8DXE
| HIV-1 reverse transcriptase/rilpivirine with bound fragment 2-amino-6-fluorobenzonitrile at the NNRTI adjacent site | Descriptor: | 1,2-ETHANEDIOL, 2-amino-6-fluorobenzonitrile, 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, ... | Authors: | Chopra, A, Ruiz, F.X, Bauman, J.D, Arnold, E. | Deposit date: | 2022-08-02 | Release date: | 2023-05-31 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Halo Library, a Tool for Rapid Identification of Ligand Binding Sites on Proteins Using Crystallographic Fragment Screening. J.Med.Chem., 66, 2023
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8DXJ
| HIV-1 reverse transcriptase/rilpivirine with bound fragment 1-N-methyl-4-(trifluoromethyl)benzene-1,2-diamine at the NNRTI adjacent site | Descriptor: | 1,2-ETHANEDIOL, 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, DIMETHYL SULFOXIDE, ... | Authors: | Chopra, A, Ruiz, F.X, Bauman, J.D, Arnold, E. | Deposit date: | 2022-08-02 | Release date: | 2023-05-31 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Halo Library, a Tool for Rapid Identification of Ligand Binding Sites on Proteins Using Crystallographic Fragment Screening. J.Med.Chem., 66, 2023
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8FCC
| HIV-1 Reverse Transcriptase in complex with 5-membered bicyclic core NNRTI | Descriptor: | 4-[(9-{4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}-8-oxo-8,9-dihydro-7H-purin-2-yl)amino]benzonitrile, L(+)-TARTARIC ACID, p51 RT, ... | Authors: | Lansdon, E.B. | Deposit date: | 2022-12-01 | Release date: | 2023-02-01 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.57 Å) | Cite: | Design and Synthesis of Novel HIV-1 NNRTIs with Bicyclic Cores and with Improved Physicochemical Properties. J.Med.Chem., 66, 2023
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8FCD
| HIV-1 Reverse Transcriptase in complex with 6-membered bicyclic core NNRTI | Descriptor: | 4-[(8-{4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}-6-oxo-5,6,7,8-tetrahydropteridin-2-yl)amino]benzonitrile, L(+)-TARTARIC ACID, p51 RT, ... | Authors: | Lansdon, E.B. | Deposit date: | 2022-12-01 | Release date: | 2023-02-01 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.57 Å) | Cite: | Design and Synthesis of Novel HIV-1 NNRTIs with Bicyclic Cores and with Improved Physicochemical Properties. J.Med.Chem., 66, 2023
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8FCE
| HIV-1 Reverse Transcriptase in complex with 7-membered bicyclic core NNRTI | Descriptor: | 4-[(9-{4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]benzonitrile, L(+)-TARTARIC ACID, p51 RT, ... | Authors: | Lansdon, E.B. | Deposit date: | 2022-12-01 | Release date: | 2023-02-01 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.77 Å) | Cite: | Design and Synthesis of Novel HIV-1 NNRTIs with Bicyclic Cores and with Improved Physicochemical Properties. J.Med.Chem., 66, 2023
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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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1HMV
| THE STRUCTURE OF UNLIGANDED REVERSE TRANSCRIPTASE FROM THE HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 | Descriptor: | HIV-1 REVERSE TRANSCRIPTASE (SUBUNIT P51), HIV-1 REVERSE TRANSCRIPTASE (SUBUNIT P66), MAGNESIUM ION | Authors: | Rodgers, D.W, Gamblin, S.J, Harris, B.A, Ray, S, Culp, J.S, Hellmig, B, Woolf, D.J, Debouck, C, Harrison, S.C. | Deposit date: | 1994-12-15 | Release date: | 1995-03-31 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | The structure of unliganded reverse transcriptase from the human immunodeficiency virus type 1. Proc.Natl.Acad.Sci.USA, 92, 1995
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1HVU
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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: | 2023-08-09 | 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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3FFI
| HIV-1 RT with pyridone non-nucleoside inhibitor | Descriptor: | 3-chloro-5-({6-[2-(3,4-dihydroisoquinolin-2(1H)-yl)-2-oxoethyl]-3-(dimethylamino)-2-oxo-1,2-dihydropyridin-4-yl}oxy)benzonitrile, RT p51, Reverse transcriptase/ribonuclease H | Authors: | Harris, S.F, Villasenor, A. | Deposit date: | 2008-12-03 | Release date: | 2009-12-15 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Pyridone Diaryl Ether Non-Nucleoside Inhibitors of HIV-1 Reverse Transcriptase To be Published
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3DI6
| HIV-1 RT with pyridazinone non-nucleoside inhibitor | Descriptor: | 6-(4-chloro-2-fluoro-3-phenoxybenzyl)pyridazin-3(2H)-one, Reverse transcriptase/ribonuclease H, p51 RT | Authors: | Harris, S.F, Villasenor, A, Dunten, P. | Deposit date: | 2008-06-19 | Release date: | 2008-08-19 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Discovery and optimization of pyridazinone non-nucleoside inhibitors of HIV-1 reverse transcriptase. Bioorg.Med.Chem.Lett., 18, 2008
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3DRR
| HIV reverse transcriptase Y181C mutant in complex with inhibitor R8e | Descriptor: | 3-{5-[(6-amino-1H-pyrazolo[3,4-b]pyridin-3-yl)methoxy]-2-chlorophenoxy}-5-chlorobenzonitrile, Reverse transcriptase/ribonuclease H, p51 RT | Authors: | Yan, Y. | Deposit date: | 2008-07-11 | Release date: | 2008-10-14 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.89 Å) | Cite: | Discovery of 3-{5-[(6-Amino-1H-pyrazolo[3,4-b]pyridine-3-yl)methoxy]-2-chlorophenoxy}-5-chlorobenzonitrile (MK-4965): A Potent, Orally Bioavailable HIV-1 Non-Nucleoside Reverse Transcriptase Inhibitor with Improved Potency against Key Mutant Viruses. J.Med.Chem., 51, 2008
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3DOL
| Crystal structure of L100I mutant HIV-1 reverse transcriptase in complex with GW695634. | Descriptor: | N-({4-[({4-chloro-2-[(3-chloro-5-cyanophenyl)carbonyl]phenoxy}acetyl)amino]-3-methylphenyl}sulfonyl)propanamide, PHOSPHATE ION, Reverse transcriptase/ribonuclease H, ... | Authors: | Chamberlain, P.P, Ren, J, Stammers, D.K. | Deposit date: | 2008-07-04 | Release date: | 2008-08-12 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structural basis for the improved drug resistance profile of new generation benzophenone non-nucleoside HIV-1 reverse transcriptase inhibitors. J.Med.Chem., 51, 2008
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3DRS
| HIV reverse transcriptase K103N mutant in complex with inhibitor R8D | Descriptor: | 3-chloro-5-[2-chloro-5-(1H-pyrazolo[3,4-b]pyridin-3-ylmethoxy)phenoxy]benzonitrile, Reverse transcriptase/ribonuclease H, p66 RT | Authors: | Yan, Y, Prasad, S. | Deposit date: | 2008-07-11 | Release date: | 2008-10-14 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (3.15 Å) | Cite: | Discovery of 3-{5-[(6-Amino-1H-pyrazolo[3,4-b]pyridine-3-yl)methoxy]-2-chlorophenoxy}-5-chlorobenzonitrile (MK-4965): A Potent, Orally Bioavailable HIV-1 Non-Nucleoside Reverse Transcriptase Inhibitor with Improved Potency against Key Mutant Viruses. J.Med.Chem., 51, 2008
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3DLG
| Crystal structure of hiv-1 reverse transcriptase in complex with GW564511. | Descriptor: | N-{4-[amino(dihydroxy)-lambda~4~-sulfanyl]-2-methylphenyl}-2-(4-chloro-2-{[3-fluoro-5-(trifluoromethyl)phenyl]carbonyl}phenoxy)acetamide, P51 RT, PHOSPHATE ION, ... | Authors: | Ren, J, Chamberlain, P.P, Stammers, D.K. | Deposit date: | 2008-06-27 | Release date: | 2008-08-12 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structural basis for the improved drug resistance profile of new generation benzophenone non-nucleoside HIV-1 reverse transcriptase inhibitors. J.Med.Chem., 51, 2008
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3DYA
| HIV-1 RT with non-nucleoside inhibitor annulated Pyrazole 1 | Descriptor: | 3-[6-bromo-2-fluoro-3-(1H-pyrazolo[3,4-c]pyridazin-3-ylmethyl)phenoxy]-5-chlorobenzonitrile, REVERSE TRANSCRIPTASE/RIBONUCLEASE H, p51 RT | Authors: | Harris, S.F, Villasenor, A. | Deposit date: | 2008-07-25 | Release date: | 2008-11-25 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Design of annulated pyrazoles as inhibitors of HIV-1 reverse transcriptase J.Med.Chem., 51, 2008
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3DOK
| Crystal structure of K103N mutant HIV-1 reverse transcriptase in complex with GW678248. | Descriptor: | 2-{4-chloro-2-[(3-chloro-5-cyanophenyl)carbonyl]phenoxy}-N-(2-methyl-4-sulfamoylphenyl)acetamide, PHOSPHATE ION, Reverse transcriptase/ribonuclease H, ... | Authors: | Chamberlain, P.P, Ren, J, Stammers, D.K. | Deposit date: | 2008-07-04 | Release date: | 2008-08-12 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Structural basis for the improved drug resistance profile of new generation benzophenone non-nucleoside HIV-1 reverse transcriptase inhibitors. J.Med.Chem., 51, 2008
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3DLK
| Crystal Structure of an engineered form of the HIV-1 Reverse Transcriptase, RT69A | Descriptor: | Reverse transcriptase/ribonuclease H, SULFATE ION, p51 RT | Authors: | Ho, W.C, Bauman, J.D, Himmel, D.M, Das, K, Arnold, E. | Deposit date: | 2008-06-27 | Release date: | 2008-10-07 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Crystal engineering of HIV-1 reverse transcriptase for structure-based drug design. Nucleic Acids Res., 36, 2008
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3DMJ
| CRYSTAL STRUCTURE OF HIV-1 V106A and Y181C MUTANT REVERSE TRANSCRIPTASE IN COMPLEX WITH GW564511. | Descriptor: | N-{4-[amino(dihydroxy)-lambda~4~-sulfanyl]-2-methylphenyl}-2-(4-chloro-2-{[3-fluoro-5-(trifluoromethyl)phenyl]carbonyl}phenoxy)acetamide, PHOSPHATE ION, Reverse transcriptase/ribonuclease H, ... | Authors: | Ren, J, Chamberlain, P.P, Stammers, D.K. | Deposit date: | 2008-07-01 | Release date: | 2008-08-12 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Structural basis for the improved drug resistance profile of new generation benzophenone non-nucleoside HIV-1 reverse transcriptase inhibitors. J.Med.Chem., 51, 2008
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3DRP
| HIV reverse transcriptase in complex with inhibitor R8e | Descriptor: | 3-{5-[(6-amino-1H-pyrazolo[3,4-b]pyridin-3-yl)methoxy]-2-chlorophenoxy}-5-chlorobenzonitrile, Reverse transcriptase/ribonuclease H, p51 RT | Authors: | Yan, Y, Prasad, S. | Deposit date: | 2008-07-11 | Release date: | 2008-10-14 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Discovery of 3-{5-[(6-Amino-1H-pyrazolo[3,4-b]pyridine-3-yl)methoxy]-2-chlorophenoxy}-5-chlorobenzonitrile (MK-4965): A Potent, Orally Bioavailable HIV-1 Non-Nucleoside Reverse Transcriptase Inhibitor with Improved Potency against Key Mutant Viruses. J.Med.Chem., 51, 2008
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3E01
| HIV-RT with non-nucleoside inhibitor annulated pyrazole 2 | Descriptor: | 3-[2-bromo-4-(1H-pyrazolo[3,4-c]pyridazin-3-ylmethyl)phenoxy]-5-methylbenzonitrile, Gag-Pol polyprotein | Authors: | Harris, S.F, Villasenor, A. | Deposit date: | 2008-07-30 | Release date: | 2008-11-25 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.95 Å) | Cite: | Design of annulated pyrazoles as inhibitors of HIV-1 reverse transcriptase J.Med.Chem., 51, 2008
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3DLE
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3DM2
| Crystal structure of HIV-1 K103N mutant reverse transcriptase in complex with GW564511. | Descriptor: | N-{4-[amino(dihydroxy)-lambda~4~-sulfanyl]-2-methylphenyl}-2-(4-chloro-2-{[3-fluoro-5-(trifluoromethyl)phenyl]carbonyl}phenoxy)acetamide, PHOSPHATE ION, Reverse transcriptase/ribonuclease H, ... | Authors: | Ren, J, Chamberlain, P.P, Stammers, D.K. | Deposit date: | 2008-06-30 | Release date: | 2008-08-12 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Structural basis for the improved drug resistance profile of new generation benzophenone non-nucleoside HIV-1 reverse transcriptase inhibitors. J.Med.Chem., 51, 2008
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