4B3Q
 
 | | Structures of HIV-1 RT and RNA-DNA Complex Reveal a Unique RT Conformation and Substrate Interface | | Descriptor: | 11-CYCLOPROPYL-5,11-DIHYDRO-4-METHYL-6H-DIPYRIDO[3,2-B:2',3'-E][1,4]DIAZEPIN-6-ONE, P51 RT, PRIMER DNA, ... | | Authors: | Lapkouski, M, Tian, L, Miller, J.T, Le Grice, S.F.J, Yang, W. | | Deposit date: | 2012-07-25 | | Release date: | 2013-01-16 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (5 Å) | | Cite: | Complexes of HIV-1 RT, Nnrti and RNA/DNA Hybrid Reveal a Structure Compatible with RNA Degradation
Nat.Struct.Mol.Biol., 20, 2013
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4B3O
 | | Structures of HIV-1 RT and RNA-DNA Complex Reveal a Unique RT Conformation and Substrate Interface | | Descriptor: | (-)-6-CHLORO-4-CYCLOPROPYLETHYNYL-4-TRIFLUOROMETHYL-1,4-DIHYDRO-2H-3,1-BENZOXAZIN-2-ONE, 5'-D(*CP*GP*TP*AP*TP*GP*CP*CP*TP*AP*TP*AP*GP*TP *TP*AP*TP*TP*GP*TP*GP*GP*CP*C)-3', 5'-R(*AP*UP*GP*AP*3DRP*GP*GP*CP*CP*AP*CP*AP*AP*UP*AP *AP*CP*UP*AP*UP*AP*GP*GP*CP*AP*UP*A)-3', ... | | Authors: | Lapkouski, M, Tian, L, Miller, J.T, Le Grice, S.F.J, Yang, W. | | Deposit date: | 2012-07-25 | | Release date: | 2013-01-16 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (3.3 Å) | | Cite: | Complexes of HIV-1 RT, Nnrti and RNA/DNA Hybrid Reveal a Structure Compatible with RNA Degradation
Nat.Struct.Mol.Biol., 20, 2013
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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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4I2Q
 | | Crystal structure of K103N/Y181C mutant of HIV-1 reverse transcriptase in complex with rilpivirine (TMC278) analogue | | Descriptor: | (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 | | 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 (2.7004 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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4B3P
 | | Structures of HIV-1 RT and RNA-DNA Complex Reveal a Unique RT Conformation and Substrate Interface | | Descriptor: | DNA, P51 RT, REVERSE TRANSCRIPTASE/RIBONUCLEASE H, ... | | Authors: | Lapkouski, M, Tian, L, Miller, J.T, Le Grice, S.F.J, Yang, W. | | Deposit date: | 2012-07-25 | | Release date: | 2013-01-16 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (4.839 Å) | | Cite: | Complexes of HIV-1 RT, Nnrti and RNA/DNA Hybrid Reveal a Structure Compatible with RNA Degradation
Nat.Struct.Mol.Biol., 20, 2013
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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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4ICL
 | | HIV-1 reverse transcriptase with bound fragment at the incoming dNTP binding site | | Descriptor: | 4-(4-methylpiperazin-1-yl)benzoic 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: | 2012-12-10 | | Release date: | 2013-02-06 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.8 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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4IG0
 | | HIV-1 reverse transcriptase with bound fragment at the 507 site | | Descriptor: | 2-({[2-(3,4-dihydroquinolin-1(2H)-yl)-2-oxoethyl](methyl)amino}methyl)quinazolin-4(1H)-one, DIMETHYL SULFOXIDE, P51 RT, ... | | 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 (2.5 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
 | | 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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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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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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4IFV
 | | Detecting Allosteric Sites of HIV-1 Reverse Transcriptase by X-Ray Crystallographic Fragment Screening | | Descriptor: | 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, DIMETHYL SULFOXIDE, Exoribonuclease H, ... | | Authors: | Bauman, J.D, Patel, D, Fromer, M, Arnold, E. | | Deposit date: | 2012-12-15 | | Release date: | 2013-02-06 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.05 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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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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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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4I7F
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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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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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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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4KO0
 | | CRYSTAL STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE (RT) IN COMPLEX WITH an anilinylpyrimidine derivative (JLJ-135) | | Descriptor: | 1,2-ETHANEDIOL, 4-[(4-methoxypyrimidin-2-yl)amino]-2-[(3-methylbut-2-en-1-yl)oxy]benzonitrile, HIV-1 reverse transcriptase, ... | | Authors: | Das, K, Bauman, J.D, Arnold, E. | | Deposit date: | 2013-05-10 | | Release date: | 2013-08-14 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.95 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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4MH8
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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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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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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 | | Descriptor: | (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, ... | | Authors: | 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 (2.69 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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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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4OL8
 | | Ty3 reverse transcriptase bound to DNA/RNA | | Descriptor: | 5'-D(*CP*AP*TP*CP*TP*TP*CP*CP*TP*CP*TP*CP*TP*CP*TP*C)-3', 5'-R(*CP*UP*GP*AP*GP*AP*GP*AP*GP*AP*GP*GP*AP*AP*GP*AP*UP*G)-3', Reverse transcriptase/ribonuclease H, ... | | Authors: | Nowak, E, Miller, J.T, Bona, M.K, Studnicka, J, Szczepanowski, R.H, Jurkowski, J, Le Grice, S.F.J, Nowotny, M. | | Deposit date: | 2014-01-23 | | Release date: | 2014-03-05 | | Last modified: | 2014-04-16 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Ty3 reverse transcriptase complexed with an RNA-DNA hybrid shows structural and functional asymmetry.
Nat.Struct.Mol.Biol., 21, 2014
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