5I42
 
 | | Structure of HIV-1 Reverse Transcriptase in complex with a DNA aptamer, AZTTP, and CA(2+) ion | | Descriptor: | 3'-AZIDO-3'-DEOXYTHYMIDINE-5'-TRIPHOSPHATE, CALCIUM ION, DNA (38-MER), ... | | Authors: | Das, K, Arnold, E. | | Deposit date: | 2016-02-11 | | Release date: | 2016-06-01 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (3.3 Å) | | Cite: | Conformational States of HIV-1 Reverse Transcriptase for Nucleotide Incorporation vs Pyrophosphorolysis-Binding of Foscarnet.
Acs Chem.Biol., 11, 2016
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5J2N
 | | HIV-1 reverse transcriptase in complex with DNA that has incorporated EFdA-MP at the P-(post-translocation) site and dTMP at the N-(pre-translocation) site | | Descriptor: | 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', MAGNESIUM ION, ... | | 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 (2.896 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
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5J2Q
 | | 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
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5J1E
 | | 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
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5J2P
 | | 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
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5J2M
 | | 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
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1DTT
 | | CRYSTAL STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE IN COMPLEX WITH PETT-2 (PETT130A94) | | Descriptor: | HIV-1 RT A-CHAIN, HIV-1 RT B-CHAIN, N-[[3-FLUORO-4-ETHOXY-PYRID-2-YL]ETHYL]-N'-[5-CHLORO-PYRIDYL]-THIOUREA | | Authors: | Ren, J, Diprose, J, Warren, J, Esnouf, R.M, Bird, L.E, Ikemizu, S, Slater, M, Milton, J, Balzarini, J, Stuart, D.I, Stammers, D.K. | | Deposit date: | 2000-01-13 | | Release date: | 2000-04-02 | | Last modified: | 2014-11-12 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Phenylethylthiazolylthiourea (PETT) non-nucleoside inhibitors of HIV-1 and HIV-2 reverse transcriptases. Structural and biochemical analyses.
J.Biol.Chem., 275, 2000
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1DTQ
 | | CRYSTAL STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE IN COMPLEX WITH PETT-1 (PETT131A94) | | Descriptor: | HIV-1 RT A-CHAIN, HIV-1 RT B-CHAIN, N-[[3-FLUORO-4-ETHOXY-PYRID-2-YL]ETHYL]-N'-[5-NITRILOMETHYL-PYRIDYL]-THIOUREA | | Authors: | Ren, J, Diprose, J, Warren, J, Esnouf, R.M, Bird, L.E, Ikemizu, S, Slater, M, Milton, J, Balzarini, J, Stuart, D.I, Stammers, D.K. | | Deposit date: | 2000-01-13 | | Release date: | 2000-03-20 | | Last modified: | 2014-11-12 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Phenylethylthiazolylthiourea (PETT) non-nucleoside inhibitors of HIV-1 and HIV-2 reverse transcriptases. Structural and biochemical analyses.
J.Biol.Chem., 275, 2000
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1DLO
 | | HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 | | Descriptor: | HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 REVERSE TRANSCRIPTASE | | Authors: | Hsiou, Y, Ding, J, Das, K, Hughes, S, Arnold, E. | | Deposit date: | 1996-04-17 | | Release date: | 1996-08-01 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Structure of unliganded HIV-1 reverse transcriptase at 2.7 A resolution: implications of conformational changes for polymerization and inhibition mechanisms.
Structure, 4, 1996
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1EP4
 | | Crystal structure of HIV-1 reverse transcriptase in complex with S-1153 | | Descriptor: | 5-(3,5-DICHLOROPHENYL)THIO-4-ISOPROPYL-1-(PYRIDIN-4-YL-METHYL)-1H-IMIDAZOL-2-YL-METHYL CARBAMATE, HIV-1 REVERSE TRANSCRIPTASE | | Authors: | Ren, J, Nichols, C, Bird, L.E, Fujiwara, T, Suginoto, H, Stuart, D.I, Stammers, D.K. | | Deposit date: | 2000-03-27 | | Release date: | 2000-09-27 | | Last modified: | 2014-11-12 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Binding of the second generation non-nucleoside inhibitor S-1153 to HIV-1 reverse transcriptase involves extensive main chain hydrogen bonding.
J.Biol.Chem., 275, 2000
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1EET
 | | HIV-1 REVERSE TRANSCRIPTASE IN COMPLEX WITH THE INHIBITOR MSC204 | | Descriptor: | 1-(5-BROMO-PYRIDIN-2-YL)-3-[2-(6-FLUORO-2-HYDROXY-3-PROPIONYL-PHENYL)-CYCLOPROPYL]-UREA, HIV-1 REVERSE TRANSCRIPTASE | | Authors: | Hogberg, M, Sahlberg, C, Engelhardt, P, Noreen, R, Kangasmetsa, J, Johansson, N.G, Oberg, B, Vrang, L, Zhang, H, Sahlberg, B.L, Unge, T, Lovgren, S, Fridborg, K, Backbro, K. | | Deposit date: | 2000-02-03 | | Release date: | 2001-02-07 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.73 Å) | | Cite: | Urea-PETT compounds as a new class of HIV-1 reverse transcriptase inhibitors. 3. Synthesis and further structure-activity relationship studies of PETT analogues.
J.Med.Chem., 42, 1999
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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 | | Descriptor: | 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, ... | | Authors: | Mislak, A.C, Frey, K.M, Anderson, K.S. | | Deposit date: | 2013-12-18 | | Release date: | 2014-05-21 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.889 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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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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7U5Z
 | | Crystal Structure of HIV-1 Reverse Transcriptase in Complex with JLJ353 | | Descriptor: | 2-chloro-4-({5-[(2,6-difluorophenyl)methyl]-1,3-oxazol-2-yl}amino)benzonitrile, Reverse transcriptase/ribonuclease H, p51 RT | | Authors: | Hollander, K, Carter, Z, Jorgensen, W.L, Anderson, K.S. | | Deposit date: | 2022-03-03 | | Release date: | 2023-03-15 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Design, synthesis, and biological testing of biphenylmethyloxazole inhibitors targeting HIV-1 reverse transcriptase.
Bioorg.Med.Chem.Lett., 84, 2023
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4PQU
 | | Crystal structure of HIV-1 Reverse Transcriptase in complex with RNA/DNA and dATP | | Descriptor: | 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', ... | | Authors: | Das, K, Bandwar, R.P, Arnold, E. | | Deposit date: | 2014-03-04 | | Release date: | 2014-06-18 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.508 Å) | | Cite: | 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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2RKI
 | | Crystal Structure of HIV-1 Reverse Transcriptase (RT) in Complex with a triazole derived NNRTI | | Descriptor: | 4-benzyl-3-[(2-chlorobenzyl)sulfanyl]-5-thiophen-2-yl-4H-1,2,4-triazole, CHLORIDE ION, GLYCEROL, ... | | Authors: | Lansdon, E.B, Kirschberg, T.A. | | Deposit date: | 2007-10-16 | | Release date: | 2008-04-22 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Triazole derivatives as non-nucleoside inhibitors of HIV-1 reverse transcriptase-structure-activity relationships and crystallographic analysis.
Bioorg.Med.Chem.Lett., 18, 2008
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4PUO
 | | Crystal structure of HIV-1 reverse transcriptase in complex with RNA/DNA and Nevirapine | | Descriptor: | 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', ... | | Authors: | Das, K, Martinez, S.E, Arnold, E. | | Deposit date: | 2014-03-13 | | Release date: | 2014-06-18 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.901 Å) | | Cite: | 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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2RF2
 | | HIV reverse transcriptase in complex with inhibitor 7e (NNRTI) | | Descriptor: | 5-bromo-3-(pyrrolidin-1-ylsulfonyl)-1H-indole-2-carboxamide, Reverse transcriptase/ribonuclease H (EC 2.7.7.49) (EC 2.7.7.7) (EC 3.1.26.4) (p66 RT) | | Authors: | Yan, Y, Prasad, S. | | Deposit date: | 2007-09-27 | | Release date: | 2008-01-01 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Novel indole-3-sulfonamides as potent HIV non-nucleoside reverse transcriptase inhibitors (NNRTIs).
Bioorg.Med.Chem.Lett., 18, 2008
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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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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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4Q0B
 | | Crystal structure of HIV-1 reverse transcriptase in complex with gap-RNA/DNA and Nevirapine | | Descriptor: | 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', ... | | Authors: | Das, K, Martinez, S.E, Arnold, E. | | Deposit date: | 2014-04-01 | | Release date: | 2014-06-18 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (3.3 Å) | | Cite: | 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
 | | Crystal structure of HIV-1 reverse transcriptase in complex with bulge-RNA/DNA and Nevirapine | | Descriptor: | 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', ... | | Authors: | Das, K, Martinez, S.E, Arnold, E. | | Deposit date: | 2014-03-19 | | Release date: | 2014-06-18 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | 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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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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2VG6
 | | Crystal structures of HIV-1 reverse transcriptase complexes with thiocarbamate non-nucleoside inhibitors | | Descriptor: | O-[2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)ethyl] (4-bromophenyl)thiocarbamate, P51 RT, REVERSE TRANSCRIPTASE/RIBONUCLEASE H | | Authors: | Spallarossa, A, Cesarini, S, Ranise, A, Ponassi, M, Unge, T, Bolognesi, M. | | Deposit date: | 2007-11-08 | | Release date: | 2007-12-11 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (3.01 Å) | | Cite: | Crystal Structures of HIV-1 Reverse Transcriptase Complexes with Thiocarbamate Non-Nucleoside Inhibitors.
Biochem.Biophys.Res.Commun., 365, 2008
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