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5J2Q
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BU of 5j2q by Molmil
HIV-1 reverse transcriptase in complex with DNA that has incorporated a mismatched EFdA-MP at the N-(pre-translocation) site
Descriptor: 2'-deoxy-4'-ethynyl-2-fluoroadenosine 5'-(dihydrogen phosphate), DNA (27-MER), DNA (5'-D(*AP*CP*AP*GP*TP*CP*CP*CP*TP*GP*TP*TP*CP*GP*GP*(MRG)P*CP*GP*CP*CP*(6FM)P*(6FM))-3'), ...
Authors:Salie, Z.L, Kirby, K.A, Sarafianos, S.G.
Deposit date:2016-03-29
Release date:2016-08-03
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.789 Å)
Cite:Structural basis of HIV inhibition by translocation-defective RT inhibitor 4'-ethynyl-2-fluoro-2'-deoxyadenosine (EFdA).
Proc.Natl.Acad.Sci.USA, 113, 2016
6ELI
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BU of 6eli by Molmil
Structure of HIV-1 reverse transcriptase (RT) in complex with rilpivirine and an RNase H inhibitor XZ462
Descriptor: 1,2-ETHANEDIOL, 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, Gag-Pol polyprotein, ...
Authors:Das, K, Arnold, E.
Deposit date:2017-09-29
Release date:2018-04-11
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Developing and Evaluating Inhibitors against the RNase H Active Site of HIV-1 Reverse Transcriptase.
J. Virol., 92, 2018
6ECL
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BU of 6ecl by Molmil
Crystal Structure of a 1,2,4-Triazole Allosteric RNase H Inhibitor in Complex with HIV Reverse Transcriptase
Descriptor: 1-[4-methoxy-3-[[5-methyl-4-(phenylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]ethanone, MANGANESE (II) ION, Reverse transcriptase/ribonuclease H
Authors:Kirby, K.A, Sarafianos, S.G.
Deposit date:2018-08-08
Release date:2019-08-21
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.385 Å)
Cite:Crystal Structure of a 1,2,4-Triazole Allosteric RNase H Inhibitor in Complex with HIV Reverse Transcriptase
To be published
5J2M
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BU of 5j2m by Molmil
HIV-1 reverse transcriptase in complex with DNA and EFdA-triphosphate, a translocation-defective RT inhibitor
Descriptor: 2'-deoxy-4'-ethynyl-2-fluoroadenosine 5'-(tetrahydrogen triphosphate), DNA (27-MER), DNA (5'-D(*AP*CP*AP*GP*TP*CP*CP*CP*TP*GP*TP*TP*CP*GP*GP*(MRG)P*CP*GP*CP*CP*G)-3'), ...
Authors:Salie, Z.L, Kirby, K.A, Sarafianos, S.G.
Deposit date:2016-03-29
Release date:2016-08-03
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.432 Å)
Cite:Structural basis of HIV inhibition by translocation-defective RT inhibitor 4'-ethynyl-2-fluoro-2'-deoxyadenosine (EFdA).
Proc.Natl.Acad.Sci.USA, 113, 2016
5J2P
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BU of 5j2p by Molmil
HIV-1 reverse transcriptase in complex with DNA that has incorporated EFdA-MP at the P-(post-translocation) site and a second EFdA-MP at the N-(pre-translocation) site
Descriptor: 2'-deoxy-4'-ethynyl-2-fluoroadenosine 5'-(dihydrogen phosphate), DNA (27-MER), DNA (5'-D(*AP*CP*AP*GP*TP*CP*CP*CP*TP*GP*TP*TP*CP*GP*GP*(MRG)P*CP*GP*CP*CP*(6FM)P*(6FM))-3'), ...
Authors:Salie, Z.L, Kirby, K.A, Sarafianos, S.G.
Deposit date:2016-03-29
Release date:2016-08-03
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.53 Å)
Cite:Structural basis of HIV inhibition by translocation-defective RT inhibitor 4'-ethynyl-2-fluoro-2'-deoxyadenosine (EFdA).
Proc.Natl.Acad.Sci.USA, 113, 2016
5K14
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BU of 5k14 by Molmil
HIV-1 Reverse Transcriptase in complex with a 2,6-difluorophenyl DAPY analog
Descriptor: 4-{[4-(2,6-difluoro-4-methoxybenzene-1-carbonyl)pyrimidin-2-yl]amino}benzonitrile, HIV-1 reverse transcriptase (isolate LW123), HIV-1 reverse transcriptase(isolate HXB2)
Authors:Lansdon, E.B.
Deposit date:2016-05-17
Release date:2016-06-29
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.402 Å)
Cite:Novel (2,6-difluorophenyl)(2-(phenylamino)pyrimidin-4-yl)methanones with restricted conformation as potent non-nucleoside reverse transcriptase inhibitors against HIV-1.
Eur.J.Med.Chem., 122, 2016
2WON
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BU of 2won by Molmil
Crystal Structure of UK-453061 bound to HIV-1 Reverse Transcriptase (wild-type).
Descriptor: 5-{[3,5-diethyl-1-(2-hydroxyethyl)-1H-pyrazol-4-yl]oxy}benzene-1,3-dicarbonitrile, HIV-1 REVERSE TRANSCRIPTASE
Authors:Phillips, C, Irving, S.L, Knoechel, T, Ringrose, H.
Deposit date:2009-07-27
Release date:2010-08-11
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Lersivirine: A Non-Nucleoside Reverse Transcriptase Inhibitor with Activity Against Drug- Resistant Human Immunodeficiency Virus-1.
Antimicrob.Agents Chemother., 54, 2010
6DUH
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BU of 6duh by Molmil
Crystal structure of HIV-1 reverse transcriptase Y181I mutant in complex with non-nucleoside inhibitor 25a
Descriptor: 1,2-ETHANEDIOL, 4-({4-[(4-{4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy}thieno[3,2-d]pyrimidin-2-yl)amino]piperidin-1-yl}methyl)benzene-1-sulfonamide, DIMETHYL SULFOXIDE, ...
Authors:Yang, Y, Nguyen, L.A, Smithline, Z.B, Steitz, T.A.
Deposit date:2018-06-20
Release date:2018-08-01
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.003 Å)
Cite:Structural basis for potent and broad inhibition of HIV-1 RT by thiophene[3,2-d]pyrimidine non-nucleoside inhibitors.
Elife, 7, 2018
5J1E
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BU of 5j1e by Molmil
Crystal Structure of a Hydroxypyridone Carboxylic Acid Active-Site RNase H Inhibitor in Complex with HIV Reverse Transcriptase
Descriptor: 5-hydroxy-4-oxo-1-[(4'-sulfamoyl[1,1'-biphenyl]-4-yl)methyl]-1,4-dihydropyridine-3-carboxylic acid, HIV-1 REVERSE TRANSCRIPTASE P51 DOMAIN, HIV-1 REVERSE TRANSCRIPTASE P66 DOMAIN, ...
Authors:Kirby, K.A, Sarafianos, S.G.
Deposit date:2016-03-29
Release date:2016-06-15
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Design, Synthesis, and Biological Evaluations of Hydroxypyridonecarboxylic Acids as Inhibitors of HIV Reverse Transcriptase Associated RNase H.
J.Med.Chem., 59, 2016
7AHX
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BU of 7ahx by Molmil
HIV-1 REVERSE TRANSCRIPTASE COMPLEX WITH DNA AND D-ASPARTATE TENOFOVIR WITH BOUND MANGANESE
Descriptor: D-Aspartate Tenofovir, 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(*TP*GP*GP*TP*CP*GP*GP*CP*GP*CP*CP*CP*GP*AP*AP*CP*AP*GP*GP*GP*AP*CP*TP*G)-3'), ...
Authors:Gu, W, Martinez, S.E, Nguyen, H, Xu, H, Herdewijn, P, de Jonghe, S, Das, K.
Deposit date:2020-09-25
Release date:2021-01-13
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.73 Å)
Cite:Tenofovir-Amino Acid Conjugates Act as Polymerase Substrates-Implications for Avoiding Cellular Phosphorylation in the Discovery of Nucleotide Analogues.
J.Med.Chem., 64, 2021
7AII
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BU of 7aii by Molmil
HIV-1 REVERSE TRANSCRIPTASE COMPLEX WITH DNA AND L-METHIONINE TENOFOVIR WITH BOUND MANGANESE
Descriptor: 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'), Gag-Pol polyprotein, ...
Authors:Gu, W, Martinez, S.E, Nguyen, H, Xu, H, Herdewijn, P, de Jonghe, S, Das, K.
Deposit date:2020-09-27
Release date:2021-01-13
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.62 Å)
Cite:Tenofovir-Amino Acid Conjugates Act as Polymerase Substrates-Implications for Avoiding Cellular Phosphorylation in the Discovery of Nucleotide Analogues.
J.Med.Chem., 64, 2021
7AIG
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BU of 7aig by Molmil
HIV-1 REVERSE TRANSCRIPTASE COMPLEX WITH DNA AND L-GLUTAMATE TENOFOVIR
Descriptor: 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'), Gag-Pol polyprotein, ...
Authors:Gu, W, Martinez, S.E, Nguyen, H, Xu, H, Herdewijn, P, de Jonghe, S, Das, K.
Deposit date:2020-09-27
Release date:2021-01-13
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.95 Å)
Cite:Tenofovir-Amino Acid Conjugates Act as Polymerase Substrates-Implications for Avoiding Cellular Phosphorylation in the Discovery of Nucleotide Analogues.
J.Med.Chem., 64, 2021
7AIJ
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BU of 7aij by Molmil
HIV-1 REVERSE TRANSCRIPTASE COMPLEX WITH DNA AND L-METHIONINE TENOFOVIR
Descriptor: 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'), Gag-Pol polyprotein, ...
Authors:Gu, W, Martinez, S.E, Nguyen, H, Xu, H, Herdewijn, P, de Jonghe, S, Das, K.
Deposit date:2020-09-27
Release date:2021-01-13
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.95 Å)
Cite:Tenofovir-Amino Acid Conjugates Act as Polymerase Substrates-Implications for Avoiding Cellular Phosphorylation in the Discovery of Nucleotide Analogues.
J.Med.Chem., 64, 2021
7AIF
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BU of 7aif by Molmil
HIV-1 REVERSE TRANSCRIPTASE COMPLEX WITH DNA AND L-GLUTAMATE TENOFOVIR WITH BOUND MANGANESE
Descriptor: 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'), Gag-Pol polyprotein, ...
Authors:Gu, W, Martinez, S.E, Nguyen, H, Xu, H, Herdewijn, P, de Jonghe, S, Das, K.
Deposit date:2020-09-27
Release date:2021-01-13
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.75 Å)
Cite:Tenofovir-Amino Acid Conjugates Act as Polymerase Substrates-Implications for Avoiding Cellular Phosphorylation in the Discovery of Nucleotide Analogues.
J.Med.Chem., 64, 2021
7AID
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BU of 7aid by Molmil
HIV-1 REVERSE TRANSCRIPTASE COMPLEX WITH DNA AND D-ASPARTATE TENOFOVIR
Descriptor: D-Aspartate Tenofovir, 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'), ...
Authors:Gu, W, Martinez, S.E, Nguyen, H, Xu, H, Herdewijn, P, de Jonghe, S, Das, K.
Deposit date:2020-09-26
Release date:2021-01-13
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (3.15 Å)
Cite:Tenofovir-Amino Acid Conjugates Act as Polymerase Substrates-Implications for Avoiding Cellular Phosphorylation in the Discovery of Nucleotide Analogues.
J.Med.Chem., 64, 2021
6DUF
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BU of 6duf by Molmil
Crystal structure of HIV-1 reverse transcriptase V106A/F227L mutant in complex with non-nucleoside inhibitor 25a
Descriptor: 1,2-ETHANEDIOL, 4-({4-[(4-{4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy}thieno[3,2-d]pyrimidin-2-yl)amino]piperidin-1-yl}methyl)benzene-1-sulfonamide, DIMETHYL SULFOXIDE, ...
Authors:Yang, Y, Nguyen, L.A, Smithline, Z.B, Steitz, T.A.
Deposit date:2018-06-20
Release date:2018-08-01
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.963 Å)
Cite:Structural basis for potent and broad inhibition of HIV-1 RT by thiophene[3,2-d]pyrimidine non-nucleoside inhibitors.
Elife, 7, 2018
2YKM
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BU of 2ykm by Molmil
Crystal structure of HIV-1 Reverse Transcriptase (RT) in complex with a Difluoromethylbenzoxazole (DFMB) Pyrimidine Thioether derivative, a non-nucleoside RT inhibitor (NNRTI)
Descriptor: 2-[DIFLUORO-[(4-METHYL-PYRIMIDINYL)-THIO]METHYL]-BENZOXAZOLE, CALCIUM ION, REVERSE TRANSCRIPTASE/RIBONUCLEASE H
Authors:Boyer, J, Arnoult, E, Medebielle, M, Guillemont, J, Unge, T, Unge, J, Jochmans, D.
Deposit date:2011-05-28
Release date:2011-08-17
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Difluoromethylbenzoxazole Pyrimidine Thioether Derivatives: A Novel Class of Potent Non-Nucleoside HIV-1 Reverse Transcriptase Inhibitors.
J.Med.Chem., 54, 2011
2WOM
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BU of 2wom by Molmil
Crystal Structure of UK-453061 bound to HIV-1 Reverse Transcriptase (K103N).
Descriptor: 5-{[3,5-diethyl-1-(2-hydroxyethyl)-1H-pyrazol-4-yl]oxy}benzene-1,3-dicarbonitrile, HIV-1 REVERSE TRANSCRIPTASE
Authors:Phillips, C, Irving, S.L, Knoechel, T, Ringrose, H.
Deposit date:2009-07-27
Release date:2010-08-11
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (3.2 Å)
Cite:Lersivirine, a nonnucleoside reverse transcriptase inhibitor with activity against drug-resistant human immunodeficiency virus type 1.
Antimicrob. Agents Chemother., 54, 2010
1S1X
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BU of 1s1x by Molmil
Crystal structure of V108I mutant HIV-1 reverse transcriptase in complex with nevirapine
Descriptor: 11-CYCLOPROPYL-5,11-DIHYDRO-4-METHYL-6H-DIPYRIDO[3,2-B:2',3'-E][1,4]DIAZEPIN-6-ONE, Reverse transcriptase
Authors:Ren, J, Nichols, C.E, Chamberlain, P.P, Stammers, D.K.
Deposit date:2004-01-07
Release date:2004-06-29
Last modified:2021-11-10
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Crystal structures of HIV-1 reverse transcriptases mutated at codons 100, 106 and 108 and mechanisms of resistance to non-nucleoside inhibitors
J.Mol.Biol., 336, 2004
1S6P
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BU of 1s6p by Molmil
CRYSTAL STRUCTURE OF HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 REVERSE TRANSCRIPTASE (RT) IN COMPLEX WITH JANSSEN-R100943
Descriptor: 1-(4-CYANO-PHENYL)-3-[2-(2,6-DICHLORO-PHENYL)-1-IMINO-ETHYL]-THIOUREA, MAGNESIUM ION, POL polyprotein [Contains: Reverse transcriptase]
Authors:Das, K, Arnold, E.
Deposit date:2004-01-26
Release date:2004-05-11
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Roles of Conformational and Positional Adaptability in Structure-Based Design of TMC125-R165335 (Etravirine) and Related Non-nucleoside Reverse Transcriptase Inhibitors That Are Highly Potent and Effective against Wild-Type and Drug-Resistant HIV-1 Variants
J.Med.Chem., 47, 2004
1S1V
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BU of 1s1v by Molmil
Crystal structure of L100I mutant HIV-1 reverse transcriptase in complex with TNK-651
Descriptor: 6-BENZYL-1-BENZYLOXYMETHYL-5-ISOPROPYL URACIL, Reverse transcriptase
Authors:Ren, J, Nichols, C.E, Chamberlain, P.P, Stammers, D.K.
Deposit date:2004-01-07
Release date:2004-06-29
Last modified:2021-11-10
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Crystal structures of HIV-1 reverse transcriptases mutated at codons 100, 106 and 108 and mechanisms of resistance to non-nucleoside inhibitors
J.Mol.Biol., 336, 2004
1S9E
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BU of 1s9e by Molmil
CRYSTAL STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE (RT) IN COMPLEX WITH JANSSEN-R129385
Descriptor: 4-[4-AMINO-6-(2,6-DICHLORO-PHENOXY)-[1,3,5]TRIAZIN-2-YLAMINO]-BENZONITRILE, POL polyprotein [Contains: Reverse transcriptase], POL polyprotein [Contains:Reverse transcriptase]
Authors:Das, K, Clark Jr, A.D, Ludovici, D.W, Kukla, M.J, Decorte, B, Lewi, P.J, Hughes, S.H, Janssen, P.A, Arnold, E.
Deposit date:2004-02-04
Release date:2004-05-11
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Roles of Conformational and Positional Adaptability in Structure-Based Design of TMC125-R165335 (Etravirine) and Related Non-nucleoside Reverse Transcriptase Inhibitors That Are Highly Potent and Effective against Wild-Type and Drug-Resistant HIV-1 Variants.
J.Med.Chem., 47, 2004
3V81
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BU of 3v81 by Molmil
Crystal structure of HIV-1 reverse transcriptase (RT) with DNA and the nonnucleoside inhibitor nevirapine
Descriptor: 11-CYCLOPROPYL-5,11-DIHYDRO-4-METHYL-6H-DIPYRIDO[3,2-B:2',3'-E][1,4]DIAZEPIN-6-ONE, DNA (5'-D(*A*CP*AP*GP*TP*CP*CP*CP*TP*GP*TP*TP*CP*GP*GP*(MRG)P*CP*GP*CP*CP*(ATM))-3'), 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'), ...
Authors:Das, K, Martinez, S.E, Arnold, E.
Deposit date:2011-12-22
Release date:2012-01-18
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2.8503 Å)
Cite:HIV-1 reverse transcriptase complex with DNA and nevirapine reveals non-nucleoside inhibition mechanism.
Nat.Struct.Mol.Biol., 19, 2012
1S9G
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BU of 1s9g by Molmil
CRYSTAL STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE (RT) IN COMPLEX WITH JANSSEN-R120394.
Descriptor: 4-[4-AMINO-6-(5-CHLORO-1H-INDOL-4-YLMETHYL)-[1,3,5]TRIAZIN-2-YLAMINO]-BENZONITRILE, POL polyprotein [Contains: Reverse transcriptase]
Authors:Das, K, Clark Jr, A.D, Ludovici, D.W, Kukla, M.J, Decorte, B, Lewi, P.J, Hughes, S.H, Janssen, P.A, Arnold, E.
Deposit date:2004-02-04
Release date:2004-05-11
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Roles of Conformational and Positional Adaptability in Structure-Based Design of TMC125-R165335 (Etravirine) and Related Non-nucleoside Reverse Transcriptase Inhibitors That Are Highly Potent and Effective against Wild-Type and Drug-Resistant HIV-1 Variants.
J.Med.Chem., 47, 2004
1S1W
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BU of 1s1w by Molmil
Crystal structure of V106A mutant HIV-1 reverse transcriptase in complex with UC-781
Descriptor: 2-METHYL-FURAN-3-CARBOTHIOIC ACID [4-CHLORO-3-(3-METHYL-BUT-2-ENYLOXY)-PHENYL]-AMIDE, Reverse transcriptase
Authors:Ren, J, Nichols, C.E, Chamberlain, P.P, Stammers, D.K.
Deposit date:2004-01-07
Release date:2004-06-29
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Crystal structures of HIV-1 reverse transcriptases mutated at codons 100, 106 and 108 and mechanisms of resistance to non-nucleoside inhibitors
J.Mol.Biol., 336, 2004

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