1W5Y
| HIV-1 protease in complex with fluoro substituted diol-based C2- symmetric inhibitor | Descriptor: | (2R,3R,4R,5R)-2,5-BIS[(2,5-DIFLUOROBENZYL)OXY]-3,4-DIHYDROXY-N,N'-BIS[(1S,2R)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-YL]HEXANEDIAMIDE, POL POLYPROTEIN | Authors: | Lindberg, J, Pyring, D, Loewgren, S, Rosenquist, A, Zuccarello, G, Kvarnstroem, I, Zhang, H, Vrang, L, Claesson, B, Hallberg, A, Samuelsson, B, Unge, T. | Deposit date: | 2004-08-10 | Release date: | 2004-10-07 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Symmetric Fluoro-Substituted Diol-Based HIV Protease Inhibitors. Ortho-Fluorinated and Meta-Fluorinated P1/P1'-Benzyloxy Side Groups Significantly Improve the Antiviral Activity and Preserve Binding Efficacy Eur.J.Biochem., 271, 2004
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1MEU
| HIV-1 MUTANT (V82F, I84V) PROTEASE COMPLEXED WITH DMP323 | Descriptor: | HIV-1 PROTEASE, [4-R-(-4-ALPHA,5-ALPHA,6-BETA,7-BETA)]-HEXAHYDRO-5,6-BIS(HYDROXY)-[1,3-BIS([4-HYDROXYMETHYL-PHENYL]METHYL)-4,7-BIS(PHEN YLMETHYL)]-2H-1,3-DIAZEPINONE | Authors: | Ala, P, Chang, C.-H. | Deposit date: | 1997-04-11 | Release date: | 1998-04-15 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Molecular basis of HIV-1 protease drug resistance: structural analysis of mutant proteases complexed with cyclic urea inhibitors. Biochemistry, 36, 1997
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1MER
| HIV-1 MUTANT (I84V) PROTEASE COMPLEXED WITH DMP450 | Descriptor: | HIV-1 PROTEASE, [4-R-(-4-ALPHA,5-ALPHA,6-BETA,7-BETA)]-HEXAHYDRO-5,6-BIS(HYDROXY)-1,3-BIS([(3-AMINO)PHENYL]METHYL)-4,7-BIS(PHENYLMETHYL)-2H-1,3-DIAZEPINONE | Authors: | Ala, P, Chang, C.-H. | Deposit date: | 1997-04-11 | Release date: | 1998-04-15 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Molecular basis of HIV-1 protease drug resistance: structural analysis of mutant proteases complexed with cyclic urea inhibitors. Biochemistry, 36, 1997
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1MES
| HIV-1 MUTANT (I84V) PROTEASE COMPLEXED WITH DMP323 | Descriptor: | HIV-1 PROTEASE, [4-R-(-4-ALPHA,5-ALPHA,6-BETA,7-BETA)]-HEXAHYDRO-5,6-BIS(HYDROXY)-[1,3-BIS([4-HYDROXYMETHYL-PHENYL]METHYL)-4,7-BIS(PHEN YLMETHYL)]-2H-1,3-DIAZEPINONE | Authors: | Ala, P, Chang, C.-H. | Deposit date: | 1997-04-11 | Release date: | 1998-04-15 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Molecular basis of HIV-1 protease drug resistance: structural analysis of mutant proteases complexed with cyclic urea inhibitors. Biochemistry, 36, 1997
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2WL0
| HIV-1 Protease Inhibitors Containing a Tertiary Alcohol in the Transition-State Mimic with Improved Cell-Based Antiviral Activity | Descriptor: | METHYL [(1S)-1-({2-[(3S)-3-BENZYL-3-HYDROXY-4-{[(1S,2R)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-YL]AMINO}-4-OXOBUTYL]-2-(4-PYRIDIN-2-YLBENZYL)HYDRAZINO}CARBONYL)-2,2-DIMETHYLPROPYL]CARBAMATE, PROTEASE | Authors: | Mahalingam, A.K, Axelsson, L, Ekegren, J.K, Wannberg, J, Kihlstrom, J, Wallberg, H, Samuelsson, B, Larhed, M, Hallberg, A, Unge, T. | Deposit date: | 2009-06-19 | Release date: | 2009-12-15 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | HIV-1 Protease Inhibitors with a Transition-State Mimic Comprising a Tertiary Alcohol: Improved Antiviral Activity in Cells. J.Med.Chem., 53, 2010
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6C0O
| Crystal structure of HIV-1 K103N mutant reverse transcriptase 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: | 2018-01-01 | Release date: | 2018-08-01 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.901 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
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2R3W
| I84V HIV-1 protease in complex with a amino decorated pyrrolidine-based inhibitor | Descriptor: | CHLORIDE ION, N,N'-(3S,4S)-PYRROLIDINE-3,4-DIYLBIS(4-AMINO-N-BENZYLBENZENESULFONAMIDE), Protease | Authors: | Boettcher, J, Blum, A, Heine, A, Diederich, W.E, Klebe, G. | Deposit date: | 2007-08-30 | Release date: | 2008-09-02 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.92 Å) | Cite: | Structural and Kinetic Analysis of Pyrrolidine-Based Inhibitors of the Drug-Resistant Ile84Val Mutant of HIV-1 Protease J.Mol.Biol., 383, 2008
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6C0J
| Crystal structure of HIV-1 reverse transcriptase in complex with non-nucleoside inhibitor K-5a2 | Descriptor: | 1,2-ETHANEDIOL, 4-[(4-{[4-(4-cyano-2,6-dimethylphenoxy)thieno[3,2-d]pyrimidin-2-yl]amino}piperidin-1-yl)methyl]benzene-1-sulfonamide, MAGNESIUM ION, ... | Authors: | Yang, Y, Nguyen, L.A, Smithline, Z.B, Steitz, T.A. | Deposit date: | 2018-01-01 | Release date: | 2018-08-01 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.92 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
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6CGF
| Crystal structure of HIV-1 Y188L mutant reverse transcriptase in complex with non-nucleoside inhibitor K-5a2 | Descriptor: | 1,2-ETHANEDIOL, 4-[(4-{[4-(4-cyano-2,6-dimethylphenoxy)thieno[3,2-d]pyrimidin-2-yl]amino}piperidin-1-yl)methyl]benzene-1-sulfonamide, MAGNESIUM ION, ... | Authors: | Yang, Y, Nguyen, L.A, Smithline, Z.B, Steitz, T.A. | Deposit date: | 2018-02-20 | Release date: | 2018-08-01 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.94 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
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6C8Y
| D30N HIV-1 protease in complex with a phenylboronic acid (P2') analog of darunavir | Descriptor: | CHLORIDE ION, GLYCEROL, Protease, ... | Authors: | Windsor, I.W, Raines, R.T, Forest, K.T. | Deposit date: | 2018-01-25 | Release date: | 2018-12-05 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.942 Å) | Cite: | Sub-picomolar Inhibition of HIV-1 Protease with a Boronic Acid. J. Am. Chem. Soc., 140, 2018
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6D0E
| X-ray crystal structure of wild type HIV-1 protease in complex with GRL-084-13 | Descriptor: | (3aS,4S,7aR)-hexahydro-4H-furo[2,3-b]pyran-4-yl [(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}butan-2-yl]carbamate, Protease | Authors: | Yedidi, R.S, Hayashi, H, Ghosh, A.K, Mitsuya, H. | Deposit date: | 2018-04-10 | Release date: | 2019-05-01 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Novel Central Nervous System (CNS)-Targeting Protease Inhibitors for Drug-Resistant HIV Infection and HIV-Associated CNS Complications. Antimicrob.Agents Chemother., 63, 2019
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4IG3
| HIV-1 reverse transcriptase with bound fragment near Knuckles site | Descriptor: | (5S)-6,6-dimethyl-5-[(6R)-8-oxo-6,8-dihydrofuro[3,4-e][1,3]benzodioxol-6-yl]-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-6-ium, 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, DIMETHYL SULFOXIDE, ... | Authors: | Bauman, J.D, Patel, D, Arnold, E. | Deposit date: | 2012-12-15 | Release date: | 2013-02-06 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Detecting Allosteric Sites of HIV-1 Reverse Transcriptase by X-ray Crystallographic Fragment Screening. J.Med.Chem., 56, 2013
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4ID5
| HIV-1 reverse transcriptase with bound fragment at the RNase H primer grip site | Descriptor: | 1-methyl-5-phenyl-1H-pyrazole-4-carboxylic acid, 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, DIMETHYL SULFOXIDE, ... | Authors: | Bauman, J.D, Patel, D, Arnold, E. | Deposit date: | 2012-12-11 | Release date: | 2013-02-06 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Detecting Allosteric Sites of HIV-1 Reverse Transcriptase by X-ray Crystallographic Fragment Screening. J.Med.Chem., 56, 2013
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4KO0
| CRYSTAL STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE (RT) IN COMPLEX WITH an anilinylpyrimidine derivative (JLJ-135) | Descriptor: | 1,2-ETHANEDIOL, 4-[(4-methoxypyrimidin-2-yl)amino]-2-[(3-methylbut-2-en-1-yl)oxy]benzonitrile, HIV-1 reverse transcriptase, ... | Authors: | Das, K, Bauman, J.D, Arnold, E. | Deposit date: | 2013-05-10 | Release date: | 2013-08-14 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Extension into the entrance channel of HIV-1 reverse transcriptase-Crystallography and enhanced solubility. Bioorg.Med.Chem.Lett., 23, 2013
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6C0L
| Crystal structure of HIV-1 E138K mutant reverse transcriptase in complex with non-nucleoside inhibitor K-5a2 | Descriptor: | 1,2-ETHANEDIOL, 4-[(4-{[4-(4-cyano-2,6-dimethylphenoxy)thieno[3,2-d]pyrimidin-2-yl]amino}piperidin-1-yl)methyl]benzene-1-sulfonamide, MAGNESIUM ION, ... | Authors: | Yang, Y, Nguyen, L.A, Smithline, Z.B, Steitz, T.A. | Deposit date: | 2018-01-01 | Release date: | 2018-08-01 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.95 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
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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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6C0K
| Crystal structure of HIV-1 K103N mutant reverse transcriptase in complex with non-nucleoside inhibitor K-5a2 | Descriptor: | 1,2-ETHANEDIOL, 4-[(4-{[4-(4-cyano-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: | 2018-01-01 | Release date: | 2018-08-01 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.958 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
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6DUF
| Crystal structure of HIV-1 reverse transcriptase V106A/F227L 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 (1.963 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
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1ZSF
| Crystal Structure of Complex of a Hydroxyethylamine Inhibitor with HIV-1 Protease at 2.0A Resolution | Descriptor: | N-{(2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-4-phenylbutyl}-L-phenylalanyl-L-alpha-glutamyl-L-phenylalaninamide, PROTEASE RETROPEPSIN | Authors: | Duskova, J, Skalova, T, Dohnalek, J, Petrokova, H, Hasek, J. | Deposit date: | 2005-05-24 | Release date: | 2006-04-25 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | On the role of the R configuration of the reaction-intermediate isostere in HIV-1 protease-inhibitor binding: X-ray structure at 2.0 A resolution. Acta Crystallogr.,Sect.D, 62, 2006
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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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1HTG
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1AJV
| HIV-1 PROTEASE IN COMPLEX WITH THE CYCLIC SULFAMIDE INHIBITOR AHA006 | Descriptor: | 2,7-DIBENZYL-1,1-DIOXO-3,6-BIS-PHENOXYMETHYL-[1,2,7]THIADIAZEPANE-4,5-DIOL, HIV-1 PROTEASE | Authors: | Backbro, K, Unge, T. | Deposit date: | 1997-05-11 | Release date: | 1997-08-20 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Unexpected binding mode of a cyclic sulfamide HIV-1 protease inhibitor. J.Med.Chem., 40, 1997
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1AXA
| ACTIVE-SITE MOBILITY IN HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 PROTEASE AS DEMONSTRATED BY CRYSTAL STRUCTURE OF A28S MUTANT | Descriptor: | HIV-1 PROTEASE, N-[[1-[N-ACETAMIDYL]-[1-CYCLOHEXYLMETHYL-2-HYDROXY-4-ISOPROPYL]-BUT-4-YL]-CARBONYL]-GLUTAMINYL-ARGINYL-AMIDE | Authors: | Hong, L, Hartsuck, J.A, Foundling, S, Ermolieff, J, Tang, J. | Deposit date: | 1997-10-13 | Release date: | 1998-04-15 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Active-site mobility in human immunodeficiency virus, type 1, protease as demonstrated by crystal structure of A28S mutant. Protein Sci., 7, 1998
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2XYE
| HIV-1 Inhibitors with a Tertiary-Alcohol-containing Transition-State Mimic and various P2 and P1 prime Substituents | Descriptor: | METHYL N-[(2S)-1-[2-[(4R)-5-[[(2S)-3,3-DIMETHYL-1-METHYLAMINO-1-OXO-BUTAN-2-YL]AMINO]-4-HYDROXY-5-OXO-4-(PHENYLMETHYL)PENTYL]-2-[(4-PHENYLPHENYL)METHYL]HYDRAZINYL]-3,3-DIMETHYL-1-OXO-BUTAN-2-YL]CARBAMATE, PROTEASE | Authors: | Ohrngren, P, Wu, X, Persson, M, Ekegren, J.K, Wallberg, H, Rosenquist, A, Samuelsson, B, Unge, T, Larhed, M. | Deposit date: | 2010-11-17 | Release date: | 2011-12-07 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | HIV-1 Protease Inhibitors with a Tertiary Alcohol Containing Transition-State Mimic and Various P2 and P1' Substituents Med.Chem.Commun., 2, 2011
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1AJX
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