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PDB: 516 件
3M8Q
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BU of 3m8q by Molmil
HIV-1 RT with AMINOPYRIMIDINE NNRTI
分子名称: 3,5-dimethyl-4-{[2-({1-[4-(methylsulfonyl)benzyl]piperidin-4-yl}amino)pyrimidin-4-yl]oxy}benzonitrile, Reverse transcriptase/ribonuclease H, p51 RT
著者Harris, S.F, Villasenor, A.
登録日2010-03-18
公開日2010-05-19
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献Discovery of piperidin-4-yl-aminopyrimidines as HIV-1 reverse transcriptase inhibitors. N-benzyl derivatives with broad potency against resistant mutant viruses.
Bioorg.Med.Chem.Lett., 20, 2010
3MEG
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BU of 3meg by Molmil
HIV-1 K103N Reverse Transcriptase in Complex with TMC278
分子名称: 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, SULFATE ION, p51 Reverse transcriptase, ...
著者Lansdon, E.B.
登録日2010-03-31
公開日2010-05-12
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Crystal Structures of HIV-1 Reverse Transcriptase with Etravirine (TMC125) and Rilpivirine (TMC278): Implications for Drug Design.
J.Med.Chem., 53, 2010
3MEC
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BU of 3mec by Molmil
HIV-1 Reverse Transcriptase in Complex with TMC125
分子名称: 4-({6-AMINO-5-BROMO-2-[(4-CYANOPHENYL)AMINO]PYRIMIDIN-4-YL}OXY)-3,5-DIMETHYLBENZONITRILE, SULFATE ION, p51 Reverse transcriptase, ...
著者Lansdon, E.B.
登録日2010-03-31
公開日2010-05-12
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Crystal Structures of HIV-1 Reverse Transcriptase with Etravirine (TMC125) and Rilpivirine (TMC278): Implications for Drug Design.
J.Med.Chem., 53, 2010
3NBP
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BU of 3nbp by Molmil
HIV-1 reverse transcriptase with aminopyrimidine inhibitor 2
分子名称: 4-(4-{[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino}piperidin-1-yl)benzenesulfonamide, MANGANESE (II) ION, Reverse transcriptase/ribonuclease H, ...
著者Harris, S.F, Villasenor, A.G.
登録日2010-06-03
公開日2010-08-18
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (2.95 Å)
主引用文献Discovery of piperidin-4-yl-aminopyrimidines as HIV-1 reverse transcriptase inhibitors. N-benzyl derivatives with broad potency against resistant mutant viruses.
Bioorg.Med.Chem.Lett., 20, 2010
4I2P
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BU of 4i2p by Molmil
Crystal structure of HIV-1 reverse transcriptase in complex with rilpivirine (TMC278) based analogue
分子名称: (2E)-3-[4-({6-[(4-methoxyphenyl)amino]-7H-purin-2-yl}amino)-3,5-dimethylphenyl]prop-2-enenitrile, Gag-Pol polyprotein
著者Patel, D, Bauman, J.D, Das, K, Arnold, E.
登録日2012-11-22
公開日2013-01-16
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.2964 Å)
主引用文献A comparison of the ability of rilpivirine (TMC278) and selected analogues to inhibit clinically relevant HIV-1 reverse transcriptase mutants.
Retrovirology, 9, 2012
4I7F
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BU of 4i7f by Molmil
HIV-1 Reverse Transcriptase in complex with a phosphonate analog of nevirapine
分子名称: CHLORIDE ION, MAGNESIUM ION, Reverse transcriptase, ...
著者Lansdon, E.B, Parrish, J.
登録日2012-11-30
公開日2013-02-20
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Synthesis and biological evaluation of phosphonate analogues of nevirapine.
Bioorg.Med.Chem.Lett., 23, 2013
4I2Q
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BU of 4i2q by Molmil
Crystal structure of K103N/Y181C mutant of HIV-1 reverse transcriptase in complex with rilpivirine (TMC278) analogue
分子名称: (2E)-3-(4-{[6-(1,3-benzothiazol-5-ylamino)-9H-purin-2-yl]amino}-3,5-dimethylphenyl)prop-2-enenitrile, 1,2-ETHANEDIOL, Gag-Pol polyprotein
著者Patel, D, Bauman, J.D, Das, K, Arnold, E.
登録日2012-11-22
公開日2013-01-16
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.7004 Å)
主引用文献A comparison of the ability of rilpivirine (TMC278) and selected analogues to inhibit clinically relevant HIV-1 reverse transcriptase mutants.
Retrovirology, 9, 2012
4ICL
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BU of 4icl by Molmil
HIV-1 reverse transcriptase with bound fragment at the incoming dNTP binding site
分子名称: 4-(4-methylpiperazin-1-yl)benzoic acid, 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, DIMETHYL SULFOXIDE, ...
著者Bauman, J.D, Patel, D, Arnold, E.
登録日2012-12-10
公開日2013-02-06
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Detecting Allosteric Sites of HIV-1 Reverse Transcriptase by X-ray Crystallographic Fragment Screening.
J.Med.Chem., 56, 2013
4IG0
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BU of 4ig0 by Molmil
HIV-1 reverse transcriptase with bound fragment at the 507 site
分子名称: 2-({[2-(3,4-dihydroquinolin-1(2H)-yl)-2-oxoethyl](methyl)amino}methyl)quinazolin-4(1H)-one, DIMETHYL SULFOXIDE, P51 RT, ...
著者Bauman, J.D, Patel, D, Arnold, E.
登録日2012-12-15
公開日2013-02-06
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Detecting Allosteric Sites of HIV-1 Reverse Transcriptase by X-ray Crystallographic Fragment Screening.
J.Med.Chem., 56, 2013
4IG3
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BU of 4ig3 by Molmil
HIV-1 reverse transcriptase with bound fragment near Knuckles site
分子名称: (5S)-6,6-dimethyl-5-[(6R)-8-oxo-6,8-dihydrofuro[3,4-e][1,3]benzodioxol-6-yl]-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-6-ium, 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, DIMETHYL SULFOXIDE, ...
著者Bauman, J.D, Patel, D, Arnold, E.
登録日2012-12-15
公開日2013-02-06
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Detecting Allosteric Sites of HIV-1 Reverse Transcriptase by X-ray Crystallographic Fragment Screening.
J.Med.Chem., 56, 2013
4IFY
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BU of 4ify by Molmil
HIV-1 reverse transcriptase with bound fragment at the Knuckles site
分子名称: 1-[4-(trifluoromethoxy)phenyl]methanamine, 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, DIMETHYL SULFOXIDE, ...
著者Bauman, J.D, Patel, D, Arnold, E.
登録日2012-12-15
公開日2013-02-06
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Detecting Allosteric Sites of HIV-1 Reverse Transcriptase by X-ray Crystallographic Fragment Screening.
J.Med.Chem., 56, 2013
4IDK
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BU of 4idk by Molmil
HIV-1 reverse transcriptase with bound fragment at the 428 site
分子名称: 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, DIMETHYL SULFOXIDE, MAGNESIUM ION, ...
著者Bauman, J.D, Patel, D, Arnold, E.
登録日2012-12-12
公開日2013-02-06
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Detecting Allosteric Sites of HIV-1 Reverse Transcriptase by X-ray Crystallographic Fragment Screening.
J.Med.Chem., 56, 2013
4IFV
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BU of 4ifv by Molmil
Detecting Allosteric Sites of HIV-1 Reverse Transcriptase by X-Ray Crystallographic Fragment Screening
分子名称: 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, DIMETHYL SULFOXIDE, Exoribonuclease H, ...
著者Bauman, J.D, Patel, D, Fromer, M, Arnold, E.
登録日2012-12-15
公開日2013-02-06
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.05 Å)
主引用文献Detecting Allosteric Sites of HIV-1 Reverse Transcriptase by X-ray Crystallographic Fragment Screening.
J.Med.Chem., 56, 2013
4ID5
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BU of 4id5 by Molmil
HIV-1 reverse transcriptase with bound fragment at the RNase H primer grip site
分子名称: 1-methyl-5-phenyl-1H-pyrazole-4-carboxylic acid, 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, DIMETHYL SULFOXIDE, ...
著者Bauman, J.D, Patel, D, Arnold, E.
登録日2012-12-11
公開日2013-02-06
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Detecting Allosteric Sites of HIV-1 Reverse Transcriptase by X-ray Crystallographic Fragment Screening.
J.Med.Chem., 56, 2013
3M8P
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BU of 3m8p by Molmil
HIV-1 RT with NNRTI TMC-125
分子名称: 4-({6-AMINO-5-BROMO-2-[(4-CYANOPHENYL)AMINO]PYRIMIDIN-4-YL}OXY)-3,5-DIMETHYLBENZONITRILE, Reverse transcriptase/ribonuclease H, p51 RT
著者Harris, S.F, Villasenor, A.
登録日2010-03-18
公開日2010-05-19
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (2.67 Å)
主引用文献Discovery of piperidin-4-yl-aminopyrimidines as HIV-1 reverse transcriptase inhibitors. N-benzyl derivatives with broad potency against resistant mutant viruses.
Bioorg.Med.Chem.Lett., 20, 2010
3MEE
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BU of 3mee by Molmil
HIV-1 Reverse Transcriptase in Complex with TMC278
分子名称: 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, SULFATE ION, p51 Reverse transcriptase, ...
著者Lansdon, E.B.
登録日2010-03-31
公開日2010-05-12
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Crystal Structures of HIV-1 Reverse Transcriptase with Etravirine (TMC125) and Rilpivirine (TMC278): Implications for Drug Design.
J.Med.Chem., 53, 2010
3HVT
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BU of 3hvt by Molmil
STRUCTURAL BASIS OF ASYMMETRY IN THE HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 REVERSE TRANSCRIPTASE HETERODIMER
分子名称: 11-CYCLOPROPYL-5,11-DIHYDRO-4-METHYL-6H-DIPYRIDO[3,2-B:2',3'-E][1,4]DIAZEPIN-6-ONE, HIV-1 REVERSE TRANSCRIPTASE (SUBUNIT P51), HIV-1 REVERSE TRANSCRIPTASE (SUBUNIT P66)
著者Steitz, T.A, Smerdon, S.J, Jaeger, J, Wang, J, Kohlstaedt, L.A, Chirino, A.J, Friedman, J.M, Rice, P.A.
登録日1994-07-25
公開日1994-10-15
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (2.9 Å)
主引用文献Structure of the binding site for nonnucleoside inhibitors of the reverse transcriptase of human immunodeficiency virus type 1.
Proc.Natl.Acad.Sci.Usa, 91, 1994
3ISN
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BU of 3isn by Molmil
Crystal structure of HIV-1 RT bound to A 6-vinylpyrimidine inhibitor
分子名称: 6-ethenyl-N,N-dimethyl-2-(methylsulfonyl)pyrimidin-4-amine, Reverse transcriptase/ribonuclease H, p51 RT
著者Ennifar, E, Freisz, S, Bec, G, Dumas, P, Botta, M, Radi, M.
登録日2009-08-26
公開日2010-03-16
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Crystal Structure of HIV-1 Reverse Transcriptase Bound to a Non-Nucleoside Inhibitor with a Novel Mechanism of Action
Angew.Chem.Int.Ed.Engl., 49, 2010
3IS9
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BU of 3is9 by Molmil
Crystal structure of the HIV-1 reverse transcriptase (RT) in complex with the alkenyldiarylmethane (ADAM) Non-nucleoside RT Inhibitor dimethyl 3,3'-(6-methoxy-6-oxohex-1-ene-1,1-diyl)bis(5-cyano-6-methoxybenzoate).
分子名称: Reverse transcriptase, Reverse transcriptase/ribonuclease H, dimethyl 3,3'-(6-methoxy-6-oxohex-1-ene-1,1-diyl)bis(5-cyano-6-methoxybenzoate)
著者Ho, W.C, Bauman, J.D, Das, K, Arnold, E.
登録日2009-08-25
公開日2010-04-07
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (2.55 Å)
主引用文献Crystallographic study of a novel subnanomolar inhibitor provides insight on the binding interactions of alkenyldiarylmethanes with human immunodeficiency virus-1 reverse transcriptase.
J.Med.Chem., 52, 2009
3ITH
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BU of 3ith by Molmil
Crystal structure of the HIV-1 reverse transcriptase bound to a 6-vinylpyrimidine inhibitor
分子名称: 6-ethenyl-N,N-dimethyl-2-(methylsulfonyl)pyrimidin-4-amine, Reverse transcriptase/ribonuclease H, p51 RT
著者Freisz, S, Bec, G, Wolff, P, Dumas, P, Radi, M, Botta, M.
登録日2009-08-28
公開日2010-03-16
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Crystal Structure of HIV-1 Reverse Transcriptase Bound to a Non-Nucleoside Inhibitor with a Novel Mechanism of Action
Angew.Chem.Int.Ed.Engl., 49, 2010
3IRX
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BU of 3irx by Molmil
Crystal Structure of HIV-1 reverse transcriptase (RT) in complex with the Non-nucleoside RT Inhibitor (E)-S-Methyl 5-(1-(3,7-Dimethyl-2-oxo-2,3-dihydrobenzo[d]oxazol-5-yl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)pent-1-enyl)-2-methoxy-3-methylbenzothioate.
分子名称: (E)-S-Methyl 5-(1-(3,7-Dimethyl-2-oxo-2,3-dihydrobenzo[d]oxazol-5-yl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)pent-1-enyl)-2-methoxy-3-methy lbenzothioate, Reverse transcriptase, Reverse transcriptase/ribonuclease H
著者Ho, W.C, Arnold, E.
登録日2009-08-24
公開日2010-04-07
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Crystal Structure of HIV-1 reverse transcriptase (RT) in complex with the alkenyldiarylmethane (ADAM) Non-nucleoside RT Inhibitor (E)-S-Methyl 5-(1-(3,7-Dimethyl-2-oxo-2,3-dihydrobenzo[d]oxazol-5-yl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)pent-1-enyl)-2-methoxy-3-methylbenzothioate.
J.Med.Chem., 52, 2009
3IG1
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BU of 3ig1 by Molmil
HIV-1 Reverse Transcriptase with the Inhibitor beta-Thujaplicinol Bound at the RNase H Active Site
分子名称: 2,7-dihydroxy-4-(propan-2-yl)cyclohepta-2,4,6-trien-1-one, HIV-1 Reverse Transcriptase p51 subunit, HIV-1 Reverse Transcriptase p66 subunit, ...
著者Himmel, D.M, Maegley, K.A, Pauly, T.A, Arnold, E.
登録日2009-07-27
公開日2010-01-26
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Structure of HIV-1 reverse transcriptase with the inhibitor beta-Thujaplicinol bound at the RNase H active site.
Structure, 17, 2009
3JYT
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BU of 3jyt by Molmil
K65R mutant HIV-1 reverse transcriptase cross-linked to DS-DNA and complexed with DATP as the incoming nucleotide substrate
分子名称: 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE, DNA (5'-D(*A*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(*A*TP*GP*GP*TP*CP*GP*GP*CP*GP*CP*CP*CP*GP*AP*AP*CP*AP*GP*GP*GP*AP*CP*TP*GP*TP*G)-3'), ...
著者Das, K, Arnold, E.
登録日2009-09-22
公開日2009-10-06
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (3.3 Å)
主引用文献Structural basis for the role of the K65r mutation in HIV-1 reverse transcriptase polymerization, excision antagonism, and tenofovir resistance.
J.Biol.Chem., 284, 2009
3I0R
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BU of 3i0r by Molmil
crystal structure of HIV reverse transcriptase in complex with inhibitor 3
分子名称: Reverse transcriptase/ribonuclease H, S-{2-[(2-chloro-4-sulfamoylphenyl)amino]-2-oxoethyl} 6-methyl-3,4-dihydroquinoline-1(2H)-carbothioate, p51 RT
著者Yan, Y, Prasad, S.
登録日2009-06-25
公開日2009-08-25
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (2.98 Å)
主引用文献Substituted tetrahydroquinolines as potent allosteric inhibitors of reverse transcriptase and its key mutants.
Bioorg.Med.Chem.Lett., 19, 2009
3JSM
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BU of 3jsm by Molmil
K65R mutant HIV-1 reverse transcriptase cross-linked to DS-DNA and complexed with tenofovir-diphosphate as the incoming nucleotide substrate
分子名称: DNA (5'-D(*A*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(*A*TP*GP*GP*TP*CP*GP*GP*CP*GP*CP*CP*CP*GP*AP*AP*CP*AP*GP*GP*GP*AP*CP*TP*GP*TP*G)-3'), HIV-1 REVERSE TRANSCRIPTASE P51 SUBUNIT, ...
著者Das, K, Arnold, E.
登録日2009-09-10
公開日2009-09-29
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (3 Å)
主引用文献Structural basis for the role of the K65r mutation in HIV-1 reverse transcriptase polymerization, excision antagonism, and tenofovir resistance.
J.Biol.Chem., 284, 2009

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