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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8DXL
| HIV-1 reverse transcriptase/rilpivirine with bound fragment 4-iodopyrazole at multiple sites | Descriptor: | 1,2-ETHANEDIOL, 4-IODOPYRAZOLE, 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 (2.25 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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8DXH
| HIV-1 reverse transcriptase/rilpivirine with bound fragment 5-fluoroquinazolin-4-ol at W266 site | Descriptor: | 1,2-ETHANEDIOL, 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, 5-fluoranyl-3,4-dihydroquinazolin-4-ol, ... | 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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8DX3
| HIV-1 reverse transcriptase/rilpivirine with bound fragment 3-bromobenzylamine in the thumb subdomain | Descriptor: | 1,2-ETHANEDIOL, 1-(3-bromophenyl)methanamine, 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 (2.06 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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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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8DX8
| HIV-1 reverse transcriptase/rilpivirine with bound fragment 2-chloro-6-fluorophenethylamine at the 415 site | Descriptor: | 1,2-ETHANEDIOL, 2-(2-chloro-6-fluorophenyl)ethan-1-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 (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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8DXM
| HIV-1 reverse transcriptase/rilpivirine with bound fragment 4-bromophenol at the Knuckles site | Descriptor: | 1,2-ETHANEDIOL, 4-BROMOPHENOL, 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 (1.99 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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8DXB
| HIV-1 reverse transcriptase/rilpivirine with bound fragment 5-fluoroindole-2-carboxylic acid at the NNRTI Adjacent site | Descriptor: | 1,2-ETHANEDIOL, 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, 5-fluoroindole-2-carboxylic acid, ... | 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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8FFX
| Crystal structure of HIV-1 reverse transcriptase in complex with non-nucleoside inhibitor 19980 | Descriptor: | 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, Reverse transcriptase/ribonuclease H, ... | Authors: | Rumrill, S.R, Ruiz, F.X, Arnold, E. | Deposit date: | 2022-12-10 | Release date: | 2023-04-26 | Method: | X-RAY DIFFRACTION (2.42 Å) | Cite: | Targeting HIV-1 Reverse Transcriptase Using a Fragment-Based Approach. Molecules, 28, 2023
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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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2F6K
| Crystal Structure of Amidohydrorolase II; Northeast Structural Genomics Target LpR24 | Descriptor: | MANGANESE (II) ION, metal-dependent hydrolase | Authors: | Das, K, Xiao, R, Acton, T, Ma, L, Arnold, E, Montelione, G.T, Northeast Structural Genomics Consortium (NESG) | Deposit date: | 2005-11-29 | Release date: | 2006-01-10 | Last modified: | 2017-10-18 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Crystal Structure of ACMDS from Lactobacillus plantarum To be Published
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5KRS
| HIV-1 Integrase Catalytic Core Domain in Complex with an Allosteric Inhibitor, 3-(1H-pyrrol-1-yl)-2-thiophenecarboxylic acid | Descriptor: | 3-pyrrol-1-ylthiophene-2-carboxylic acid, DIMETHYL SULFOXIDE, Integrase | Authors: | Patel, D, Bauman, J.D, Arnold, E. | Deposit date: | 2016-07-07 | Release date: | 2016-09-28 | Last modified: | 2022-03-23 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | A New Class of Allosteric HIV-1 Integrase Inhibitors Identified by Crystallographic Fragment Screening of the Catalytic Core Domain. J.Biol.Chem., 291, 2016
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5KRT
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7SEP
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7SJX
| Cryo-EM Structure of the PR-RT components of the HIV-1 Pol Polyprotein | Descriptor: | Gag-Pol polyprotein | Authors: | Lyumkis, D, Passos, D, Arnold, E, Harrison, J.J.E.K, Ruiz, F.X. | Deposit date: | 2021-10-19 | Release date: | 2022-07-27 | Last modified: | 2023-08-16 | Method: | ELECTRON MICROSCOPY (8.2 Å) | Cite: | Cryo-EM structure of the HIV-1 Pol polyprotein provides insights into virion maturation. Sci Adv, 8, 2022
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3IG1
| HIV-1 Reverse Transcriptase with the Inhibitor beta-Thujaplicinol Bound at the RNase H Active Site | Descriptor: | 2,7-dihydroxy-4-(propan-2-yl)cyclohepta-2,4,6-trien-1-one, HIV-1 Reverse Transcriptase p51 subunit, HIV-1 Reverse Transcriptase p66 subunit, ... | Authors: | Himmel, D.M, Maegley, K.A, Pauly, T.A, Arnold, E. | Deposit date: | 2009-07-27 | Release date: | 2010-01-26 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Structure of HIV-1 reverse transcriptase with the inhibitor beta-Thujaplicinol bound at the RNase H active site. Structure, 17, 2009
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3JYT
| K65R mutant HIV-1 reverse transcriptase cross-linked to DS-DNA and complexed with DATP as the incoming nucleotide substrate | Descriptor: | 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE, 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'), ... | Authors: | Das, K, Arnold, E. | Deposit date: | 2009-09-22 | Release date: | 2009-10-06 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (3.3 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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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: | 2023-09-06 | 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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1IHN
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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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2B6A
| Crystal structure of HIV-1 reverse transcriptase (RT) in complex with THR-50 | Descriptor: | 1-(2,6-DIFLUOROBENZYL)-2-(2,6-DIFLUOROPHENYL)-4-METHYL-1H-BENZIMIDAZOLE, Reverse transcriptase p51 subunit, Reverse transcriptase p66 subunit | Authors: | Morningstar, M.L, Roth, T, Smith, M.K, Zajac, M, Watson, K, Buckheit, R.W, Das, K, Zhang, W, Arnold, E, Michejda, C.J. | Deposit date: | 2005-09-30 | Release date: | 2005-11-01 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Crystal structure of HIV-1 reverse transcriptase (RT) in complex with THR-50 TO BE PUBLISHED
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3IS9
| Crystal structure of the HIV-1 reverse transcriptase (RT) in complex with the alkenyldiarylmethane (ADAM) Non-nucleoside RT Inhibitor dimethyl 3,3'-(6-methoxy-6-oxohex-1-ene-1,1-diyl)bis(5-cyano-6-methoxybenzoate). | Descriptor: | Reverse transcriptase, Reverse transcriptase/ribonuclease H, dimethyl 3,3'-(6-methoxy-6-oxohex-1-ene-1,1-diyl)bis(5-cyano-6-methoxybenzoate) | Authors: | Ho, W.C, Bauman, J.D, Das, K, Arnold, E. | Deposit date: | 2009-08-25 | Release date: | 2010-04-07 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | Crystallographic study of a novel subnanomolar inhibitor provides insight on the binding interactions of alkenyldiarylmethanes with human immunodeficiency virus-1 reverse transcriptase. J.Med.Chem., 52, 2009
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3IRX
| Crystal Structure of HIV-1 reverse transcriptase (RT) in complex with the Non-nucleoside RT Inhibitor (E)-S-Methyl 5-(1-(3,7-Dimethyl-2-oxo-2,3-dihydrobenzo[d]oxazol-5-yl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)pent-1-enyl)-2-methoxy-3-methylbenzothioate. | Descriptor: | (E)-S-Methyl 5-(1-(3,7-Dimethyl-2-oxo-2,3-dihydrobenzo[d]oxazol-5-yl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)pent-1-enyl)-2-methoxy-3-methy lbenzothioate, Reverse transcriptase, Reverse transcriptase/ribonuclease H | Authors: | Ho, W.C, Arnold, E. | Deposit date: | 2009-08-24 | Release date: | 2010-04-07 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Crystal Structure of HIV-1 reverse transcriptase (RT) in complex with the
alkenyldiarylmethane (ADAM) Non-nucleoside RT Inhibitor (E)-S-Methyl
5-(1-(3,7-Dimethyl-2-oxo-2,3-dihydrobenzo[d]oxazol-5-yl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)pent-1-enyl)-2-methoxy-3-methylbenzothioate. J.Med.Chem., 52, 2009
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