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7SNZ
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Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 6-((2-((4-cyanophenyl)amino)pyrimidin-4-yl)amino)-5,7-dimethylindolizine-2-carbonitrile (JLJ604)
分子名称: (4R)-6-{[2-(4-cyanoanilino)pyrimidin-4-yl]amino}-5,7-dimethylindolizine-2-carbonitrile, 1,4-DIAMINOBUTANE, MAGNESIUM ION, ...
著者Frey, K.M, Anderson, K.S.
登録日2021-10-28
公開日2022-03-16
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.368 Å)
主引用文献Structural Studies and Structure Activity Relationships for Novel Computationally Designed Non-nucleoside Inhibitors and Their Interactions With HIV-1 Reverse Transcriptase.
Front Mol Biosci, 9, 2022
7SO6
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BU of 7so6 by Molmil
Crystal Structure of HIV-1 K103N, Y181C mutant Reverse Transcriptase in Complex with 5-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-7-fluoro-2-naphthonitrile (JLJ635), a Non-nucleoside Inhibitor
分子名称: 5-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-7-fluoronaphthalene-2-carbonitrile, MAGNESIUM ION, Reverse transcriptase/ribonuclease H, ...
著者Bertoletti, N, Frey, K.M, Anderson, K.S, Cisneros Trigo, J.A, Jorgensen, W.L, Chan, A.H.
登録日2021-10-29
公開日2022-03-16
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.79 Å)
主引用文献Structural Studies and Structure Activity Relationships for Novel Computationally Designed Non-nucleoside Inhibitors and Their Interactions With HIV-1 Reverse Transcriptase.
Front Mol Biosci, 9, 2022
7SO2
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BU of 7so2 by Molmil
Crystal Structure of HIV-1 Reverse Transcriptase Y181C Variant in Complex with (E)-4-((4-((4-(2-cyanovinyl)-2,6-dimethylphenyl)amino)-6-(3-morpholinopropoxy)-1,3,5-triazin-2-yl)amino)benzonitrile (JLJ564)
分子名称: 4-[(4-{4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino}-6-[3-(morpholin-4-yl)propoxy]-1,3,5-triazin-2-yl)amino]benzonitrile, Reverse transcriptase/ribonuclease H, p51 RT
著者Frey, K.M, Anderson, K.S.
登録日2021-10-29
公開日2022-03-16
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (3.089 Å)
主引用文献Structural Studies and Structure Activity Relationships for Novel Computationally Designed Non-nucleoside Inhibitors and Their Interactions With HIV-1 Reverse Transcriptase.
Front Mol Biosci, 9, 2022
7SNP
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BU of 7snp by Molmil
Crystal Structure of HIV-1 Reverse Transcriptase in Complex with (E)-3-(3-chloro-5-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)-4-(2-morpholinoethoxy)phenoxy)phenyl)acrylonitrile (JLJ530)
分子名称: (2E)-3-(3-chloro-5-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]-4-[2-(morpholin-4-yl)ethoxy]phenoxy}phenyl)prop-2-enenitrile, Reverse transcriptase p66, p51 RT
著者Frey, K.M, Anderson, K.S.
登録日2021-10-28
公開日2022-03-16
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.89 Å)
主引用文献Structural Studies and Structure Activity Relationships for Novel Computationally Designed Non-nucleoside Inhibitors and Their Interactions With HIV-1 Reverse Transcriptase.
Front Mol Biosci, 9, 2022
7SO1
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BU of 7so1 by Molmil
Crystal Structure of HIV-1 Reverse Transcriptase in Complex with (E)-4-((4-((4-(2-cyanovinyl)-2,6-dimethylphenyl)amino)-6-(3-morpholinopropoxy)-1,3,5-triazin-2-yl)amino)benzonitrile (JLJ564)
分子名称: 4-[(4-{4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino}-6-[3-(morpholin-4-yl)propoxy]-1,3,5-triazin-2-yl)amino]benzonitrile, Reverse transcriptase p66, p51 RT
著者Frey, K.M, Anderson, K.S.
登録日2021-10-28
公開日2022-03-16
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.727 Å)
主引用文献Structural Studies and Structure Activity Relationships for Novel Computationally Designed Non-nucleoside Inhibitors and Their Interactions With HIV-1 Reverse Transcriptase.
Front Mol Biosci, 9, 2022
7SO4
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BU of 7so4 by Molmil
Crystal Structure of HIV-1 Y181C mutant Reverse Transcriptase in Complex with 5-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-7-fluoro-2-naphthonitrile (JLJ635), a Non-nucleoside Inhibitor
分子名称: 5-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-7-fluoronaphthalene-2-carbonitrile, Reverse transcriptase/ribonuclease H, SULFATE ION, ...
著者Bertoletti, N, Anderson, K.S, Cisneros Trigo, J.A, Jorgensen, W.L, Frey, K.M, Chan, A.H.
登録日2021-10-29
公開日2022-03-16
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.95 Å)
主引用文献Structural Studies and Structure Activity Relationships for Novel Computationally Designed Non-nucleoside Inhibitors and Their Interactions With HIV-1 Reverse Transcriptase.
Front Mol Biosci, 9, 2022
7SO3
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BU of 7so3 by Molmil
Crystal Structure of HIV-1 Reverse Transcriptase K103N/Y181C Variant in Complex with (E)-4-((4-((4-(2-cyanovinyl)-2,6-dimethylphenyl)amino)-6-(3-morpholinopropoxy)-1,3,5-triazin-2-yl)amino)benzonitrile (JLJ564)
分子名称: 4-[(4-{4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino}-6-[3-(morpholin-4-yl)propoxy]-1,3,5-triazin-2-yl)amino]benzonitrile, MAGNESIUM ION, Reverse transcriptase/ribonuclease H, ...
著者Frey, K.M, Anderson, K.S.
登録日2021-10-29
公開日2022-03-16
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.767 Å)
主引用文献Structural Studies and Structure Activity Relationships for Novel Computationally Designed Non-nucleoside Inhibitors and Their Interactions With HIV-1 Reverse Transcriptase.
Front Mol Biosci, 9, 2022
7SEP
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BU of 7sep by Molmil
Cryo-EM Structure of the RT component of the HIV-1 Pol Polyprotein
分子名称: Gag-Pol polyprotein
著者Lyumkis, D, Passos, D, Arnold, E, Harrison, J.J.E.
登録日2021-10-01
公開日2022-07-27
最終更新日2024-06-05
実験手法ELECTRON MICROSCOPY (3.8 Å)
主引用文献Cryo-EM structure of the HIV-1 Pol polyprotein provides insights into virion maturation.
Sci Adv, 8, 2022
7SR6
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BU of 7sr6 by Molmil
Human Endogenous Retrovirus (HERV-K) reverse transcriptase ternary complex with dsDNA template Primer and dNTP
分子名称: 1,2-ETHANEDIOL, 1,4-DIETHYLENE DIOXIDE, 1-(2-METHOXY-ETHOXY)-2-{2-[2-(2-METHOXY-ETHOXY]-ETHOXY}-ETHANE, ...
著者Baldwin, E.T, Nichols, C.
登録日2021-11-08
公開日2022-07-20
実験手法X-RAY DIFFRACTION (2.62 Å)
主引用文献Human endogenous retrovirus-K (HERV-K) reverse transcriptase (RT) structure and biochemistry reveals remarkable similarities to HIV-1 RT and opportunities for HERV-K-specific inhibition.
Proc.Natl.Acad.Sci.USA, 119, 2022
5VQX
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BU of 5vqx by Molmil
Crystal Structure of HIV-1 Reverse Transcriptase (Y181C) Variant in Complex with 2-chloro-N-(6-cyano-3-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-4-methylnaphthalen-1-yl)-N-methylacetamide (JLJ686), a Non-nucleoside Inhibitor
分子名称: N-(6-cyano-3-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-4-methylnaphthalen-1-yl)-N-methylacetamide, Reverse transcriptase/ribonuclease H, SULFATE ION, ...
著者Chan, A.H, Anderson, K.S.
登録日2017-05-09
公開日2017-08-23
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Covalent inhibitors for eradication of drug-resistant HIV-1 reverse transcriptase: From design to protein crystallography.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
7OT6
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BU of 7ot6 by Molmil
HIV-1 REVERSE TRANSCRIPTASE COMPLEX WITH DNA AND inhibitor RMC-282
分子名称: (R)-N-(1-(6-amino-9H-purin-9-yl)propan-2-yl)-N-(2-phosphonoethyl)glycine, DNA (5'-D(*AP*TP*GP*GP*AP*AP*GP*GP*CP*GP*CP*CP*CP*GP*AP*AP*CP*AP*GP*GP*GP*AP*CP*TP*GP*TP*G)-3'), DNA (5'-D(*CP*AP*GP*TP*CP*CP*CP*TP*GP*TP*TP*CP*GP*GP*(MRG)*CP*GP*CP*CP*(DDG))-3'), ...
著者Martinez, S.E, Singh, A.K, Gu, W, Das, K.
登録日2021-06-09
公開日2021-12-08
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (3.2 Å)
主引用文献Exploring the dNTP -binding site of HIV-1 reverse transcriptase for inhibitor design.
Eur.J.Med.Chem., 225, 2021
7OTX
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BU of 7otx by Molmil
HIV-1 REVERSE TRANSCRIPTASE COMPLEX WITH DNA AND INHIBITOR RMC-257
分子名称: (S)-2-((3-(6-amino-9H-purin-9-yl)propyl)amino)-3-phosphonopropanoic acid, DNA (5'-D(*CP*AP*GP*TP*CP*CP*CP*TP*GP*TP*TP*CP*GP*GP*(MRG)P*CP*GP*CP*CP*(DDG))-3'), DNA (5'-D(P*GP*GP*TP*CP*GP*GP*CP*GP*CP*CP*CP*GP*AP*AP*CP*AP*GP*GP*GP*AP*CP*TP*G)-3'), ...
著者Martinez, S.E, Singh, A.K, Gu, W, Das, K.
登録日2021-06-10
公開日2021-12-08
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (3.45 Å)
主引用文献Exploring the dNTP -binding site of HIV-1 reverse transcriptase for inhibitor design.
Eur.J.Med.Chem., 225, 2021
7OXQ
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BU of 7oxq by Molmil
Crystal structure of HIV-1 reverse transcriptase with a double stranded DNA in complex with fragment 048 at the transient P-pocket.
分子名称: 2-(4-bromanylpyrazol-1-yl)-~{N}-cyclopropyl-~{N}-methyl-ethanamide, CADMIUM ION, DNA (28-MER), ...
著者Martinez, S.E, Singh, A.K, Das, K.
登録日2021-06-22
公開日2021-12-08
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (3.3 Å)
主引用文献Sliding of HIV-1 reverse transcriptase over DNA creates a transient P pocket - targeting P-pocket by fragment screening.
Nat Commun, 12, 2021
7P15
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BU of 7p15 by Molmil
Cryo-EM structure of HIV-1 reverse transcriptase with a DNA aptamer in complex with fragment F04 at the transient P-pocket
分子名称: (1~{R},2~{R})-~{N}-(1~{H}-pyrazol-4-yl)-2-pyridin-3-yl-cyclopropane-1-carboxamide, DNA (37-MER), Reverse transcriptase/ribonuclease H
著者Singh, A.K, Das, K.
登録日2021-07-01
公開日2021-12-08
最終更新日2021-12-22
実験手法ELECTRON MICROSCOPY (3.58 Å)
主引用文献Sliding of HIV-1 reverse transcriptase over DNA creates a transient P pocket - targeting P-pocket by fragment screening.
Nat Commun, 12, 2021
7OUT
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BU of 7out by Molmil
HIV-1 REVERSE TRANSCRIPTASE COMPLEX WITH DNA AND INHIBITOR RMC-264
分子名称: (S)-2-(3-(6-amino-9H-purin-9-yl)propoxy)-3-phosphonopropanoic acid, DNA (5'-D(*CP*AP*GP*TP*CP*CP*CP*TP*GP*TP*TP*CP*GP*GP*(MRG)P*CP*GP*CP*CP*(DDG))-3'), DNA (5'-D(P*GP*GP*TP*CP*GP*GP*CP*GP*CP*CP*CP*GP*AP*AP*CP*AP*GP*GP*GP*AP*CP*TP*G)-3'), ...
著者Martinez, S.E, Singh, A.K, Gu, W, Das, K.
登録日2021-06-13
公開日2021-12-08
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (3.2 Å)
主引用文献Exploring the dNTP -binding site of HIV-1 reverse transcriptase for inhibitor design.
Eur.J.Med.Chem., 225, 2021
7OTK
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BU of 7otk by Molmil
HIV-1 REVERSE TRANSCRIPTASE COMPLEX WITH DNA AND INHIBITOR RMC-233
分子名称: (2~{R})-2-[2-(6-aminopurin-9-yl)ethylamino]-3-phosphono-propanoic acid, DNA (5'-D(*CP*AP*GP*TP*CP*CP*CP*TP*GP*TP*TP*CP*GP*GP*(MRG)*CP*GP*CP*CP*(DDG))-3'), DNA (5'-D(P*GP*GP*TP*CP*GP*GP*CP*GP*CP*CP*CP*GP*AP*AP*CP*AP*GP*GP*GP*AP*CP*TP*G)-3'), ...
著者Martinez, S.E, Singh, A.K, Gu, W, Das, K.
登録日2021-06-10
公開日2021-12-08
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.95 Å)
主引用文献Exploring the dNTP -binding site of HIV-1 reverse transcriptase for inhibitor design.
Eur.J.Med.Chem., 225, 2021
7OZ5
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BU of 7oz5 by Molmil
Crystal structure of HIV-1 reverse transcriptase with a double stranded DNA in complex with fragment 166 at the transient P-pocket.
分子名称: (1~{R},2~{R})-2-phenyl-~{N}-(1,3-thiazol-2-yl)cyclopropane-1-carboxamide, CADMIUM ION, DNA (28-MER), ...
著者Martinez, S.E, Singh, A.K, Das, K.
登録日2021-06-25
公開日2021-12-08
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (3.37 Å)
主引用文献Sliding of HIV-1 reverse transcriptase over DNA creates a transient P pocket - targeting P-pocket by fragment screening.
Nat Commun, 12, 2021
7OTA
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BU of 7ota by Molmil
HIV-1 REVERSE TRANSCRIPTASE COMPLEX WITH DNA AND INHIBITOR RMC-230
分子名称: ((2-(6-amino-9H-purin-9-yl)ethyl)-L-seryl)phosphoramidic acid, DNA (5'-D(*CP*AP*GP*TP*CP*CP*CP*TP*GP*TP*TP*CP*GP*GP*(MRG)*CP*GP*CP*CP*(DDG))-3'), DNA (5'-D(P*GP*GP*TP*CP*GP*GP*CP*GP*CP*CP*CP*GP*AP*AP*CP*AP*GP*GP*GP*AP*CP*TP*G)-3'), ...
著者Martinez, S.E, Singh, A.K, Gu, W, Das, K.
登録日2021-06-09
公開日2021-12-08
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (3 Å)
主引用文献Exploring the dNTP -binding site of HIV-1 reverse transcriptase for inhibitor design.
Eur.J.Med.Chem., 225, 2021
7OTN
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BU of 7otn by Molmil
HIV-1 REVERSE TRANSCRIPTASE COMPLEX WITH DNA AND INHIBITOR RMC-247
分子名称: (S)-2-((2-(6-amino-9H-purin-9-yl)ethyl)amino)-3-phosphonopropanoic acid, DNA (5'-D(*CP*AP*GP*TP*CP*CP*CP*TP*GP*TP*TP*CP*GP*GP*(MRG)P*CP*GP*CP*CP*(DDG))-3'), DNA (5'-D(P*GP*GP*TP*CP*GP*GP*CP*GP*CP*CP*CP*GP*AP*AP*CP*AP*GP*GP*GP*AP*CP*TP*G)-3'), ...
著者Martinez, S.E, Singh, A.K, Gu, W, Das, K.
登録日2021-06-10
公開日2021-12-08
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (3.4 Å)
主引用文献Exploring the dNTP -binding site of HIV-1 reverse transcriptase for inhibitor design.
Eur.J.Med.Chem., 225, 2021
7OZW
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BU of 7ozw by Molmil
Cryo-EM structure of HIV-1 reverse transcriptase with a DNA aptamer in complex with fragment 166 at the transient P-pocket
分子名称: (1~{R},2~{R})-2-phenyl-~{N}-(1,3-thiazol-2-yl)cyclopropane-1-carboxamide, DNA (37-MER), Reverse transcriptase/ribonuclease H
著者Singh, A.K, Das, K.
登録日2021-06-28
公開日2021-12-08
最終更新日2021-12-22
実験手法ELECTRON MICROSCOPY (3.38 Å)
主引用文献Sliding of HIV-1 reverse transcriptase over DNA creates a transient P pocket - targeting P-pocket by fragment screening.
Nat Commun, 12, 2021
7OZ2
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BU of 7oz2 by Molmil
Crystal structure of HIV-1 reverse transcriptase with a double stranded DNA showing a transient P-pocket
分子名称: CADMIUM ION, DNA (28-MER), DNA (5'-D(*AP*CP*AP*GP*TP*CP*CP*CP*TP*GP*TP*TP*CP*GP*GP*GP*CP*GP*CP*CP*G)-3'), ...
著者Martinez, S.E, Singh, A.K, Das, K.
登録日2021-06-25
公開日2021-12-08
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.85 Å)
主引用文献Sliding of HIV-1 reverse transcriptase over DNA creates a transient P pocket - targeting P-pocket by fragment screening.
Nat Commun, 12, 2021
7OTZ
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BU of 7otz by Molmil
HIV-1 REVERSE TRANSCRIPTASE COMPLEX WITH DNA AND INHIBITOR RMC-259
分子名称: (S)-2-(2-(6-amino-9H-purin-9-yl)ethoxy)-3-phosphonopropanoic acid, DNA (5'-D(*CP*AP*GP*TP*CP*CP*CP*TP*GP*TP*TP*CP*GP*GP*(MRG)P*CP*GP*CP*CP*(DDG))-3'), DNA (5'-D(P*GP*GP*TP*CP*GP*GP*CP*GP*CP*CP*CP*GP*AP*AP*CP*AP*GP*GP*GP*AP*CP*TP*G)-3'), ...
著者Martinez, S.E, Singh, A.K, Gu, W, Das, K.
登録日2021-06-10
公開日2021-12-08
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (3.1 Å)
主引用文献Exploring the dNTP -binding site of HIV-1 reverse transcriptase for inhibitor design.
Eur.J.Med.Chem., 225, 2021
5VQT
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BU of 5vqt by Molmil
Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 2-chloro-N-(6-cyano-3-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-4-methylnaphthalen-1-yl)-N-methylacetamide (JLJ686), a Non-nucleoside Inhibitor
分子名称: 2-chloro-N-(6-cyano-3-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-4-methylnaphthalen-1-yl)-N-methylacetamide, Reverse transcriptase/ribonuclease H, SULFATE ION, ...
著者Chan, A.H, Czyzyk, D.J, Anderson, K.S.
登録日2017-05-09
公開日2017-08-23
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.556 Å)
主引用文献Covalent inhibitors for eradication of drug-resistant HIV-1 reverse transcriptase: From design to protein crystallography.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
5VQV
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BU of 5vqv by Molmil
Crystal Structure of HIV-1 Reverse Transcriptase (Y181C) Variant in Complex with N-(6-cyano-3-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-4-methylnaphthalen-1-yl)-N-methylacrylamide (JLJ684), a Non-nucleoside Inhibitor
分子名称: N-(6-cyano-3-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-4-methylnaphthalen-1-yl)-N-methylpropanamide, Reverse transcriptase/ribonuclease H, SULFATE ION, ...
著者Chan, A.H, Anderson, K.S.
登録日2017-05-09
公開日2017-08-23
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.58 Å)
主引用文献Covalent inhibitors for eradication of drug-resistant HIV-1 reverse transcriptase: From design to protein crystallography.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
5VQQ
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BU of 5vqq by Molmil
Crystal Structure of HIV-1 Reverse Transcriptase in Complex with N-(6-cyano-3-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-4-methylnaphthalen-1-yl)-2-fluoro-N-methylacetamide (JLJ683), a Non-nucleoside Inhibitor
分子名称: N-(6-cyano-3-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-4-methylnaphthalen-1-yl)-2-fluoro-N-methylacetamide, Reverse transcriptase/ribonuclease H, SULFATE ION, ...
著者Chan, A.H, Anderson, K.S.
登録日2017-05-09
公開日2017-08-23
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.55 Å)
主引用文献Covalent inhibitors for eradication of drug-resistant HIV-1 reverse transcriptase: From design to protein crystallography.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017

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