4IDK
| HIV-1 reverse transcriptase with bound fragment at the 428 site | Descriptor: | 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, DIMETHYL SULFOXIDE, MAGNESIUM ION, ... | Authors: | Bauman, J.D, Patel, D, Arnold, E. | Deposit date: | 2012-12-12 | Release date: | 2013-02-06 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Detecting Allosteric Sites of HIV-1 Reverse Transcriptase by X-ray Crystallographic Fragment Screening. J.Med.Chem., 56, 2013
|
|
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
|
|
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
|
|
1EC1
| HIV-1 protease in complex with the inhibitor BEA409 | Descriptor: | HIV-1 PROTEASE, N,N-[2,5-O-[DI-4-THIOPHEN-3-YL-BENZYL]-GLUCARYL]-DI-[VALYL-AMIDO-METHANE] | Authors: | Unge, T. | Deposit date: | 2000-01-25 | Release date: | 2002-06-26 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Optimization of P1-P3 groups in symmetric and asymmetric HIV-1 protease inhibitors Eur.J.Biochem., 270, 2003
|
|
5CYM
| HIV-1 reverse transcriptase complexed with 4-iodopyrazole | Descriptor: | 1,2-ETHANEDIOL, 4-IODOPYRAZOLE, 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, ... | Authors: | Bauman, J.D, Arnold, E. | Deposit date: | 2015-07-30 | Release date: | 2015-12-30 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Rapid experimental SAD phasing and hot spot identification with halogenated fragments Iucrj, 3, 2016
|
|
5T70
| KIR3DL1 in complex with HLA-B*57:01 presenting TSNLQEQIGW | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Beta-2-microglobulin, Decapeptide: THR-SER-ASN-LEU-GLN-GLU-GLN-ILE-GLY-TRP, ... | Authors: | Pymm, P, Rossjohn, J, Vivian, J.P. | Deposit date: | 2016-09-02 | Release date: | 2017-03-01 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | MHC-I peptides get out of the groove and enable a novel mechanism of HIV-1 escape. Nat. Struct. Mol. Biol., 24, 2017
|
|
1T7K
| Crystal Structure of HIV Protease complexed with Arylsulfonamide azacyclic urea | Descriptor: | 3-({5-BENZYL-6-HYDROXY-2,4-BIS-(4-HYDROXY-BENZYL)-3-OXO-[1,2,4]-TRIAZEPANE-1-SULFONYL)-BENZONITRILE, Pol polyprotein [Contains: Protease (Retropepsin)] | Authors: | Huang, P.P, Randolph, J.T, Klein, L.L, Vasavanonda, S, Dekhtyar, T, Stoll, V.S, Kempf, D.J. | Deposit date: | 2004-05-10 | Release date: | 2004-10-05 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Synthesis and Antiviral Activity of P1' Arylsulfonamide Azacyclic Urea HIV Protease Inhibitors Bioorg.Med.Chem.Lett., 14, 2004
|
|
2X4U
| Crystal structure of MHC CLass I HLA-A2.1 bound to HIV-1 Peptide RT468-476 | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, BETA-2-MICROGLOBULIN, GLYCEROL, ... | Authors: | Celie, P.H.N, Toebes, M, Rodenko, B, Ovaa, H, Perrakis, A, Schumacher, T.N.M. | Deposit date: | 2010-02-02 | Release date: | 2010-03-02 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Uv-Induced Ligand Exchange in Mhc Class I Protein Crystals. J.Am.Chem.Soc., 131, 2009
|
|
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
|
|
2YKN
| Crystal structure of HIV-1 Reverse Transcriptase (RT) in complex with a Difluoromethylbenzoxazole (DFMB) Pyrimidine Thioether derivative, a non-nucleoside RT inhibitor (NNRTI) | Descriptor: | 2-[DIFLUORO-[(4-METHYL-PYRIMIDINYL)-THIO]METHYL]-BENZOXAZOLE, CALCIUM ION, REVERSE TRANSCRIPTASE/RIBONUCLEASE H | Authors: | Boyer, J, Arnoult, E, Medebielle, M, Guillemont, J, Unge, T, Unge, J, Jochmans, D. | Deposit date: | 2011-05-28 | Release date: | 2011-08-17 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.12 Å) | Cite: | Difluoromethylbenzoxazole Pyrimidine Thioether Derivatives: A Novel Class of Potent Non-Nucleoside HIV-1 Reverse Transcriptase Inhibitors. J.Med.Chem., 54, 2011
|
|
5CYQ
| HIV-1 reverse transcriptase complexed with 4-bromopyrazole | Descriptor: | 4-bromo-1H-pyrazole, 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, BROMIDE ION, ... | Authors: | Bauman, J.D, Arnold, E. | Deposit date: | 2015-07-30 | Release date: | 2015-12-30 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.147 Å) | Cite: | Rapid experimental SAD phasing and hot-spot identification with halogenated fragments. IUCrJ, 3, 2016
|
|
4DG1
| Crystal structure of HIV-1 reverse transcriptase (RT) with polymorphism mutation K172A and K173A | Descriptor: | 1,2-ETHANEDIOL, GLYCEROL, MAGNESIUM ION, ... | Authors: | Tu, X, Kirby, K.A, Marchand, B, Sarafianos, S.G. | Deposit date: | 2012-01-24 | Release date: | 2012-06-20 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | HIV-1 Reverse Transcriptase (RT) Polymorphism 172K Suppresses the Effect of Clinically Relevant Drug Resistance Mutations to Both Nucleoside and Non-nucleoside RT Inhibitors. J.Biol.Chem., 287, 2012
|
|
1HAR
| |
1HEG
| The crystal structures at 2.2 angstroms resolution of hydroxyethylene-based inhibitors bound to human immunodeficiency virus type 1 protease show that the inhibitors are present in two distinct orientations | Descriptor: | HIV-1 PROTEASE, methyl N-{(4S,5S)-5-[(L-alanyl-L-alanyl)amino]-4-hydroxy-6-phenylhexanoyl}-L-valyl-L-valinate | Authors: | Murthy, K, Winborne, E.L, Minnich, M.D, Culp, J.S, Debouck, C. | Deposit date: | 1992-09-21 | Release date: | 1994-05-31 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | The crystal structures at 2.2-A resolution of hydroxyethylene-based inhibitors bound to human immunodeficiency virus type 1 protease show that the inhibitors are present in two distinct orientations. J.Biol.Chem., 267, 1992
|
|
1HEF
| The crystal structures at 2.2 angstroms resolution of hydroxyethylene-based inhibitors bound to human immunodeficiency virus type 1 protease show that the inhibitors are present in two distinct orientations | Descriptor: | HIV-1 PROTEASE, SKF 108738 PEPTIDE INHIBITOR | Authors: | Murthy, K, Winborne, E.L, Minnich, M.D, Culp, J.S, Debouck, C. | Deposit date: | 1992-09-21 | Release date: | 1994-05-31 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | The crystal structures at 2.2-A resolution of hydroxyethylene-based inhibitors bound to human immunodeficiency virus type 1 protease show that the inhibitors are present in two distinct orientations. J.Biol.Chem., 267, 1992
|
|
5OIA
| |
5OI2
| |
1HIH
| |
6ELI
| Structure of HIV-1 reverse transcriptase (RT) in complex with rilpivirine and an RNase H inhibitor XZ462 | Descriptor: | 1,2-ETHANEDIOL, 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, Gag-Pol polyprotein, ... | Authors: | Das, K, Arnold, E. | Deposit date: | 2017-09-29 | Release date: | 2018-04-11 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Developing and Evaluating Inhibitors against the RNase H Active Site of HIV-1 Reverse Transcriptase. J. Virol., 92, 2018
|
|
1HTF
| |
6DUG
| Crystal structure of HIV-1 reverse transcriptase K101P mutant in complex with non-nucleoside inhibitor 25a | Descriptor: | 1,2-ETHANEDIOL, 4-({4-[(4-{4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy}thieno[3,2-d]pyrimidin-2-yl)amino]piperidin-1-yl}methyl)benzene-1-sulfonamide, DIMETHYL SULFOXIDE, ... | Authors: | Yang, Y, Nguyen, L.A, Smithline, Z.B, Steitz, T.A. | Deposit date: | 2018-06-20 | Release date: | 2018-08-01 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.225 Å) | Cite: | Structural basis for potent and broad inhibition of HIV-1 RT by thiophene[3,2-d]pyrimidine non-nucleoside inhibitors. Elife, 7, 2018
|
|
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
|
|
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
|
|
8U6T
| Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 5-(2-(2-(3-acryloyl-2-oxo-2,3-dihydro-1H-benzo[d]imidazol-1-yl)ethoxy)phenoxy)-2-naphthonitrile (JLJ758), a non-nucleoside inhibitor | Descriptor: | 5-(2-{2-[2-oxo-3-(prop-2-enoyl)-2,3-dihydro-1H-benzimidazol-1-yl]ethoxy}phenoxy)naphthalene-2-carbonitrile, MAGNESIUM ION, PHOSPHATE ION, ... | Authors: | Prucha, G, Henry, S, Jorgensen, W.L, Anderson, K.S. | Deposit date: | 2023-09-13 | Release date: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Covalent and noncovalent strategies for targeting Lys102 in HIV-1 reverse transcriptase. Eur.J.Med.Chem., 262, 2023
|
|
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
|
|