4IDK
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![BU of 4idk by Molmil](/molmil-images/mine/4idk) | 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
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4IFV
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![BU of 4ifv by Molmil](/molmil-images/mine/4ifv) | 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
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4IFY
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![BU of 4ify by Molmil](/molmil-images/mine/4ify) | 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
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4IG0
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![BU of 4ig0 by Molmil](/molmil-images/mine/4ig0) | 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
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4IG3
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![BU of 4ig3 by Molmil](/molmil-images/mine/4ig3) | 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
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4KFB
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![BU of 4kfb by Molmil](/molmil-images/mine/4kfb) | HIV-1 reverse transcriptase with bound fragment at NNRTI adjacent site | 分子名称: | 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, DIMETHYL SULFOXIDE, P51 RT, ... | 著者 | Bauman, J.D, Patel, D, Arnold, E. | 登録日 | 2013-04-26 | 公開日 | 2013-05-15 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (1.854 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
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4KKO
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![BU of 4kko by Molmil](/molmil-images/mine/4kko) | Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 4-((4-methoxy-6-(2-morpholinoethoxy)-1,3,5-triazin-2-yl)amino)-2-((3-methylbut-2-en-1-yl)oxy)benzonitrile (JLJ513), a non-nucleoside inhibitor | 分子名称: | 4-({4-methoxy-6-[2-(morpholin-4-yl)ethoxy]-1,3,5-triazin-2-yl}amino)-2-(3-methylbutoxy)benzonitrile, HIV-1 reverse transcriptase, p51 subunit, ... | 著者 | Frey, K.M, Anderson, K.S. | 登録日 | 2013-05-06 | 公開日 | 2013-08-14 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (2.89 Å) | 主引用文献 | Extension into the entrance channel of HIV-1 reverse transcriptase-Crystallography and enhanced solubility. Bioorg.Med.Chem.Lett., 23, 2013
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4KO0
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![BU of 4ko0 by Molmil](/molmil-images/mine/4ko0) | CRYSTAL STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE (RT) IN COMPLEX WITH an anilinylpyrimidine derivative (JLJ-135) | 分子名称: | 1,2-ETHANEDIOL, 4-[(4-methoxypyrimidin-2-yl)amino]-2-[(3-methylbut-2-en-1-yl)oxy]benzonitrile, HIV-1 reverse transcriptase, ... | 著者 | Das, K, Bauman, J.D, Arnold, E. | 登録日 | 2013-05-10 | 公開日 | 2013-08-14 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | 主引用文献 | Extension into the entrance channel of HIV-1 reverse transcriptase-Crystallography and enhanced solubility. Bioorg.Med.Chem.Lett., 23, 2013
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4KV8
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![BU of 4kv8 by Molmil](/molmil-images/mine/4kv8) | Crystal structure of HIV RT in complex with BILR0355BS | 分子名称: | 11-ethyl-5-methyl-8-[2-(1-oxidanylquinolin-4-yl)oxyethyl]dipyrido[3,2-[1,4]diazepin-6-one, HIV Reverse transcriptase P51, HIV Reverse transcriptase P66, ... | 著者 | Coulombe, R. | 登録日 | 2013-05-22 | 公開日 | 2013-07-31 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | N- versus O-alkylation: Utilizing NMR methods to establish reliable primary structure determinations for drug discovery. Bioorg.Med.Chem.Lett., 23, 2013
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4LSL
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![BU of 4lsl by Molmil](/molmil-images/mine/4lsl) | Crystal Structure of HIV-1 Reverse Transcriptase in Complex with (E)-3-(3-(4-chloro-2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)phenyl)acrylonitrile (JLJ476), a non-nucleoside inhibitor | 分子名称: | (2E)-3-(3-{4-chloro-2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}phenyl)prop-2-enenitrile, HIV-1 reverse transcriptase, p51 subunit, ... | 著者 | Frey, K.M, Anderson, K.S. | 登録日 | 2013-07-22 | 公開日 | 2013-12-25 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (2.69 Å) | 主引用文献 | Structure-Based Evaluation of C5 Derivatives in the Catechol Diether Series Targeting HIV-1 Reverse Transcriptase. Chem.Biol.Drug Des., 83, 2014
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4LSN
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![BU of 4lsn by Molmil](/molmil-images/mine/4lsn) | Crystal Structure of HIV-1 Reverse Transcriptase in Complex with (E)-3-(3-bromo-5-(4-chloro-2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)phenyl)acrylonitrile (JLJ518), a non-nucleoside inhibitor | 分子名称: | (2E)-3-(3-bromo-5-{4-chloro-2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}phenyl)prop-2-enenitrile, HIV-1 reverse transcriptase, p51 subunit, ... | 著者 | Gray, W.T, Frey, K.M, Anderson, K.S. | 登録日 | 2013-07-22 | 公開日 | 2013-12-25 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (3.1 Å) | 主引用文献 | Structure-Based Evaluation of C5 Derivatives in the Catechol Diether Series Targeting HIV-1 Reverse Transcriptase. Chem.Biol.Drug Des., 83, 2014
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4MFB
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![BU of 4mfb by Molmil](/molmil-images/mine/4mfb) | Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 8-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)indolizine-2-carbonitrile (JLJ555), a non-nucleoside inhibitor | 分子名称: | 8-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}indolizine-2-carbonitrile, HIV-1 reverse transcriptase, p51 subunit, ... | 著者 | Frey, K.M, Anderson, K.S. | 登録日 | 2013-08-27 | 公開日 | 2013-11-06 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (2.88 Å) | 主引用文献 | Picomolar Inhibitors of HIV Reverse Transcriptase Featuring Bicyclic Replacement of a Cyanovinylphenyl Group. J.Am.Chem.Soc., 135, 2013
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4MH8
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![BU of 4mh8 by Molmil](/molmil-images/mine/4mh8) | |
4NCG
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![BU of 4ncg by Molmil](/molmil-images/mine/4ncg) | Discovery of Doravirine, an orally bioavailable non-nucleoside reverse transcriptase inhibitor potent against a wide range of resistant mutant HIV viruses | 分子名称: | 3-chloro-5-({1-[(4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]-2-oxo-4-(trifluoromethyl)-1,2-dihydropyridin-3-yl}oxy)benzonitrile, Reverse transcriptase/ribonuclease H, p51 RT | 著者 | Yan, Y. | 登録日 | 2013-10-24 | 公開日 | 2014-02-12 | 最終更新日 | 2024-05-22 | 実験手法 | X-RAY DIFFRACTION (2.58 Å) | 主引用文献 | Discovery of MK-1439, an orally bioavailable non-nucleoside reverse transcriptase inhibitor potent against a wide range of resistant mutant HIV viruses. Bioorg.Med.Chem.Lett., 24, 2014
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4O44
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![BU of 4o44 by Molmil](/molmil-images/mine/4o44) | Crystal Structure of HIV-1 Reverse Transcriptase in complex with 4-((4-(mesitylamino)-6-(3-morpholinopropoxy)-1,3,5-triazin-2-yl)amino)benzonitrile (JLJ529), a non-nucleoside inhibitor | 分子名称: | 4-({4-[3-(morpholin-4-yl)propoxy]-6-[(2,4,6-trimethylphenyl)amino]-1,3,5-triazin-2-yl}amino)benzonitrile, HIV-1 reverse transcriptase, p51 subunit, ... | 著者 | Mislak, A.C, Frey, K.M, Anderson, K.S. | 登録日 | 2013-12-18 | 公開日 | 2014-05-21 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (2.889 Å) | 主引用文献 | A mechanistic and structural investigation of modified derivatives of the diaryltriazine class of NNRTIs targeting HIV-1 reverse transcriptase. Biochim.Biophys.Acta, 1840, 2014
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4O4G
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![BU of 4o4g by Molmil](/molmil-images/mine/4o4g) | Crystal Structure of HIV-1 Reverse Transcriptase in complex with 4-((4-(mesitylamino)-1,3,5-triazin-2-yl)amino)benzonitrile (JLJ527), a non-nucleoside inhibitor | 分子名称: | 4-({4-[(2,4,6-trimethylphenyl)amino]-1,3,5-triazin-2-yl}amino)benzonitrile, HIV-1 reverse transcriptase, p51 subunit, ... | 著者 | Mislak, A.C, Frey, K.M. | 登録日 | 2013-12-18 | 公開日 | 2014-11-05 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (2.712 Å) | 主引用文献 | A mechanistic and structural investigation of modified derivatives of the diaryltriazine class of NNRTIs targeting HIV-1 reverse transcriptase. Biochim.Biophys.Acta, 1840, 2014
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4PQU
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![BU of 4pqu by Molmil](/molmil-images/mine/4pqu) | Crystal structure of HIV-1 Reverse Transcriptase in complex with RNA/DNA and dATP | 分子名称: | 1,2-ETHANEDIOL, 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE, 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 | Das, K, Bandwar, R.P, Arnold, E. | 登録日 | 2014-03-04 | 公開日 | 2014-06-18 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (2.508 Å) | 主引用文献 | Structures of HIV-1 RT-RNA/DNA ternary complexes with dATP and nevirapine reveal conformational flexibility of RNA/DNA: insights into requirements for RNase H cleavage. Nucleic Acids Res., 42, 2014
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4PUO
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![BU of 4puo by Molmil](/molmil-images/mine/4puo) | Crystal structure of HIV-1 reverse transcriptase in complex with RNA/DNA and Nevirapine | 分子名称: | 11-CYCLOPROPYL-5,11-DIHYDRO-4-METHYL-6H-DIPYRIDO[3,2-B:2',3'-E][1,4]DIAZEPIN-6-ONE, 5'-D(*A*CP*AP*GP*TP*CP*CP*CP*TP*GP*TP*TP*CP*GP*GP*GP*CP*GP*CP*CP*G)-3', 5'-R(P*AP*UP*GP*GP*UP*CP*GP*GP*CP*GP*CP*CP*CP*GP*AP*AP*CP*AP*GP*GP*GP*AP*CP*UP*GP*UP*G)-3', ... | 著者 | Das, K, Martinez, S.E, Arnold, E. | 登録日 | 2014-03-13 | 公開日 | 2014-06-18 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (2.901 Å) | 主引用文献 | Structures of HIV-1 RT-RNA/DNA ternary complexes with dATP and nevirapine reveal conformational flexibility of RNA/DNA: insights into requirements for RNase H cleavage. Nucleic Acids Res., 42, 2014
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4PWD
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![BU of 4pwd by Molmil](/molmil-images/mine/4pwd) | Crystal structure of HIV-1 reverse transcriptase in complex with bulge-RNA/DNA and Nevirapine | 分子名称: | 11-CYCLOPROPYL-5,11-DIHYDRO-4-METHYL-6H-DIPYRIDO[3,2-B:2',3'-E][1,4]DIAZEPIN-6-ONE, 5'-D(*A*CP*AP*GP*TP*CP*CP*CP*TP*GP*TP*TP*CP*GP*GP*GP*CP*GP*CP*CP*G)-3', 5'-R(*AP*UP*GP*GP*UP*CP*GP*GP*CP*GP*CP*CP*CP*GP*AP*AP*AP*CP*AP*GP*GP*GP*AP*CP*UP*GP*U)-3', ... | 著者 | Das, K, Martinez, S.E, Arnold, E. | 登録日 | 2014-03-19 | 公開日 | 2014-06-18 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (3 Å) | 主引用文献 | Structures of HIV-1 RT-RNA/DNA ternary complexes with dATP and nevirapine reveal conformational flexibility of RNA/DNA: insights into requirements for RNase H cleavage. Nucleic Acids Res., 42, 2014
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4Q0B
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![BU of 4q0b by Molmil](/molmil-images/mine/4q0b) | Crystal structure of HIV-1 reverse transcriptase in complex with gap-RNA/DNA and Nevirapine | 分子名称: | 11-CYCLOPROPYL-5,11-DIHYDRO-4-METHYL-6H-DIPYRIDO[3,2-B:2',3'-E][1,4]DIAZEPIN-6-ONE, 5'-D(*A*CP*AP*GP*TP*CP*CP*CP*TP*GP*TP*TP*CP*GP*GP*GP*CP*GP*CP*CP*G)-3', 5'-R(*AP*UP*GP*GP*UP*CP*GP*GP*CP*GP*CP*CP*CP*G)-3', ... | 著者 | Das, K, Martinez, S.E, Arnold, E. | 登録日 | 2014-04-01 | 公開日 | 2014-06-18 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (3.3 Å) | 主引用文献 | Structures of HIV-1 RT-RNA/DNA ternary complexes with dATP and nevirapine reveal conformational flexibility of RNA/DNA: insights into requirements for RNase H cleavage. Nucleic Acids Res., 42, 2014
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4QAG
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![BU of 4qag by Molmil](/molmil-images/mine/4qag) | Structure of a dihydroxycoumarin active-site inhibitor in complex with the RNASE H domain of HIV-1 reverse transcriptase | 分子名称: | (7,8-dihydroxy-2-oxo-2H-chromen-4-yl)acetic acid, MANGANESE (II) ION, Reverse transcriptase/ribonuclease H | 著者 | Himmel, D.M, Ho, W.C, Arnold, E. | 登録日 | 2014-05-04 | 公開日 | 2014-06-04 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (1.712 Å) | 主引用文献 | Structure of a Dihydroxycoumarin Active-Site Inhibitor in Complex with the RNase H Domain of HIV-1 Reverse Transcriptase and Structure-Activity Analysis of Inhibitor Analogs. J.Mol.Biol., 426, 2014
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4R5P
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![BU of 4r5p by Molmil](/molmil-images/mine/4r5p) | Crystal structure of HIV-1 reverse transcriptase (RT) with DNA and a nucleoside triphosphate mimic alpha-carboxy nucleoside phosphonate inhibitor | 分子名称: | 5'-D(*CP*AP*GP*TP*CP*CP*CP*TP*GP*TP*TP*CP*GP*GP*(MRG)P*CP*GP*CP*CP*G)-3', 5'-D(*TP*GP*GP*AP*CP*GP*GP*CP*GP*CP*CP*CP*GP*AP*AP*CP*AP*GP*GP*GP*AP*CP*TP*G)-3', HIV-1 reverse transcriptase, ... | 著者 | Das, K, Martinez, S.E, Arnold, E. | 登録日 | 2014-08-21 | 公開日 | 2015-03-11 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (2.894 Å) | 主引用文献 | Alpha-carboxy nucleoside phosphonates as universal nucleoside triphosphate mimics. Proc.Natl.Acad.Sci.USA, 112, 2015
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4RW4
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![BU of 4rw4 by Molmil](/molmil-images/mine/4rw4) | Crystal Structure of HIV-1 Reverse Transcriptase (K103N,Y181C) variant in complex with (E)-3-(3-chloro-5-(4-chloro-2-(2-(2,4-dioxo-3,4- dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)phenyl)acrylonitrile (JLJ494), a Non-nucleoside Inhibitor | 分子名称: | (2E)-3-(3-chloro-5-{4-chloro-2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}phenyl)prop-2-enenitrile, Reverse transcriptase/ribonuclease H, p51 subunit, ... | 著者 | Frey, K.M, Anderson, K.S. | 登録日 | 2014-12-01 | 公開日 | 2015-04-29 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (2.674 Å) | 主引用文献 | Structure-Based Evaluation of Non-nucleoside Inhibitors with Improved Potency and Solubility That Target HIV Reverse Transcriptase Variants. J.Med.Chem., 58, 2015
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4RW6
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![BU of 4rw6 by Molmil](/molmil-images/mine/4rw6) | Crystal Structure of HIV-1 Reverse Transcriptase (Y181C) variant in complex with (E)-3-(3-chloro-5-(4-chloro-2-(2-(2,4-dioxo-3,4- dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)phenyl)acrylonitrile (JLJ494), a Non-nucleoside Inhibitor | 分子名称: | (2E)-3-(3-chloro-5-{4-chloro-2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}phenyl)prop-2-enenitrile, Reverse transcriptase/ribonuclease H, p51 subunit, ... | 著者 | Frey, K.M, Anderson, K.S. | 登録日 | 2014-12-01 | 公開日 | 2015-04-29 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (2.631 Å) | 主引用文献 | Structure-Based Evaluation of Non-nucleoside Inhibitors with Improved Potency and Solubility That Target HIV Reverse Transcriptase Variants. J.Med.Chem., 58, 2015
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4RW7
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![BU of 4rw7 by Molmil](/molmil-images/mine/4rw7) | Crystal Structure of HIV-1 Reverse Transcriptase (K103N, Y181C) variant in complex with (E)-3-(3-chloro-5-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)phenyl)acrylonitrile (JLJ532), a non-nucleoside inhibitor | 分子名称: | (2E)-3-(3-chloro-5-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}phenyl)prop-2-enenitrile, Reverse transcriptase/ribonuclease H, p51 subunit, ... | 著者 | Frey, K.M, Anderson, K.S. | 登録日 | 2014-12-01 | 公開日 | 2015-04-29 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (3.014 Å) | 主引用文献 | Structure-Based Evaluation of Non-nucleoside Inhibitors with Improved Potency and Solubility That Target HIV Reverse Transcriptase Variants. J.Med.Chem., 58, 2015
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