4MH8
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3MEG
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![BU of 3meg by Molmil](/molmil-images/mine/3meg) | HIV-1 K103N Reverse Transcriptase in Complex with TMC278 | Descriptor: | 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, SULFATE ION, p51 Reverse transcriptase, ... | Authors: | Lansdon, E.B. | Deposit date: | 2010-03-31 | Release date: | 2010-05-12 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Crystal Structures of HIV-1 Reverse Transcriptase with Etravirine (TMC125) and Rilpivirine (TMC278): Implications for Drug Design. J.Med.Chem., 53, 2010
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3MEC
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![BU of 3mec by Molmil](/molmil-images/mine/3mec) | HIV-1 Reverse Transcriptase in Complex with TMC125 | Descriptor: | 4-({6-AMINO-5-BROMO-2-[(4-CYANOPHENYL)AMINO]PYRIMIDIN-4-YL}OXY)-3,5-DIMETHYLBENZONITRILE, SULFATE ION, p51 Reverse transcriptase, ... | Authors: | Lansdon, E.B. | Deposit date: | 2010-03-31 | Release date: | 2010-05-12 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Crystal Structures of HIV-1 Reverse Transcriptase with Etravirine (TMC125) and Rilpivirine (TMC278): Implications for Drug Design. J.Med.Chem., 53, 2010
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3M8P
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![BU of 3m8p by Molmil](/molmil-images/mine/3m8p) | HIV-1 RT with NNRTI TMC-125 | Descriptor: | 4-({6-AMINO-5-BROMO-2-[(4-CYANOPHENYL)AMINO]PYRIMIDIN-4-YL}OXY)-3,5-DIMETHYLBENZONITRILE, Reverse transcriptase/ribonuclease H, p51 RT | Authors: | Harris, S.F, Villasenor, A. | Deposit date: | 2010-03-18 | Release date: | 2010-05-19 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.67 Å) | Cite: | 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
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3MEE
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![BU of 3mee by Molmil](/molmil-images/mine/3mee) | HIV-1 Reverse Transcriptase in Complex with TMC278 | Descriptor: | 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, SULFATE ION, p51 Reverse transcriptase, ... | Authors: | Lansdon, E.B. | Deposit date: | 2010-03-31 | Release date: | 2010-05-12 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Crystal Structures of HIV-1 Reverse Transcriptase with Etravirine (TMC125) and Rilpivirine (TMC278): Implications for Drug Design. J.Med.Chem., 53, 2010
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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 | Descriptor: | 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, ... | Authors: | Coulombe, R. | Deposit date: | 2013-05-22 | Release date: | 2013-07-31 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | 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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3M8Q
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![BU of 3m8q by Molmil](/molmil-images/mine/3m8q) | HIV-1 RT with AMINOPYRIMIDINE NNRTI | Descriptor: | 3,5-dimethyl-4-{[2-({1-[4-(methylsulfonyl)benzyl]piperidin-4-yl}amino)pyrimidin-4-yl]oxy}benzonitrile, Reverse transcriptase/ribonuclease H, p51 RT | Authors: | Harris, S.F, Villasenor, A. | Deposit date: | 2010-03-18 | Release date: | 2010-05-19 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | 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
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3MED
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![BU of 3med by Molmil](/molmil-images/mine/3med) | HIV-1 K103N Reverse Transcriptase in Complex with TMC125 | Descriptor: | 4-({6-AMINO-5-BROMO-2-[(4-CYANOPHENYL)AMINO]PYRIMIDIN-4-YL}OXY)-3,5-DIMETHYLBENZONITRILE, CHLORIDE ION, SULFATE ION, ... | Authors: | Lansdon, E.B. | Deposit date: | 2010-03-31 | Release date: | 2010-05-12 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Crystal Structures of HIV-1 Reverse Transcriptase with Etravirine (TMC125) and Rilpivirine (TMC278): Implications for Drug Design. J.Med.Chem., 53, 2010
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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 | Descriptor: | 8-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}indolizine-2-carbonitrile, HIV-1 reverse transcriptase, p51 subunit, ... | Authors: | Frey, K.M, Anderson, K.S. | Deposit date: | 2013-08-27 | Release date: | 2013-11-06 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.88 Å) | Cite: | Picomolar Inhibitors of HIV Reverse Transcriptase Featuring Bicyclic Replacement of a Cyanovinylphenyl Group. J.Am.Chem.Soc., 135, 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 | Descriptor: | 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, DIMETHYL SULFOXIDE, P51 RT, ... | Authors: | Bauman, J.D, Patel, D, Arnold, E. | Deposit date: | 2013-04-26 | Release date: | 2013-05-15 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.854 Å) | Cite: | Detecting Allosteric Sites of HIV-1 Reverse Transcriptase by X-Ray Crystallographic Fragment Screening. J.Med.Chem., 56, 2013
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3NBP
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![BU of 3nbp by Molmil](/molmil-images/mine/3nbp) | HIV-1 reverse transcriptase with aminopyrimidine inhibitor 2 | Descriptor: | 4-(4-{[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino}piperidin-1-yl)benzenesulfonamide, MANGANESE (II) ION, Reverse transcriptase/ribonuclease H, ... | Authors: | Harris, S.F, Villasenor, A.G. | Deposit date: | 2010-06-03 | Release date: | 2010-08-18 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.95 Å) | Cite: | 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
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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 | Descriptor: | (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, ... | Authors: | Gray, W.T, Frey, K.M, Anderson, K.S. | Deposit date: | 2013-07-22 | Release date: | 2013-12-25 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | 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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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 | Descriptor: | 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, ... | Authors: | Frey, K.M, Anderson, K.S. | Deposit date: | 2013-05-06 | Release date: | 2013-08-14 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.89 Å) | Cite: | Extension into the entrance channel of HIV-1 reverse transcriptase-Crystallography and enhanced solubility. Bioorg.Med.Chem.Lett., 23, 2013
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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 | Descriptor: | 4-({4-[(2,4,6-trimethylphenyl)amino]-1,3,5-triazin-2-yl}amino)benzonitrile, HIV-1 reverse transcriptase, p51 subunit, ... | Authors: | Mislak, A.C, Frey, K.M. | Deposit date: | 2013-12-18 | Release date: | 2014-11-05 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.712 Å) | Cite: | 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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3LAM
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![BU of 3lam by Molmil](/molmil-images/mine/3lam) | Crystal structure of HIV-1 reverse transcriptase in complex with N1-propyl pyrimidinedione non-nucleoside inhibitor | Descriptor: | 3-methyl-5-{[5-(1-methylethyl)-2,6-dioxo-3-propyl-1,2,3,6-tetrahydropyrimidin-4-yl]carbonyl}benzonitrile, HIV Reverse transcriptase, SULFATE ION | Authors: | Lansdon, E.B, Mitchell, M.L. | Deposit date: | 2010-01-06 | Release date: | 2010-02-23 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.76 Å) | Cite: | N1-Alkyl pyrimidinediones as non-nucleoside inhibitors of HIV-1 reverse transcriptase. Bioorg.Med.Chem.Lett., 20, 2010
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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 | Descriptor: | 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 | Authors: | Yan, Y. | Deposit date: | 2013-10-24 | Release date: | 2014-02-12 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.58 Å) | Cite: | 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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3LP2
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![BU of 3lp2 by Molmil](/molmil-images/mine/3lp2) | HIV-1 reverse transcriptase with inhibitor | Descriptor: | 3-[4-(diethylamino)phenoxy]-6-(ethoxycarbonyl)-5,8-dihydroxy-7-oxo-7,8-dihydro-1,8-naphthyridin-1-ium, MANGANESE (II) ION, Reverse transcriptase/ribonuclease H, ... | Authors: | Yan, Y, Munshi, S.K, Prasad, G.S, Su, H.P. | Deposit date: | 2010-02-04 | Release date: | 2010-06-09 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Structural basis for the inhibition of RNase H activity of HIV-1 reverse transcriptase by RNase H active site-directed inhibitors. J.Virol., 84, 2010
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4G1Q
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![BU of 4g1q by Molmil](/molmil-images/mine/4g1q) | Crystal structure of HIV-1 reverse transcriptase (RT) in complex with Rilpivirine (TMC278, Edurant), a non-nucleoside rt-inhibiting drug | Descriptor: | 1,2-ETHANEDIOL, 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, MAGNESIUM ION, ... | Authors: | Bauman, J.D, Patel, D, Das, K, Arnold, E. | Deposit date: | 2012-07-11 | Release date: | 2013-02-06 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.51 Å) | Cite: | Snapshot of the equilibrium dynamics of a drug bound to HIV-1 reverse transcriptase. Nat Chem, 5, 2013
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4HKQ
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![BU of 4hkq by Molmil](/molmil-images/mine/4hkq) | XMRV reverse transcriptase in complex with RNA/DNA hybrid | Descriptor: | DNA (5'-D(*TP*GP*GP*AP*AP*TP*CP*A*GP*GP*TP*GP*TP*CP*GP*CP*AP*CP*TP*CP*TP*G)-3'), RNA (5'-R(*AP*AP*CP*AP*GP*AP*GP*UP*GP*CP*GP*AP*CP*AP*CP*CP*UP*GP*AP*UP*UP*CP*CP*AP*U)-3'), Reverse transcriptase/ribonuclease H p80 | Authors: | Nowak, E, Potrzebowski, W, Konarev, P.V, Rausch, J.W, Bona, M.K, Svergun, D.I, Bujnicki, J.M, Le Grice, S.F.J, Nowotny, M. | Deposit date: | 2012-10-15 | Release date: | 2013-02-20 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (3.04 Å) | Cite: | Structural analysis of monomeric retroviral reverse transcriptase in complex with an RNA/DNA hybrid Nucleic Acids Res., 41, 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 | Descriptor: | 1-[4-(trifluoromethoxy)phenyl]methanamine, 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, DIMETHYL SULFOXIDE, ... | Authors: | Bauman, J.D, Patel, D, Arnold, E. | Deposit date: | 2012-12-15 | Release date: | 2013-02-06 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | 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 | Descriptor: | (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, ... | Authors: | Bauman, J.D, Patel, D, Arnold, E. | Deposit date: | 2012-12-15 | Release date: | 2013-02-06 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Detecting Allosteric Sites of HIV-1 Reverse Transcriptase by X-ray Crystallographic Fragment Screening. J.Med.Chem., 56, 2013
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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 | Descriptor: | 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, DIMETHYL SULFOXIDE, MAGNESIUM ION, ... | Authors: | Bauman, J.D, Patel, D, Arnold, E. | Deposit date: | 2012-12-12 | Release date: | 2013-02-06 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Detecting Allosteric Sites of HIV-1 Reverse Transcriptase by X-ray Crystallographic Fragment Screening. J.Med.Chem., 56, 2013
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4H4M
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![BU of 4h4m by Molmil](/molmil-images/mine/4h4m) | Crystal Structure of HIV-1 Reverse Transcriptase 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 | Descriptor: | (2E)-3-(3-chloro-5-{4-chloro-2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}phenyl)prop-2-enenitrile, 1,2-ETHANEDIOL, Reverse transcriptase/ribonuclease H, ... | Authors: | Frey, K.M, Anderson, K.S. | Deposit date: | 2012-09-17 | Release date: | 2012-12-05 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.85 Å) | Cite: | Crystal Structures of HIV-1 Reverse Transcriptase with Picomolar Inhibitors Reveal Key Interactions for Drug Design. J.Am.Chem.Soc., 134, 2012
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4ID5
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![BU of 4id5 by Molmil](/molmil-images/mine/4id5) | HIV-1 reverse transcriptase with bound fragment at the RNase H primer grip site | Descriptor: | 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, ... | Authors: | Bauman, J.D, Patel, D, Arnold, E. | Deposit date: | 2012-12-11 | Release date: | 2013-02-06 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Detecting Allosteric Sites of HIV-1 Reverse Transcriptase by X-ray Crystallographic Fragment Screening. J.Med.Chem., 56, 2013
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4I2P
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![BU of 4i2p by Molmil](/molmil-images/mine/4i2p) | Crystal structure of HIV-1 reverse transcriptase in complex with rilpivirine (TMC278) based analogue | Descriptor: | (2E)-3-[4-({6-[(4-methoxyphenyl)amino]-7H-purin-2-yl}amino)-3,5-dimethylphenyl]prop-2-enenitrile, Gag-Pol polyprotein | Authors: | Patel, D, Bauman, J.D, Das, K, Arnold, E. | Deposit date: | 2012-11-22 | Release date: | 2013-01-16 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.2964 Å) | Cite: | A comparison of the ability of rilpivirine (TMC278) and selected analogues to inhibit clinically relevant HIV-1 reverse transcriptase mutants. Retrovirology, 9, 2012
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