7OTK
 
 | | HIV-1 REVERSE TRANSCRIPTASE COMPLEX WITH DNA AND INHIBITOR RMC-233 | | Descriptor: | (2~{R})-2-[2-(6-aminopurin-9-yl)ethylamino]-3-phosphono-propanoic acid, DNA (5'-D(*CP*AP*GP*TP*CP*CP*CP*TP*GP*TP*TP*CP*GP*GP*(MRG)*CP*GP*CP*CP*(DDG))-3'), DNA (5'-D(P*GP*GP*TP*CP*GP*GP*CP*GP*CP*CP*CP*GP*AP*AP*CP*AP*GP*GP*GP*AP*CP*TP*G)-3'), ... | | Authors: | Martinez, S.E, Singh, A.K, Gu, W, Das, K. | | Deposit date: | 2021-06-10 | | Release date: | 2021-12-08 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.95 Å) | | Cite: | Exploring the dNTP -binding site of HIV-1 reverse transcriptase for inhibitor design.
Eur.J.Med.Chem., 225, 2021
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7OZW
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7OTA
 | | HIV-1 REVERSE TRANSCRIPTASE COMPLEX WITH DNA AND INHIBITOR RMC-230 | | Descriptor: | ((2-(6-amino-9H-purin-9-yl)ethyl)-L-seryl)phosphoramidic acid, DNA (5'-D(*CP*AP*GP*TP*CP*CP*CP*TP*GP*TP*TP*CP*GP*GP*(MRG)*CP*GP*CP*CP*(DDG))-3'), DNA (5'-D(P*GP*GP*TP*CP*GP*GP*CP*GP*CP*CP*CP*GP*AP*AP*CP*AP*GP*GP*GP*AP*CP*TP*G)-3'), ... | | Authors: | Martinez, S.E, Singh, A.K, Gu, W, Das, K. | | Deposit date: | 2021-06-09 | | Release date: | 2021-12-08 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Exploring the dNTP -binding site of HIV-1 reverse transcriptase for inhibitor design.
Eur.J.Med.Chem., 225, 2021
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7OTN
 | | HIV-1 REVERSE TRANSCRIPTASE COMPLEX WITH DNA AND INHIBITOR RMC-247 | | Descriptor: | (S)-2-((2-(6-amino-9H-purin-9-yl)ethyl)amino)-3-phosphonopropanoic acid, DNA (5'-D(*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(P*GP*GP*TP*CP*GP*GP*CP*GP*CP*CP*CP*GP*AP*AP*CP*AP*GP*GP*GP*AP*CP*TP*G)-3'), ... | | Authors: | Martinez, S.E, Singh, A.K, Gu, W, Das, K. | | Deposit date: | 2021-06-10 | | Release date: | 2021-12-08 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (3.4 Å) | | Cite: | Exploring the dNTP -binding site of HIV-1 reverse transcriptase for inhibitor design.
Eur.J.Med.Chem., 225, 2021
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7P15
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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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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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2VG7
 | | 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-iodophenyl)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 (2.82 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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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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2VG5
 | | 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-chlorophenyl)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 (2.8 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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3C6T
 | | Crystal Structure of HIV Reverse Transcriptase in complex with inhibitor 14 | | Descriptor: | 2-[3-chloro-5-(3-chloro-5-cyanophenoxy)phenoxy]-N-(2-chloro-4-sulfamoylphenyl)acetamide, Reverse transcriptase | | Authors: | Yan, Y, Prasad, S. | | Deposit date: | 2008-02-05 | | Release date: | 2008-04-22 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | The design and synthesis of diaryl ether second generation HIV-1 non-nucleoside reverse transcriptase inhibitors (NNRTIs) with enhanced potency versus key clinical mutations.
Bioorg.Med.Chem.Lett., 18, 2008
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3C6U
 | | Crystal Structure of HIV Reverse Transcriptase in complex with inhibitor 22 | | Descriptor: | 3-chloro-5-[2-chloro-5-(1H-indazol-3-ylmethoxy)phenoxy]benzonitrile, Reverse transcriptase | | Authors: | Yan, Y, Prasad, S. | | Deposit date: | 2008-02-05 | | Release date: | 2008-04-22 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | The design and synthesis of diaryl ether second generation HIV-1 non-nucleoside reverse transcriptase inhibitors (NNRTIs) with enhanced potency versus key clinical mutations.
Bioorg.Med.Chem.Lett., 18, 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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8DX2
 | | HIV-1 reverse transcriptase/rilpivirine with bound fragment 4-amino-3-bromopyridine at multiple sites | | Descriptor: | 1,2-ETHANEDIOL, 3-bromopyridin-4-amine, 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 (2 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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8DXK
 | | HIV-1 reverse transcriptase/rilpivirine with bound fragment 4-bromopyrazole at multiple sites | | Descriptor: | 1,2-ETHANEDIOL, 4-bromo-1H-pyrazole, 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 (2 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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8DXI
 | | HIV-1 reverse transcriptase/rilpivirine with bound fragment [1-(4-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]methanol at multiple sites | | 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 (1.95 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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8DXG
 | | HIV-1 reverse transcriptase/rilpivirine with bound fragment 5-(trifluoromethyl)pyridin-2-ol at W24 site | | Descriptor: | 1,2-ETHANEDIOL, 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, 5-(trifluoromethyl)pyridin-2-one, ... | | 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 (2.1 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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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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