4RHV
 
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1BQN
 | | TYR 188 LEU HIV-1 RT/HBY 097 | | Descriptor: | (S)-4-ISOPROPOXYCARBONYL-6-METHOXY-3-METHYLTHIOMETHYL-3,4-DIHYDROQUINOXALIN-2(1H)-THIONE, REVERSE TRANSCRIPTASE | | Authors: | Hsiou, Y, Das, K, Ding, J, Arnold, E. | | Deposit date: | 1998-08-17 | | Release date: | 1999-01-06 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (3.3 Å) | | Cite: | Structures of Tyr188Leu mutant and wild-type HIV-1 reverse transcriptase complexed with the non-nucleoside inhibitor HBY 097: inhibitor flexibility is a useful design feature for reducing drug resistance.
J.Mol.Biol., 284, 1998
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1BQM
 | | HIV-1 RT/HBY 097 | | Descriptor: | (S)-4-ISOPROPOXYCARBONYL-6-METHOXY-3-METHYLTHIOMETHYL-3,4-DIHYDROQUINOXALIN-2(1H)-THIONE, REVERSE TRANSCRIPTASE | | Authors: | Hsiou, Y, Das, K, Ding, J, Arnold, E. | | Deposit date: | 1998-08-17 | | Release date: | 1999-01-06 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Structures of Tyr188Leu mutant and wild-type HIV-1 reverse transcriptase complexed with the non-nucleoside inhibitor HBY 097: inhibitor flexibility is a useful design feature for reducing drug resistance.
J.Mol.Biol., 284, 1998
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4R5P
 | | Crystal structure of HIV-1 reverse transcriptase (RT) with DNA and a nucleoside triphosphate mimic alpha-carboxy nucleoside phosphonate inhibitor | | Descriptor: | 5'-D(*CP*AP*GP*TP*CP*CP*CP*TP*GP*TP*TP*CP*GP*GP*(MRG)P*CP*GP*CP*CP*G)-3', 5'-D(*TP*GP*GP*AP*CP*GP*GP*CP*GP*CP*CP*CP*GP*AP*AP*CP*AP*GP*GP*GP*AP*CP*TP*G)-3', HIV-1 reverse transcriptase, ... | | Authors: | Das, K, Martinez, S.E, Arnold, E. | | Deposit date: | 2014-08-21 | | Release date: | 2015-03-11 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.894 Å) | | Cite: | Alpha-carboxy nucleoside phosphonates as universal nucleoside triphosphate mimics.
Proc.Natl.Acad.Sci.USA, 112, 2015
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1HRI
 | | STRUCTURE DETERMINATION OF ANTIVIRAL COMPOUND SCH 38057 COMPLEXED WITH HUMAN RHINOVIRUS 14 | | Descriptor: | 1-[6-(2-CHLORO-4-METHYXYPHENOXY)-HEXYL]-IMIDAZOLE, HUMAN RHINOVIRUS 14 COAT PROTEIN (SUBUNIT VP1), HUMAN RHINOVIRUS 14 COAT PROTEIN (SUBUNIT VP2), ... | | Authors: | Zhang, A, Nanni, R.G, Oren, D.A, Arnold, E. | | Deposit date: | 1992-10-01 | | Release date: | 1993-10-31 | | Last modified: | 2023-01-18 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Structure determination of antiviral compound SCH 38057 complexed with human rhinovirus 14.
J.Mol.Biol., 230, 1993
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1HRV
 | | HRV14/SDZ 35-682 COMPLEX | | Descriptor: | 1-[2-HYDROXY-3-(4-CYCLOHEXYL-PHENOXY)-PROPYL]-4-(2-PYRIDYL)-PIPERAZINE, HUMAN RHINOVIRUS 14 COAT PROTEIN (SUBUNIT VP1), HUMAN RHINOVIRUS 14 COAT PROTEIN (SUBUNIT VP2), ... | | Authors: | Oren, D.A, Zhang, A, Arnold, E. | | Deposit date: | 1995-03-02 | | Release date: | 1995-06-03 | | Last modified: | 2023-03-15 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | SDZ 35-682, a new picornavirus capsid-binding agent with potent antiviral activity.
Antiviral Res., 26, 1995
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1HNV
 | | STRUCTURE OF HIV-1 RT(SLASH)TIBO R 86183 COMPLEX REVEALS SIMILARITY IN THE BINDING OF DIVERSE NONNUCLEOSIDE INHIBITORS | | Descriptor: | 5-CHLORO-8-METHYL-7-(3-METHYL-BUT-2-ENYL)-6,7,8,9-TETRAHYDRO-2H-2,7,9A-TRIAZA-BENZO[CD]AZULENE-1-THIONE, HIV-1 REVERSE TRANSCRIPTASE (SUBUNIT P51), HIV-1 REVERSE TRANSCRIPTASE (SUBUNIT P66) | | Authors: | Das, K, Ding, J, Arnold, E. | | Deposit date: | 1995-03-30 | | Release date: | 1995-07-10 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Structure of HIV-1 RT/TIBO R 86183 complex reveals similarity in the binding of diverse nonnucleoside inhibitors.
Nat.Struct.Biol., 2, 1995
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2B5J
 | | Crystal structure of HIV-1 reverse transcriptase (RT) in complex with JANSSEN-R165481 | | Descriptor: | (2E)-3-{3-[(5-ETHYL-3-IODO-6-METHYL-2-OXO-1,2-DIHYDROPYRIDIN-4-YL)OXY]PHENYL}ACRYLONITRILE, MANGANESE (II) ION, Reverse transcriptase P51 SUBUNIT, ... | | Authors: | Himmel, D.H, Das, K, Clark Jr, A.D, Hughes, S.H, Benjahad, A, Oumouch, S, Guillemont, J, Coupa, S, Poncelet, A, Csoka, I, Meyer, C, Andries, K, Mguyen, C.H, Grierson, D.S, Arnold, E. | | Deposit date: | 2005-09-28 | | Release date: | 2005-12-06 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Crystal Structures for HIV-1 Reverse Transcriptase in Complexes with Three Pyridinone Derivatives: A New Class of Non-Nucleoside Inhibitors Effective against a Broad Range of Drug-Resistant Strains.
J.Med.Chem., 48, 2005
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2BAN
 | | Crystal structure of HIV-1 reverse transcriptase (RT) in complex with JANSSEN-R157208 | | Descriptor: | 5-ETHYL-3-[(2-METHOXYETHYL)METHYLAMINO]-6-METHYL-4-(3-METHYLBENZYL)PYRIDIN-2(1H)-ONE, MANGANESE (II) ION, Reverse transcriptase P51 subunit, ... | | Authors: | Das, K, Arnold, E. | | Deposit date: | 2005-10-14 | | Release date: | 2005-12-06 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.95 Å) | | Cite: | Crystal Structures for HIV-1 Reverse Transcriptase in Complexes with Three Pyridinone Derivatives: A New Class of Non-Nucleoside Inhibitors Effective against a Broad Range of Drug-Resistant Strains.
J.Med.Chem., 48, 2005
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2BE2
 | | Crystal structure of HIV-1 reverse transcriptase (RT) in complex with R221239 | | Descriptor: | 4-(3,5-DIMETHYLPHENOXY)-5-(FURAN-2-YLMETHYLSULFANYLMETHYL)-3-IODO-6-METHYLPYRIDIN-2(1H)-ONE, GLYCEROL, MANGANESE (II) ION, ... | | Authors: | Himmel, D.M, Das, K, Clark Jr, A.D, Hughes, S.H, Benjahad, A, Oumouch, S, Guillemont, J, Coupa, S, Poncelet, A, Csoka, I, Meyer, C, Andries, K, Nguyen, C.H, Grierson, D.S, Arnold, E. | | Deposit date: | 2005-10-21 | | Release date: | 2005-12-06 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.43 Å) | | Cite: | Crystal Structures for HIV-1 Reverse Transcriptase in Complexes with Three Pyridinone Derivatives: A New Class of Non-Nucleoside Inhibitors Effective against a Broad Range of Drug-Resistant Strains.
J.Med.Chem., 48, 2005
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1VRH
 | | HRV14/SDZ 880-061 COMPLEX | | Descriptor: | 2-[4-(2H-1,4-BENZOTHIAZINE-3-YL)-PIPERAZINE-1-LY]-1,3-THIAZOLE-4-CARBOXYLIC ACID ETHYLESTER, RHINOVIRUS 14 | | Authors: | Oren, D.A, Zhang, A, Arnold, E. | | Deposit date: | 1996-02-26 | | Release date: | 1997-02-12 | | Last modified: | 2023-03-15 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Synthesis and activity of piperazine-containing antirhinoviral agents and crystal structure of SDZ 880-061 bound to human rhinovirus 14.
J.Mol.Biol., 259, 1996
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2ZD1
 | | Crystal Structure of HIV-1 Reverse Transcriptase (RT) in Complex with TMC278 (Rilpivirine), A Non-nucleoside RT Inhibitor | | Descriptor: | 1,2-ETHANEDIOL, 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, Reverse transcriptase/ribonuclease H, ... | | Authors: | Das, K, Bauman, J.D, Clark Jr, A.D, Shatkin, A.J, Arnold, E. | | Deposit date: | 2007-11-16 | | Release date: | 2008-02-12 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | High-resolution structures of HIV-1 reverse transcriptase/TMC278 complexes: Strategic flexibility explains potency against resistance mutations.
Proc.Natl.Acad.Sci.Usa, 105, 2008
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2ZE2
 | | Crystal structure of L100I/K103N mutant HIV-1 reverse transcriptase (RT) in complex with TMC278 (rilpivirine), a non-nucleoside RT inhibitor | | Descriptor: | 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, Reverse transcriptase/ribonuclease H, p51 RT | | Authors: | Das, K, Bauman, J.D, Clark Jr, A.D, Shatkin, A.J, Arnold, E. | | Deposit date: | 2007-12-05 | | Release date: | 2008-02-12 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | High-resolution structures of HIV-1 reverse transcriptase/TMC278 complexes: Strategic flexibility explains potency against resistance mutations.
Proc.Natl.Acad.Sci.Usa, 105, 2008
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1TVR
 | | HIV-1 RT/9-CL TIBO | | Descriptor: | 4-CHLORO-8-METHYL-7-(3-METHYL-BUT-2-ENYL)-6,7,8,9-TETRAHYDRO-2H-2,7,9A-TRIAZA-BENZO[CD]AZULENE-1-THIONE, REVERSE TRANSCRIPTASE | | Authors: | Das, K, Ding, J, Hsiou, Y, Arnold, E. | | Deposit date: | 1996-04-16 | | Release date: | 1997-03-12 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Crystal structures of 8-Cl and 9-Cl TIBO complexed with wild-type HIV-1 RT and 8-Cl TIBO complexed with the Tyr181Cys HIV-1 RT drug-resistant mutant.
J.Mol.Biol., 264, 1996
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1UWB
 | | TYR 181 CYS HIV-1 RT/8-CL TIBO | | Descriptor: | 5-CHLORO-8-METHYL-7-(3-METHYL-BUT-2-ENYL)-6,7,8,9-TETRAHYDRO-2H-2,7,9A-TRIAZA-BENZO[CD]AZULENE-1-THIONE, REVERSE TRANSCRIPTASE | | Authors: | Das, K, Ding, J, Hsiou, Y, Arnold, E. | | Deposit date: | 1996-11-21 | | Release date: | 1997-05-15 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Crystal structures of 8-Cl and 9-Cl TIBO complexed with wild-type HIV-1 RT and 8-Cl TIBO complexed with the Tyr181Cys HIV-1 RT drug-resistant mutant.
J.Mol.Biol., 264, 1996
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3V81
 | | 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
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3BGR
 | | Crystal structure of K103N/Y181C mutant HIV-1 reverse transcriptase (RT) in complex with TMC278 (Rilpivirine), a non-nucleoside RT inhibitor | | Descriptor: | 1,2-ETHANEDIOL, 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, Reverse transcriptase/ribonuclease H, ... | | Authors: | Das, K, Bauman, J.D, Clark Jr, A.D, Shatkin, A.J, Arnold, E. | | Deposit date: | 2007-11-27 | | Release date: | 2008-02-12 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | High-resolution structures of HIV-1 reverse transcriptase/TMC278 complexes: Strategic flexibility explains potency against resistance mutations.
Proc.Natl.Acad.Sci.Usa, 105, 2008
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3V6D
 | | Crystal structure of HIV-1 reverse transcriptase (RT) cross-linked with AZT-terminated DNA | | Descriptor: | DNA (5'-D(*AP*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'), HIV-1 REVERSE TRANSCRIPTASE P51 subunit, ... | | Authors: | Das, K, Martinez, S.E, Arnold, E. | | Deposit date: | 2011-12-19 | | Release date: | 2012-01-18 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.7048 Å) | | Cite: | HIV-1 reverse transcriptase complex with DNA and nevirapine reveals non-nucleoside inhibition mechanism.
Nat.Struct.Mol.Biol., 19, 2012
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3V4I
 | | Crystal structure of HIV-1 reverse transcriptase (RT) with DNA and AZTTP | | Descriptor: | 3'-AZIDO-3'-DEOXYTHYMIDINE-5'-TRIPHOSPHATE, DNA (5'-D(*AP*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: | 2011-12-15 | | Release date: | 2012-01-18 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.7983 Å) | | Cite: | HIV-1 reverse transcriptase complex with DNA and nevirapine reveals non-nucleoside inhibition mechanism.
Nat.Struct.Mol.Biol., 19, 2012
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1HNI
 | | STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE IN A COMPLEX WITH THE NONNUCLEOSIDE INHIBITOR ALPHA-APA R 95845 AT 2.8 ANGSTROMS RESOLUTION | | Descriptor: | (2-ACETYL-5-METHYLANILINO)(2,6-DIBROMOPHENYL)ACETAMIDE, HIV-1 REVERSE TRANSCRIPTASE (SUBUNIT P51), HIV-1 REVERSE TRANSCRIPTASE (SUBUNIT P66) | | Authors: | Ding, J, Das, K, Arnold, E. | | Deposit date: | 1995-02-28 | | Release date: | 1995-06-03 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structure of HIV-1 reverse transcriptase in a complex with the non-nucleoside inhibitor alpha-APA R 95845 at 2.8 A resolution.
Structure, 3, 1995
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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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4W9S
 | | 2-(4-(1H-tetrazol-5-yl)phenyl)-5-hydroxypyrimidin-4(3H)-one bound to influenza 2009 H1N1 endonuclease | | Descriptor: | 5-hydroxy-2-[4-(1H-tetrazol-5-yl)phenyl]pyrimidin-4(3H)-one, MANGANESE (II) ION, Polymerase acidic protein, ... | | Authors: | Bauman, J.D, Patel, D, Das, K, Arnold, E. | | Deposit date: | 2014-08-27 | | Release date: | 2014-10-01 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Phenyl Substituted 4-Hydroxypyridazin-3(2H)-ones and 5-Hydroxypyrimidin-4(3H)-ones: Inhibitors of Influenza A Endonuclease.
J.Med.Chem., 57, 2014
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2HMI
 | | HIV-1 REVERSE TRANSCRIPTASE/FRAGMENT OF FAB 28/DNA COMPLEX | | Descriptor: | DNA (5'-D(*AP*TP*GP*GP*CP*GP*CP*CP*CP*GP*AP*AP*CP*AP*GP*GP*GP*AP*C)-3'), DNA (5'-D(*GP*TP*CP*CP*CP*TP*GP*TP*TP*CP*GP*GP*GP*CP*GP*CP*CP*A)-3'), FAB FRAGMENT OF MONOCLONAL ANTIBODY 28, ... | | Authors: | Ding, J, Arnold, E. | | Deposit date: | 1998-04-10 | | Release date: | 1998-10-14 | | Last modified: | 2021-11-03 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structure and functional implications of the polymerase active site region in a complex of HIV-1 RT with a double-stranded DNA template-primer and an antibody Fab fragment at 2.8 A resolution.
J.Mol.Biol., 284, 1998
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3QLH
 | | HIV-1 Reverse Transcriptase in Complex with Manicol at the RNase H Active Site and TMC278 (Rilpivirine) at the NNRTI Binding Pocket | | Descriptor: | (2S)-5,7-dihydroxy-9-methyl-2-(prop-1-en-2-yl)-1,2,3,4-tetrahydro-6H-benzo[7]annulen-6-one, 1,2-ETHANEDIOL, 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, ... | | Authors: | Himmel, D.M, Wojtak, K, Bauman, J.D, Arnold, E. | | Deposit date: | 2011-02-02 | | Release date: | 2011-12-21 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Synthesis, activity, and structural analysis of novel alpha-hydroxytropolone inhibitors of human immunodeficiency virus reverse transcriptase-associated ribonuclease H.
J.Med.Chem., 54, 2011
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2IAJ
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