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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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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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: | 2024-10-09 | | 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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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: | 2024-10-23 | | 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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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: | 2024-10-23 | | 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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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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7KRD
 | | Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 4-(3-chloro-5-cyanophenoxy)-3-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenyl sulfurofluoridate (JLJ702) | | Descriptor: | 4-(3-chloro-5-cyanophenoxy)-3-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenyl sulfurofluoridate, HIV-1 REVERSE TRANSCRIPTASE, P51 SUBUNIT, ... | | Authors: | Bertoletti, N, Ippolito, J.A, Jorgensen, W.L, Anderson, K.S. | | Deposit date: | 2020-11-19 | | Release date: | 2021-01-13 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Covalent Inhibition of Wild-Type HIV-1 Reverse Transcriptase Using a Fluorosulfate Warhead.
Acs Med.Chem.Lett., 12, 2021
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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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5HRO
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5HBM
 | | Crystal Structure of a Dihydroxycoumarin RNase H Active-Site Inhibitor in Complex with HIV-1 Reverse Transcriptase | | Descriptor: | (7,8-dihydroxy-2-oxo-2H-chromen-4-yl)acetic acid, 11-CYCLOPROPYL-5,11-DIHYDRO-4-METHYL-6H-DIPYRIDO[3,2-B:2',3'-E][1,4]DIAZEPIN-6-ONE, MANGANESE (II) ION, ... | | Authors: | Kirby, K.A, Sarafianos, S.G. | | Deposit date: | 2015-12-31 | | Release date: | 2016-02-24 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (3.043 Å) | | Cite: | Crystal Structure of a Dihydroxycoumarin RNase H Active-Site Inhibitor in Complex with HIV-1 Reverse Transcriptase
To Be Published
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7KRE
 | | Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 4-((6-cyanonaphthalen-1-yl)oxy)-3-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenyl sulfurofluoridate (JLJ704) | | Descriptor: | 4-[(6-cyanonaphthalen-1-yl)oxy]-3-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenyl sulfurofluoridate, HIV-1 REVERSE TRANSCRIPTASE, P51 SUBUNIT, ... | | Authors: | Bertoletti, N, Ippolito, J.A, Jorgensen, W.L, Anderson, K.S. | | Deposit date: | 2020-11-19 | | Release date: | 2021-01-13 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.728 Å) | | Cite: | Covalent Inhibition of Wild-Type HIV-1 Reverse Transcriptase Using a Fluorosulfate Warhead.
Acs Med.Chem.Lett., 12, 2021
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7KRF
 | | Crystal Structure of HIV-1 Reverse Transcriptase in Complex with (E)-4-(3-(2-cyanovinyl)-5-fluorophenoxy)-3-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenyl sulfurofluoridate (JLJ710) | | Descriptor: | 4-{3-[(E)-2-cyanoethenyl]-5-fluorophenoxy}-3-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenyl sulfurofluoridate, HIV-1 REVERSE TRANSCRIPTASE, P51 SUBUNIT, ... | | Authors: | Bertoletti, N, Ippolito, J.A, Jorgensen, W.L, Anderson, K.S. | | Deposit date: | 2020-11-19 | | Release date: | 2021-01-13 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Covalent Inhibition of Wild-Type HIV-1 Reverse Transcriptase Using a Fluorosulfate Warhead.
Acs Med.Chem.Lett., 12, 2021
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7KRC
 | | Crystal Structure of HIV-1 Reverse Transcriptase in Complex with (E)-4-(3-chloro-5-(2-cyanovinyl)phenoxy)-3-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenyl sulfurofluoridate (JLJ709) | | Descriptor: | 4-{3-chloro-5-[(E)-2-cyanoethenyl]phenoxy}-3-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenyl sulfurofluoridate, HIV-1 REVERSE TRANSCRIPTASE, P51 SUBUNIT, ... | | Authors: | Bertoletti, N, Ippolito, J.A, Jorgensen, W.L, Anderson, K.S. | | Deposit date: | 2020-11-19 | | Release date: | 2021-01-13 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Covalent Inhibition of Wild-Type HIV-1 Reverse Transcriptase Using a Fluorosulfate Warhead.
Acs Med.Chem.Lett., 12, 2021
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5K14
 | | 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
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4I7F
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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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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: | 2024-10-30 | | 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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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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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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7KJX
 | | Structure of HIV-1 reverse transcriptase initiation complex core with nevirapine | | Descriptor: | 11-CYCLOPROPYL-5,11-DIHYDRO-4-METHYL-6H-DIPYRIDO[3,2-B:2',3'-E][1,4]DIAZEPIN-6-ONE, HIV-1 viral RNA fragment, MAGNESIUM ION, ... | | Authors: | Ha, B, Larsen, K.P, Zhang, J, Fu, Z, Montabana, E, Jackson, L.N, Chen, D.H, Puglisi, E.V. | | Deposit date: | 2020-10-26 | | Release date: | 2021-03-17 | | Last modified: | 2024-10-23 | | Method: | ELECTRON MICROSCOPY (3.1 Å) | | Cite: | High-resolution view of HIV-1 reverse transcriptase initiation complexes and inhibition by NNRTI drugs.
Nat Commun, 12, 2021
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7KJV
 | | Structure of HIV-1 reverse transcriptase initiation complex core | | Descriptor: | HIV-1 viral RNA fragment, MAGNESIUM ION, Reverse transcriptase/ribonuclease H, ... | | Authors: | Ha, B, Larsen, K.P, Zhang, J, Fu, Z, Montabana, E, Jackson, L.N, Chen, D.H, Puglisi, E.V. | | Deposit date: | 2020-10-26 | | Release date: | 2021-03-17 | | Last modified: | 2024-10-23 | | Method: | ELECTRON MICROSCOPY (2.8 Å) | | Cite: | High-resolution view of HIV-1 reverse transcriptase initiation complexes and inhibition by NNRTI drugs.
Nat Commun, 12, 2021
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7KJW
 | | Structure of HIV-1 reverse transcriptase initiation complex core with efavirenz | | Descriptor: | (-)-6-CHLORO-4-CYCLOPROPYLETHYNYL-4-TRIFLUOROMETHYL-1,4-DIHYDRO-2H-3,1-BENZOXAZIN-2-ONE, HIV-1 viral RNA fragment, MAGNESIUM ION, ... | | Authors: | Ha, B, Larsen, K.P, Zhang, J, Fu, Z, Montabana, E, Jackson, L.N, Chen, D.H, Puglisi, E.V. | | Deposit date: | 2020-10-26 | | Release date: | 2021-03-17 | | Last modified: | 2024-10-16 | | Method: | ELECTRON MICROSCOPY (2.9 Å) | | Cite: | High-resolution view of HIV-1 reverse transcriptase initiation complexes and inhibition by NNRTI drugs.
Nat Commun, 12, 2021
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7KWU
 | | Crystal Structure of HIV-1 RT in Complex with 16c (K07-15) | | Descriptor: | 1,2-ETHANEDIOL, 4-[(4-{[4-(4-cyano-2,6-dimethylphenoxy)-5-(pyridin-4-yl)pyrimidin-2-yl]amino}piperidin-1-yl)methyl]benzamide, MAGNESIUM ION, ... | | Authors: | Ruiz, F.X, Arnold, E. | | Deposit date: | 2020-12-02 | | Release date: | 2021-03-31 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.02 Å) | | Cite: | 2,4,5-Trisubstituted Pyrimidines as Potent HIV-1 NNRTIs: Rational Design, Synthesis, Activity Evaluation, and Crystallographic Studies.
J.Med.Chem., 64, 2021
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