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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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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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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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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1HYS
 | | CRYSTAL STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE IN COMPLEX WITH A POLYPURINE TRACT RNA:DNA | | Descriptor: | 5'-D(*CP*TP*TP*TP*TP*CP*TP*TP*TP*TP*AP*AP*AP*AP*AP*GP*TP*GP*GP*CP*TP*G)-3', 5'-R(*UP*CP*AP*GP*CP*CP*AP*CP*UP*UP*UP*UP*UP*AP*AP*AP*AP*GP*AP*AP*AP*AP*G)-3', FAB-28 MONOCLONAL ANTIBODY FRAGMENT HEAVY CHAIN, ... | | Authors: | Sarafianos, S.G, Das, K, Tantillo, C, Clark Jr, A.D, Ding, J, Whitcomb, J, Boyer, P.L, Hughes, S.H, Arnold, E. | | Deposit date: | 2001-01-22 | | Release date: | 2001-03-26 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Crystal structure of HIV-1 reverse transcriptase in complex with a polypurine tract RNA:DNA.
EMBO J., 20, 2001
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1S9E
 | | 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
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1S9G
 | | 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
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2CW0
 | | Crystal structure of Thermus thermophilus RNA polymerase holoenzyme at 3.3 angstroms resolution | | Descriptor: | DNA-directed RNA polymerase alpha chain, DNA-directed RNA polymerase beta chain, DNA-directed RNA polymerase beta' chain, ... | | Authors: | Tuske, S, Sarafianos, S.G, Wang, X, Hudson, B, Sineva, E, Mukhopadhyay, J, Birktoft, J.J, Leroy, O, Ismail, S, Clark Jr, A.D, Dharia, C, Napoli, A, Laptenko, O, Lee, J, Borukhov, S, Ebright, R.H, Arnold, E. | | Deposit date: | 2005-06-15 | | Release date: | 2005-09-20 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (3.3 Å) | | Cite: | Inhibition of bacterial RNA polymerase by streptolydigin: stabilization of a straight-bridge-helix active-center conformation
Cell(Cambridge,Mass.), 122, 2005
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1N5Y
 | | HIV-1 Reverse Transcriptase Crosslinked to Post-Translocation AZTMP-Terminated DNA (Complex P) | | Descriptor: | 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', 5'-D(*AP*TP*GP*C*TP*AP*GP*GP*CP*GP*CP*CP*CP*GP*AP*AP*CP*AP*GP*GP*GP*AP*CP*TP*GP*TP*G)-3', MAGNESIUM ION, ... | | Authors: | Sarafianos, S.G, Clark Jr, A.D, Das, K, Tuske, S, Birktoft, J.J, Ilankumaran, P, Ramesha, A.R, Sayer, J.M, Jerina, D.M, Boyer, P.L, Hughes, S.H, Arnold, E. | | Deposit date: | 2002-11-07 | | Release date: | 2003-01-28 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Structure of HIV-1 Reverse Transcriptase with Pre-Translocation and Post-Translocation AZTMP-Terminated DNA
Embo J., 21, 2002
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1N6Q
 | | HIV-1 Reverse Transcriptase Crosslinked to pre-translocation AZTMP-terminated DNA (complex N) | | Descriptor: | 5'-D(*A*CP*AP*GP*TP*CP*CP*CP*TP*GP*TP*TP*CP*GP*GP*(MRG)P*CP*GP*CP*CP*AP*(ATM))-3', 5'-D(*AP*T*GP*CP*AP*TP*GP*GP*CP*GP*CP*CP*CP*GP*AP*AP*CP*AP*GP*GP*GP*AP*CP*TP*GP*TP*G)-3', MAGNESIUM ION, ... | | Authors: | Sarafianos, S.G, Clark Jr, A.D, Das, K, Tuske, S, Birktoft, J.J, Ilankumaran, I, Ramesha, A.R, Sayer, J.M, Jerina, D.M, Boyer, P.L, Hughes, S.H, Arnold, E. | | Deposit date: | 2002-11-11 | | Release date: | 2003-01-14 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Structures of HIV-1 Reverse Transcriptase with Pre- and Post-translocation AZTMP-terminated DNA
Embo J., 21, 2002
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1S9R
 | | CRYSTAL STRUCTURE OF ARGININE DEIMINASE COVALENTLY LINKED WITH A REACTION INTERMEDIATE | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ARGININE, Arginine deiminase, ... | | Authors: | Das, K, Buttler, G.H, Kwiatkowski, V, Clark Jr, A.D, Yadav, P, Arnold, E. | | Deposit date: | 2004-02-05 | | Release date: | 2004-04-13 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Crystal Structures of Arginine Deiminase with Covalent Reaction
Intermediates: Implications for Catalytic Mechanism
Structure, 12, 2004
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2I5J
 | | Crystal structure of HIV-1 reverse transcriptase (RT) in complex with DHBNH, an RNASE H inhibitor | | Descriptor: | (E)-3,4-DIHYDROXY-N'-[(2-METHOXYNAPHTHALEN-1-YL)METHYLENE]BENZOHYDRAZIDE, MAGNESIUM ION, Reverse transcriptase/ribonuclease H P51 subunit, ... | | Authors: | Himmel, D.M, Sarafianos, S.G, Knight, J.L, Levy, R.M, Arnold, E. | | Deposit date: | 2006-08-24 | | Release date: | 2006-12-05 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (3.15 Å) | | Cite: | HIV-1 reverse transcriptase structure with RNase H inhibitor dihydroxy benzoyl naphthyl hydrazone bound at a novel site.
Acs Chem.Biol., 1, 2006
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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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3JSM
 | | K65R mutant HIV-1 reverse transcriptase cross-linked to DS-DNA and complexed with tenofovir-diphosphate as the incoming nucleotide substrate | | Descriptor: | DNA (5'-D(*A*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(*A*TP*GP*GP*TP*CP*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, Arnold, E. | | Deposit date: | 2009-09-10 | | Release date: | 2009-09-29 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Structural basis for the role of the K65r mutation in HIV-1 reverse transcriptase polymerization, excision antagonism, and tenofovir resistance.
J.Biol.Chem., 284, 2009
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1HPZ
 | | HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 | | Descriptor: | ALPHA-(2,6-DICHLOROPHENYL)-ALPHA-(2-ACETYL-5-METHYLANILINO)ACETAMIDE, POL POLYPROTEIN | | Authors: | Ding, J, Hsiou, Y, Arnold, E. | | Deposit date: | 2000-12-13 | | Release date: | 2001-05-30 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | The Lys103Asn mutation of HIV-1 RT: a novel mechanism of drug resistance.
J.Mol.Biol., 309, 2001
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1HQE
 | | HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 | | Descriptor: | POL POLYPROTEIN | | Authors: | Ding, J, Hsiou, Y, Arnold, E. | | Deposit date: | 2000-12-15 | | Release date: | 2001-05-30 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | The Lys103Asn mutation of HIV-1 RT: a novel mechanism of drug resistance.
J.Mol.Biol., 309, 2001
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1HQU
 | | HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 | | Descriptor: | (S)-4-ISOPROPOXYCARBONYL-6-METHOXY-3-METHYLTHIOMETHYL-3,4-DIHYDROQUINOXALIN-2(1H)-THIONE, POL POLYPROTEIN | | Authors: | Hsiou, Y, Ding, J, Arnold, E. | | Deposit date: | 2000-12-19 | | Release date: | 2001-05-30 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | The Lys103Asn mutation of HIV-1 RT: a novel mechanism of drug resistance.
J.Mol.Biol., 309, 2001
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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: | 2024-05-22 | | 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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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: | 2024-05-22 | | 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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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: | 2024-11-20 | | 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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4QAG
 | | Structure of a dihydroxycoumarin active-site inhibitor in complex with the RNASE H domain of HIV-1 reverse transcriptase | | Descriptor: | (7,8-dihydroxy-2-oxo-2H-chromen-4-yl)acetic acid, MANGANESE (II) ION, Reverse transcriptase/ribonuclease H | | Authors: | Himmel, D.M, Ho, W.C, Arnold, E. | | Deposit date: | 2014-05-04 | | Release date: | 2014-06-04 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.712 Å) | | Cite: | Structure of a Dihydroxycoumarin Active-Site Inhibitor in Complex with the RNase H Domain of HIV-1 Reverse Transcriptase and Structure-Activity Analysis of Inhibitor Analogs.
J.Mol.Biol., 426, 2014
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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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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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1S6P
 | | 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
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