | 登録日 | 2016-03-29 | 公開日 | 2016-08-03 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (2.432 Å) | 主引用文献 | Structural basis of HIV inhibition by translocation-defective RT inhibitor 4'-ethynyl-2-fluoro-2'-deoxyadenosine (EFdA). Proc.Natl.Acad.Sci.USA, 113, 2016
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5J2P
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![BU of 5j2p by Molmil](/molmil-images/mine/5j2p) | HIV-1 reverse transcriptase in complex with DNA that has incorporated EFdA-MP at the P-(post-translocation) site and a second EFdA-MP at the N-(pre-translocation) site | 分子名称: | 2'-deoxy-4'-ethynyl-2-fluoroadenosine 5'-(dihydrogen phosphate), DNA (27-MER), DNA (5'-D(*AP*CP*AP*GP*TP*CP*CP*CP*TP*GP*TP*TP*CP*GP*GP*(MRG)P*CP*GP*CP*CP*(6FM)P*(6FM))-3'), ... | 著者 | Salie, Z.L, Kirby, K.A, Sarafianos, S.G. | 登録日 | 2016-03-29 | 公開日 | 2016-08-03 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (2.53 Å) | 主引用文献 | Structural basis of HIV inhibition by translocation-defective RT inhibitor 4'-ethynyl-2-fluoro-2'-deoxyadenosine (EFdA). Proc.Natl.Acad.Sci.USA, 113, 2016
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5J2Q
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![BU of 5j2q by Molmil](/molmil-images/mine/5j2q) | HIV-1 reverse transcriptase in complex with DNA that has incorporated a mismatched EFdA-MP at the N-(pre-translocation) site | 分子名称: | 2'-deoxy-4'-ethynyl-2-fluoroadenosine 5'-(dihydrogen phosphate), DNA (27-MER), DNA (5'-D(*AP*CP*AP*GP*TP*CP*CP*CP*TP*GP*TP*TP*CP*GP*GP*(MRG)P*CP*GP*CP*CP*(6FM)P*(6FM))-3'), ... | 著者 | Salie, Z.L, Kirby, K.A, Sarafianos, S.G. | 登録日 | 2016-03-29 | 公開日 | 2016-08-03 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (2.789 Å) | 主引用文献 | Structural basis of HIV inhibition by translocation-defective RT inhibitor 4'-ethynyl-2-fluoro-2'-deoxyadenosine (EFdA). Proc.Natl.Acad.Sci.USA, 113, 2016
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4DFG
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![BU of 4dfg by Molmil](/molmil-images/mine/4dfg) | Crystal Structure of Wild-type HIV-1 Protease with Cyclopentyltetrahydro- furanyl Urethanes as P2-ligand, GRL-0249A | 分子名称: | CHLORIDE ION, Protease, SODIUM ION, ... | 著者 | Wang, Y.-F, Agniswamy, J, Weber, I.T. | 登録日 | 2012-01-23 | 公開日 | 2012-03-21 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (1.23 Å) | 主引用文献 | Substituent effects on P2-cyclopentyltetrahydrofuranyl urethanes: Design, synthesis, and X-ray studies of potent HIV-1 protease inhibitors. Bioorg.Med.Chem.Lett., 22, 2012
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4GW6
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![BU of 4gw6 by Molmil](/molmil-images/mine/4gw6) | |
4GVM
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![BU of 4gvm by Molmil](/molmil-images/mine/4gvm) | |
4ZIP
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![BU of 4zip by Molmil](/molmil-images/mine/4zip) | HIV-1 wild Type protease with GRL-0648A (a isophthalamide-derived P2-Ligand) | 分子名称: | CHLORIDE ION, GLYCEROL, N-[(2,5-dimethyl-1,3-oxazol-4-yl)methyl]-N'-[(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]-N,5-dimethylbenzene-1,3-dicarboxamide, ... | 著者 | Wang, Y.-F, Agniswamy, J, Weber, I.T. | 登録日 | 2015-04-28 | 公開日 | 2015-07-15 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (1.11 Å) | 主引用文献 | Structure-based design, synthesis, X-ray studies, and biological evaluation of novel HIV-1 protease inhibitors containing isophthalamide-derived P2-ligands. Bioorg.Med.Chem.Lett., 25, 2015
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4ZLS
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![BU of 4zls by Molmil](/molmil-images/mine/4zls) | HIV-1 wild Type protease with GRL-096-13A (a Boc-derivative P2-Ligand, 3,-5-dimethylbiphenyl P1-Ligand) | 分子名称: | ACETATE ION, CHLORIDE ION, Protease, ... | 著者 | Wang, Y.-F, Agniswamy, J, Weber, I.T. | 登録日 | 2015-05-01 | 公開日 | 2015-07-15 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (1.53 Å) | 主引用文献 | Structure-Based Design of Potent HIV-1 Protease Inhibitors with Modified P1-Biphenyl Ligands: Synthesis, Biological Evaluation, and Enzyme-Inhibitor X-ray Structural Studies. J.Med.Chem., 58, 2015
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6KDM
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![BU of 6kdm by Molmil](/molmil-images/mine/6kdm) | HIV-1 reverse transcriptase with Q151M/Y115F/F116Y:DNA:entecavir 5'-triphosphate ternary complex | 分子名称: | DNA/RNA (38-MER), GLYCEROL, HIV-1 RT p51 subunit, ... | 著者 | Yasutake, Y, Hattori, S.I, Tamura, N, Maeda, K. | 登録日 | 2019-07-02 | 公開日 | 2020-03-04 | 最終更新日 | 2023-11-22 | 実験手法 | X-RAY DIFFRACTION (2.32 Å) | 主引用文献 | Structural features in common of HBV and HIV-1 resistance against chirally-distinct nucleoside analogues entecavir and lamivudine. Sci Rep, 10, 2020
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6KDK
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![BU of 6kdk by Molmil](/molmil-images/mine/6kdk) | HIV-1 reverse transcriptase with Q151M/Y115F/F116Y:DNA:dCTP ternary complex | 分子名称: | 2'-DEOXYCYTIDINE-5'-TRIPHOSPHATE, DNA/RNA (38-MER), GLYCEROL, ... | 著者 | Yasutake, Y, Hattori, S.I, Tamura, N, Maeda, K. | 登録日 | 2019-07-02 | 公開日 | 2020-03-04 | 最終更新日 | 2023-11-22 | 実験手法 | X-RAY DIFFRACTION (2.56 Å) | 主引用文献 | Structural features in common of HBV and HIV-1 resistance against chirally-distinct nucleoside analogues entecavir and lamivudine. Sci Rep, 10, 2020
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6KDN
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![BU of 6kdn by Molmil](/molmil-images/mine/6kdn) | HIV-1 reverse transcriptase with Q151M/Y115F/F116Y:DNA:dGTP ternary complex | 分子名称: | 2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE, DNA/RNA (38-MER), GLYCEROL, ... | 著者 | Yasutake, Y, Hattori, S.I, Tamura, N, Maeda, K. | 登録日 | 2019-07-02 | 公開日 | 2020-03-04 | 最終更新日 | 2023-11-22 | 実験手法 | X-RAY DIFFRACTION (2.303 Å) | 主引用文献 | Structural features in common of HBV and HIV-1 resistance against chirally-distinct nucleoside analogues entecavir and lamivudine. Sci Rep, 10, 2020
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6KDJ
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![BU of 6kdj by Molmil](/molmil-images/mine/6kdj) | HIV-1 reverse transcriptase with Q151M/Y115F/F116Y:DNA:lamivudine 5'-triphosphate ternary complex | 分子名称: | DNA/RNA (38-MER), GLYCEROL, HIV-1 RT p51 subunit, ... | 著者 | Yasutake, Y, Hattori, S.I, Tamura, N, Maeda, K. | 登録日 | 2019-07-02 | 公開日 | 2020-03-04 | 最終更新日 | 2023-11-22 | 実験手法 | X-RAY DIFFRACTION (2.51 Å) | 主引用文献 | Structural features in common of HBV and HIV-1 resistance against chirally-distinct nucleoside analogues entecavir and lamivudine. Sci Rep, 10, 2020
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6KDO
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![BU of 6kdo by Molmil](/molmil-images/mine/6kdo) | HIV-1 reverse transcriptase with Q151M/Y115F/F116Y/M184V/F160M:DNA:lamivudine 5'-triphosphate ternary complex | 分子名称: | DNA/RNA (38-MER), GLYCEROL, HIV-1 RT p51 subunit, ... | 著者 | Yasutake, Y, Hattori, S.I, Tamura, N, Maeda, K. | 登録日 | 2019-07-02 | 公開日 | 2020-03-04 | 最終更新日 | 2023-11-22 | 実験手法 | X-RAY DIFFRACTION (2.573 Å) | 主引用文献 | Structural features in common of HBV and HIV-1 resistance against chirally-distinct nucleoside analogues entecavir and lamivudine. Sci Rep, 10, 2020
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