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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5UV5
| Crystal Structure of a 2-Hydroxyisoquinoline-1,3-dione RNase H Active Site Inhibitor with Multiple Binding Modes to HIV Reverse Transcriptase | Descriptor: | 7-(furan-2-yl)-2-hydroxyisoquinoline-1,3(2H,4H)-dione, MANGANESE (II) ION, Reverse transcriptase/ribonuclease H, ... | Authors: | Kirby, K.A, Sarafianos, S.G. | Deposit date: | 2017-02-19 | Release date: | 2017-08-16 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | A 2-Hydroxyisoquinoline-1,3-Dione Active-Site RNase H Inhibitor Binds in Multiple Modes to HIV-1 Reverse Transcriptase. Antimicrob. Agents Chemother., 61, 2017
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5TXP
| STRUCTURE OF Q151M complex (A62V, V75I, F77L, F116Y, Q151M) mutant HIV-1 REVERSE TRANSCRIPTASE (RT) TERNARY COMPLEX WITH A DOUBLE STRANDED DNA AND AN INCOMING DDATP | Descriptor: | 1,2-ETHANEDIOL, 2',3'-dideoxyadenosine triphosphate, DNA (5'-D(*CP*AP*GP*TP*CP*CP*CP*TP*GP*TP*TP*CP*GP*GP*(MRG)P*CP*GP*CP*CP*G)-3'), ... | Authors: | Das, K, Martinez, S.M, Arnold, E. | Deposit date: | 2016-11-17 | Release date: | 2017-04-05 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Structural Insights into HIV Reverse Transcriptase Mutations Q151M and Q151M Complex That Confer Multinucleoside Drug Resistance. Antimicrob. Agents Chemother., 61, 2017
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5TXN
| STRUCTURE OF Q151M MUTANT HIV-1 REVERSE TRANSCRIPTASE (RT) TERNARY COMPLEX WITH A DOUBLE STRANDED DNA AND AN INCOMING DATP | Descriptor: | 1,2-ETHANEDIOL, 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE, DNA (5'-D(*CP*AP*GP*TP*CP*CP*CP*TP*GP*TP*TP*CP*GP*GP*(MRG)P*CP*GP*CP*CP*G)-3'), ... | Authors: | Das, K, Martinez, S.M, Arnold, E. | Deposit date: | 2016-11-17 | Release date: | 2017-04-05 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | Structural Insights into HIV Reverse Transcriptase Mutations Q151M and Q151M Complex That Confer Multinucleoside Drug Resistance. Antimicrob. Agents Chemother., 61, 2017
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5TER
| Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 5-chloro-7-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-8-methyl-2-naphthonitrile (JLJ651), a Non-nucleoside Inhibitor | Descriptor: | 5-chloro-7-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-8-methyl-2-naphthonitrile, HIV-1 REVERSE TRANSCRIPTASE, P51 SUBUNIT, ... | Authors: | Chan, A.H, Anderson, K.S. | Deposit date: | 2016-09-22 | Release date: | 2017-01-11 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Design, Conformation, and Crystallography of 2-Naphthyl Phenyl Ethers as Potent Anti-HIV Agents. ACS Med Chem Lett, 7, 2016
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5VQW
| Crystal Structure of HIV-1 Reverse Transcriptase (Y181C) Variant in Complex with N-(6-cyano-3-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-4-methylnaphthalen-1-yl)acrylamide (JLJ685), a Non-nucleoside Inhibitor | Descriptor: | N-(6-cyano-3-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-4-methylnaphthalen-1-yl)prop-2-enamide, Reverse transcriptase/ribonuclease H, SULFATE ION, ... | Authors: | Chan, A.H, Kudalkar, S.N, Anderson, K.S. | Deposit date: | 2017-05-09 | Release date: | 2017-08-23 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Covalent inhibitors for eradication of drug-resistant HIV-1 reverse transcriptase: From design to protein crystallography. Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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5VQR
| Crystal Structure of HIV-1 Reverse Transcriptase in Complex with N-(6-cyano-3-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-4-methylnaphthalen-1-yl)-N-methylacrylamide (JLJ684), a Non-nucleoside Inhibitor | Descriptor: | N-(6-cyano-3-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-4-methylnaphthalen-1-yl)-N-methylprop-2-enamide, Reverse transcriptase/ribonuclease H, SULFATE ION, ... | Authors: | Chan, A.H, Anderson, K.S. | Deposit date: | 2017-05-09 | Release date: | 2017-08-23 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | Covalent inhibitors for eradication of drug-resistant HIV-1 reverse transcriptase: From design to protein crystallography. Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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5VQZ
| Crystal Structure of HIV-1 Reverse Transcriptase (K103N, Y181C) Variant in Complex with 2-chloro-N-(6-cyano-3-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-4-methylnaphthalen-1-yl)-N-methylacetamide (JLJ686), a Non-nucleoside Inhibitor | Descriptor: | N-(6-cyano-3-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-4-methylnaphthalen-1-yl)-N-methylacetamide, Reverse transcriptase/ribonuclease H, SULFATE ION, ... | Authors: | Buckingham, A.B, Chan, A.H, Anderson, K.S. | Deposit date: | 2017-05-09 | Release date: | 2017-08-23 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.23 Å) | Cite: | Covalent inhibitors for eradication of drug-resistant HIV-1 reverse transcriptase: From design to protein crystallography. Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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5TUQ
| Crystal Structure of a 6-Cyclohexylmethyl-3-hydroxypyrimidine-2,4-dione Inhibitor in Complex with HIV Reverse Transcriptase | Descriptor: | 1-[(benzyloxy)methyl]-6-(cyclohexylmethyl)-3-hydroxy-5-(propan-2-yl)pyrimidine-2,4(1H,3H)-dione, HIV-1 REVERSE TRANSCRIPTASE, MAGNESIUM ION | Authors: | Kirby, K.A, Sarafianos, S.G. | Deposit date: | 2016-11-07 | Release date: | 2017-06-28 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.705 Å) | Cite: | 6-Cyclohexylmethyl-3-hydroxypyrimidine-2,4-dione as an inhibitor scaffold of HIV reverase transcriptase: Impacts of the 3-OH on inhibiting RNase H and polymerase. Eur J Med Chem, 128, 2017
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5TXO
| STRUCTURE OF Q151M complex (A62V, V75I, F77L, F116Y, Q151M) mutant HIV-1 REVERSE TRANSCRIPTASE (RT) TERNARY COMPLEX WITH A DOUBLE STRANDED DNA AND AN INCOMING DATP | Descriptor: | 1,2-ETHANEDIOL, 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE, DNA (5'-D(*CP*AP*GP*TP*CP*CP*CP*TP*GP*TP*TP*CP*GP*GP*(MRG)P*CP*GP*CP*CP*G)-3'), ... | Authors: | Das, K, Martinez, S.M, Arnold, E. | Deposit date: | 2016-11-17 | Release date: | 2017-04-05 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.546 Å) | Cite: | Structural Insights into HIV Reverse Transcriptase Mutations Q151M and Q151M Complex That Confer Multinucleoside Drug Resistance. Antimicrob. Agents Chemother., 61, 2017
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5TXM
| STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE (RT) TERNARY COMPLEX WITH A DOUBLE STRANDED DNA AND AN INCOMING DDATP | Descriptor: | 1,2-ETHANEDIOL, 2',3'-dideoxyadenosine triphosphate, DNA (5'-D(*CP*AP*GP*TP*CP*CP*CP*TP*GP*TP*TP*CP*GP*GP*(MRG)P*CP*GP*CP*CP*G)-3'), ... | Authors: | Das, K, Martinez, S.M, Arnold, E. | Deposit date: | 2016-11-17 | Release date: | 2017-04-05 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Structural Insights into HIV Reverse Transcriptase Mutations Q151M and Q151M Complex That Confer Multinucleoside Drug Resistance. Antimicrob. Agents Chemother., 61, 2017
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5VQX
| Crystal Structure of HIV-1 Reverse Transcriptase (Y181C) Variant in Complex with 2-chloro-N-(6-cyano-3-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-4-methylnaphthalen-1-yl)-N-methylacetamide (JLJ686), a Non-nucleoside Inhibitor | Descriptor: | N-(6-cyano-3-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-4-methylnaphthalen-1-yl)-N-methylacetamide, Reverse transcriptase/ribonuclease H, SULFATE ION, ... | Authors: | Chan, A.H, Anderson, K.S. | Deposit date: | 2017-05-09 | Release date: | 2017-08-23 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Covalent inhibitors for eradication of drug-resistant HIV-1 reverse transcriptase: From design to protein crystallography. Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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5VQS
| Crystal Structure of HIV-1 Reverse Transcriptase in Complex with N-(6-cyano-3-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-4-methylnaphthalen-1-yl)acrylamide (JLJ685), a Non-nucleoside Inhibitor | Descriptor: | N-(6-cyano-3-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-4-methylnaphthalen-1-yl)prop-2-enamide, Reverse transcriptase/ribonuclease H, SULFATE ION, ... | Authors: | Chan, A.H, Anderson, K.S. | Deposit date: | 2017-05-09 | Release date: | 2017-08-23 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.504 Å) | Cite: | Covalent inhibitors for eradication of drug-resistant HIV-1 reverse transcriptase: From design to protein crystallography. Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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5VZ6
| HIV Reverse Transcriptase complexed with (E)-3-(pyrimidin-2-yl)-N-(5-(5,6,7,8-tetrahydronaphthalen-2-yl)-1H-pyrazol-3-yl)acrylamide | Descriptor: | 3-(pyrimidin-2-yl)-N-[3-(5,6,7,8-tetrahydronaphthalen-2-yl)-1H-pyrazol-5-yl]propanamide, HIV Reverse Transcriptase | Authors: | Yan, Y, Su, H.P. | Deposit date: | 2017-05-26 | Release date: | 2018-05-30 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | HIV Reverse Transcriptase complexed with inhibitor To Be Published
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5VQU
| Crystal Structure of HIV-1 Reverse Transcriptase (Y181C) Variant in Complex with N-(6-cyano-3-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-4-methylnaphthalen-1-yl)-2-fluoro-N-methylacetamide (JLJ683), a Non-nucleoside Inhibitor | Descriptor: | N-(6-cyano-3-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-4-methylnaphthalen-1-yl)-2-fluoro-N-methylacetamide, Reverse transcriptase/ribonuclease H, SULFATE ION, ... | Authors: | Petrova, Z.O, Chan, A.H, Anderson, K.S. | Deposit date: | 2017-05-09 | Release date: | 2017-08-23 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Covalent inhibitors for eradication of drug-resistant HIV-1 reverse transcriptase: From design to protein crystallography. Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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7SLS
| HIV Reverse Transcriptase with compound Pyr02 | Descriptor: | 5-(difluoromethyl)-3-{[1-{[(3S)-5-fluoro-2-methyl-6-oxo-3,6-dihydropyridin-3-yl]methyl}-6-oxo-4-(1,1,2,2-tetrafluoroethyl)-1,6-dihydropyrimidin-5-yl]oxy}-2-methylbenzonitrile, Reverse transcriptase/ribonuclease H | Authors: | Klein, D.J, Zebisch, M, Gu, M. | Deposit date: | 2021-10-24 | Release date: | 2022-11-23 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.078 Å) | Cite: | Potent targeted activator of cell kill molecules eliminate cells expressing HIV-1. Sci Transl Med, 15, 2023
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7SLR
| HIV Reverse Transcriptase with compound Pyr01 | Descriptor: | 5-(difluoromethyl)-3-({1-[(5-fluoro-2-oxo-1,2-dihydropyridin-3-yl)methyl]-6-oxo-4-(1,1,2,2-tetrafluoroethyl)-1,6-dihydropyrimidin-5-yl}oxy)-2-methylbenzonitrile, Reverse transcriptase/ribonuclease H | Authors: | Klein, D.J, Zebisch, M, Gu, M. | Deposit date: | 2021-10-24 | Release date: | 2022-11-23 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.179 Å) | Cite: | Potent targeted activator of cell kill molecules eliminate cells expressing HIV-1. Sci Transl Med, 15, 2023
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7TAZ
| Crystal structure of HIV-1 reverse transcriptase (RT) in complex with VM-1500A, a non-nucleoside RT inhibitor | Descriptor: | 2-[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]-N-(2-chloro-4-sulfamoylphenyl)acetamide, Reverse transcriptase p51, Reverse transcriptase/ribonuclease H | Authors: | Snyder, A.A, Risener, C.J, Kirby, K.A, Sarafianos, S.G. | Deposit date: | 2021-12-21 | Release date: | 2023-04-12 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Crystal structure of HIV-1 reverse transcriptase (RT) in complex with VM-1500A, a non-nucleoside RT inhibitor To Be Published
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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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6UIS
| HIV-1 M184V reverse transcriptase-DNA complex with dCTP | Descriptor: | 2'-DEOXYCYTIDINE-5'-TRIPHOSPHATE, MAGNESIUM ION, Primer DNA, ... | Authors: | Lansdon, E.B. | Deposit date: | 2019-10-01 | Release date: | 2019-12-25 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.74833822 Å) | Cite: | Elucidating molecular interactions ofL-nucleotides with HIV-1 reverse transcriptase and mechanism of M184V-caused drug resistance. Commun Biol, 2, 2019
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6UL5
| Crystal structure of HIV-1 reverse transcriptase (RT) in complex with 4-[(4-{4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy}thieno[3,2-d]pyrimidin-2-yl)amino]-2-fluorobenzonitrile (24b), a non-nucleoside RT inhibitor | Descriptor: | 1,2-ETHANEDIOL, 4-[(4-{4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy}thieno[3,2-d]pyrimidin-2-yl)amino]-2-fluorobenzonitrile, MAGNESIUM ION, ... | Authors: | Ruiz, F.X, Pilch, A, Arnold, E. | Deposit date: | 2019-10-06 | Release date: | 2020-02-05 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.23 Å) | Cite: | Discovery and Characterization of Fluorine-Substituted Diarylpyrimidine Derivatives as Novel HIV-1 NNRTIs with Highly Improved Resistance Profiles and Low Activity for the hERG Ion Channel. J.Med.Chem., 63, 2020
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6UIR
| HIV-1 M184V reverse transcriptase-DNA complex with (-)-FTC-TP | Descriptor: | MAGNESIUM ION, Primer DNA, SULFATE ION, ... | Authors: | Lansdon, E.B. | Deposit date: | 2019-10-01 | Release date: | 2019-12-25 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.63900113 Å) | Cite: | Elucidating molecular interactions ofL-nucleotides with HIV-1 reverse transcriptase and mechanism of M184V-caused drug resistance. Commun Biol, 2, 2019
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6UJX
| HIV-1 wild-type reverse transcriptase-DNA complex with (-)-FTC-TP | Descriptor: | DNA primer, DNA template, MAGNESIUM ION, ... | Authors: | Lansdon, E.B. | Deposit date: | 2019-10-03 | Release date: | 2019-12-25 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.70451212 Å) | Cite: | Elucidating molecular interactions ofL-nucleotides with HIV-1 reverse transcriptase and mechanism of M184V-caused drug resistance. Commun Biol, 2, 2019
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7U5Z
| Crystal Structure of HIV-1 Reverse Transcriptase in Complex with JLJ353 | Descriptor: | 2-chloro-4-({5-[(2,6-difluorophenyl)methyl]-1,3-oxazol-2-yl}amino)benzonitrile, Reverse transcriptase/ribonuclease H, p51 RT | Authors: | Hollander, K, Carter, Z, Jorgensen, W.L, Anderson, K.S. | Deposit date: | 2022-03-03 | Release date: | 2023-03-15 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Design, synthesis, and biological testing of biphenylmethyloxazole inhibitors targeting HIV-1 reverse transcriptase. Bioorg.Med.Chem.Lett., 84, 2023
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6UJY
| HIV-1 wild-type reverse transcriptase-DNA complex with (-)-3TC-TP | Descriptor: | Lamivudine Triphosphate, MAGNESIUM ION, SULFATE ION, ... | Authors: | Lansdon, E.B. | Deposit date: | 2019-10-03 | Release date: | 2019-12-25 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.59456086 Å) | Cite: | Elucidating molecular interactions ofL-nucleotides with HIV-1 reverse transcriptase and mechanism of M184V-caused drug resistance. Commun Biol, 2, 2019
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