1BWB
 
 | | HIV-1 PROTEASE (V82F/I84V) DOUBLE MUTANT COMPLEXED WITH SD146 OF DUPONT PHARMACEUTICALS | | Descriptor: | PROTEIN (HIV-1 PROTEASE), [4R-(4ALPHA,5ALPHA,6ALPHA,7ALPHA)]-3,3'-{{TETRAHYDRO-5,6-DIHYDROXY-2-OXO-4,7-BIS(PHENYLMETHYL)-1H-1,3-DIAZEPINE-1,3(2H)-DIYL]BIS(METHYLENE)]BIS[N-1H-BENZIMIDAZOL-2-YLBENZAMIDE] | | Authors: | Ala, P, Chang, C.H. | | Deposit date: | 1998-09-22 | | Release date: | 1998-09-30 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Counteracting HIV-1 protease drug resistance: structural analysis of mutant proteases complexed with XV638 and SD146, cyclic urea amides with broad specificities.
Biochemistry, 37, 1998
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3ZPU
 | | Design and Synthesis of P1-P3 Macrocyclic Tertiary Alcohol Comprising HIV-1 Protease Inhibitors | | Descriptor: | CHLORIDE ION, PROTEASE, methyl N-[(2S)-1-[2-[(4-bromophenyl)methyl]-2-[3-[(3Z,8S,11R)-8-tert-butyl-11-oxidanyl-7,10-bis(oxidanylidene)-6,9-diazabicyclo[11.2.2]heptadeca-1(15),3,13,16-tetraen-11-yl]propyl]hydrazinyl]-3,3-dimethyl-1-oxidanylidene-butan-2-yl]carbamate | | Authors: | Joshi, A, Veron, J.B, Unge, J, Rosenquist, A, Wallberg, H, Samuelsson, B, Hallberg, A, Larhed, M. | | Deposit date: | 2013-03-01 | | Release date: | 2013-11-06 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Design and Synthesis of P1-P3 Macrocyclic Tertiary Alcohol Comprising HIV-1 Protease Inhibitors
J.Med.Chem., 56, 2013
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1G35
 | | CRYSTAL STRUCTURE OF HIV-1 PROTEASE IN COMPLEX WITH INHIBITOR, AHA024 | | Descriptor: | 2-[4-(HYDROXY-METHOXY-METHYL)-BENZYL]-7-(4-HYDROXYMETHYL-BENZYL)-1,1-DIOXO-3,6-BIS-PHENOXYMETHYL-1LAMBDA6-[1,2,7]THIADIAZEPANE-4,5-DIOL, HIV-1 PROTEASE | | Authors: | Lindberg, J, Unge, T. | | Deposit date: | 2000-10-23 | | Release date: | 2001-06-06 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Synthesis and comparative molecular field analysis (CoMFA) of symmetric and nonsymmetric cyclic sulfamide HIV-1 protease inhibitors.
J.Med.Chem., 44, 2001
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7XJ7
 | | Crystal structure of engineered HIV-1 Reverse Transcriptase RNase H domain complexed with nitrofuran methoxy(methoxycarbonyl)phenyl ester | | Descriptor: | MANGANESE (II) ION, Reverse Transcriptase RNase H domain, ZINC ION, ... | | Authors: | Lu, H, Komukai, Y, Usami, K, Guo, Y, Qiao, X, Nukaga, M, Hoshino, T. | | Deposit date: | 2022-04-15 | | Release date: | 2022-04-27 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Computational and Crystallographic Analysis of Binding Structures of Inhibitory Compounds for HIV-1 RNase H Activity.
J.Chem.Inf.Model., 62, 2022
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7XJ4
 | | Crystal structure of engineered HIV-1 Reverse Transcriptase RNase H domain complexed with nitrofuran methoxy(methoxycarbonyl)phenyl ester | | Descriptor: | MANGANESE (II) ION, Reverse Transcriptase RNase H domain, S-[5-[(E)-2-phenylethenyl]-1,3,4-oxadiazol-2-yl] 5-nitrothiophene-2-carbothioate, ... | | Authors: | Lu, H, Komukai, Y, Usami, K, Guo, Y, Qiao, X, Nukaga, M, Hoshino, T. | | Deposit date: | 2022-04-15 | | Release date: | 2022-04-27 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Computational and Crystallographic Analysis of Binding Structures of Inhibitory Compounds for HIV-1 RNase H Activity.
J.Chem.Inf.Model., 62, 2022
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5KAO
 | | Crystal structure of wild type HIV-1 protease in complex with GRL-10413 | | Descriptor: | [(3~{a}~{S},4~{R},6~{a}~{R})-2,3,3~{a},4,5,6~{a}-hexahydrofuro[2,3-b]furan-4-yl] ~{N}-[(2~{S},3~{R})-1-(3-chloranyl-4-methoxy-phenyl)-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-3-oxidanyl-butan-2-yl]carbamate, protease | | Authors: | Yedidi, R.S, Delino, N.S, Das, D, Kaufman, J.D, Wingfield, P.T, Ghosh, A.K, Mitsuya, H. | | Deposit date: | 2016-06-01 | | Release date: | 2016-08-31 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | A Modified P1 Moiety Enhances In Vitro Antiviral Activity against Various Multidrug-Resistant HIV-1 Variants and In Vitro Central Nervous System Penetration Properties of a Novel Nonpeptidic Protease Inhibitor, GRL-10413.
Antimicrob.Agents Chemother., 60, 2016
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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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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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6AOC
 | | Crystal Structure of an N-Hydroxythienopyrimidine-2,4-dione RNase H Active Site Inhibitor with Multiple Binding Modes to HIV Reverse Transcriptase | | Descriptor: | 1,2-ETHANEDIOL, 6-benzyl-3-hydroxythieno[2,3-d]pyrimidine-2,4(1H,3H)-dione, MANGANESE (II) ION, ... | | Authors: | Kirby, K.A, Sarafianos, S.G. | | Deposit date: | 2017-08-15 | | Release date: | 2018-08-08 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Design, synthesis and biological evaluations of N-Hydroxy thienopyrimidine-2,4-diones as inhibitors of HIV reverse transcriptase-associated RNase H.
Eur J Med Chem, 141, 2017
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1HVH
 | | NONPEPTIDE CYCLIC CYANOGUANIDINES AS HIV PROTEASE INHIBITORS | | Descriptor: | HIV-1 PROTEASE, {[4-R(-4-ALPHA,5-ALPHA,6-BETA,7-BETA)]-HEXAHYDRO-5,6-BIS(HYDROXY)-1,3-BIS(4-HYDROXYMETHYL)METHYL]-4,7-BIS(PHENYLMETHYL) -2H-1,3-DIAZEPIN-2-YLIDENE]CYANAMIDE} | | Authors: | Chang, C.-H. | | Deposit date: | 1997-12-13 | | Release date: | 1998-12-30 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Nonpeptide cyclic cyanoguanidines as HIV-1 protease inhibitors: synthesis, structure-activity relationships, and X-ray crystal structure studies.
J.Med.Chem., 41, 1998
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4ICL
 | | HIV-1 reverse transcriptase with bound fragment at the incoming dNTP binding site | | Descriptor: | 4-(4-methylpiperazin-1-yl)benzoic 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: | 2012-12-10 | | Release date: | 2013-02-06 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.8 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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1HWR
 | | MOLECULAR RECOGNITION OF CYCLIC UREA HIV PROTEASE INHIBITORS | | Descriptor: | HIV-1 PROTEASE, [4-R-(4-ALPHA,6-BETA,7-BETA]-HEXAHYDRO-5,6-DI(HYDROXY)-1,3-DI(ALLYL)-4,7-BISPHENYLMETHYL)-2H-1,3-DIAZEPINONE | | Authors: | Chang, C.-H. | | Deposit date: | 1998-03-20 | | Release date: | 1999-03-23 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Molecular recognition of cyclic urea HIV-1 protease inhibitors.
J.Biol.Chem., 273, 1998
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1QBR
 | | HIV-1 PROTEASE INHIBITORS WIIH LOW NANOMOLAR POTENCY | | Descriptor: | HIV-1 PROTEASE, [4R-(4ALPHA,5ALPHA,6BETA,7BETA)]-3,3'-[[TETRAHYDRO-5,6-DIHYDROXY-2-OXO-4,7-BIS(PHENYLMETHYL)-1H-1,3-DIAZEPINE-1,3(2H)-D IYL] BIS(METHYLENE)]BIS[N-2-THIAZOLYLBENZAMIDE] | | Authors: | Ala, P, Chang, C.-H. | | Deposit date: | 1997-04-25 | | Release date: | 1997-10-15 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Cyclic urea amides: HIV-1 protease inhibitors with low nanomolar potency against both wild type and protease inhibitor resistant mutants of HIV.
J.Med.Chem., 40, 1997
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1HVK
 | | INFLUENCE OF STEREOCHEMISTRY ON ACTIVITY AND BINDING MODES FOR C2 SYMMETRY-BASED DIOL INHIBITORS OF HIV-1 PROTEASE | | Descriptor: | HIV-1 PROTEASE, N-{1-BENZYL-(2S,3S)-2,3-DIHYDROXY-4-[3-METHYL-2-(3-METHYL-3-PYRIDIN-2-YLMETHYL-UREIDO)-BUTYRYLAMINO]-5-PHENYL-PENTYL}-3-METHYL-2-(3-METHYL-3-PYRIDIN-2-YLMETHYL-UREIDO)-BUTYRAMIDE | | Authors: | Bhat, T.N, Hosur, M.V, Baldwin, E.T, Erickson, J.W. | | Deposit date: | 1994-01-26 | | Release date: | 1994-04-30 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Influence of Stereochemistry on Activity and Binding Modes for C2 Symmetry-Based Diol Inhibitors of HIV-1 Protease
J.Am.Chem.Soc., 116, 1994
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1QBS
 | | HIV-1 PROTEASE INHIBITORS WIIH LOW NANOMOLAR POTENCY | | 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(PHENYLMETHYL)]-2H-1,3-DIAZEPINONE | | Authors: | Ala, P, Chang, C.-H. | | Deposit date: | 1997-04-25 | | Release date: | 1997-10-15 | | Last modified: | 2017-11-29 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Cyclic HIV protease inhibitors: synthesis, conformational analysis, P2/P2' structure-activity relationship, and molecular recognition of cyclic ureas.
J.Med.Chem., 39, 1996
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2XYF
 | | 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-THIOPHEN-3-YLPHENYL)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 (1.8 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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1W5W
 | | HIV-1 protease in complex with fluoro substituted diol-based C2- symmetric inhibitor | | Descriptor: | (2R,3R,4R,5R)-2,5-BIS[(2,4-DIFLUOROBENZYL)OXY]-3,4-DIHYDROXY-N,N'-BIS[(1R,2S)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-YL]HEXAN EDIAMIDE, 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: | 2004-12-22 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.8 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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3AO2
 | | Fragment-based approach to the design of ligands targeting a novel site on HIV-1 integrase | | Descriptor: | (2S,3S)-1,4-DIMERCAPTOBUTANE-2,3-DIOL, 2,3-DIHYDROXY-1,4-DITHIOBUTANE, 3-(7-bromo-1,3-benzodioxol-5-yl)-1-methyl-1H-pyrazol-5-amine, ... | | Authors: | Wielens, J, Chalmers, D.K, Headey, S.J, Parker, M.W, Scanlon, M.J. | | Deposit date: | 2010-09-20 | | Release date: | 2011-03-16 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Fragment-based design of ligands targeting a novel site on the integrase enzyme of human immunodeficiency virus 1
Chemmedchem, 6, 2011
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1W5V
 | | HIV-1 protease in complex with fluoro substituted diol-based C2- symmetric inhibitor | | Descriptor: | HIV-1 PROTEASE, N,N-[2,5-O-DI-3-FLUORO-BENZYL-GLUCARYL]-DI-[1-AMINO-INDAN-2-OL] | | 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: | 2004-12-01 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.8 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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1QBU
 | | HIV-1 PROTEASE INHIBITORS WIIH LOW NANOMOLAR POTENCY | | Descriptor: | HIV-1 PROTEASE, [4R--(1ALPHA,5ALPHA,7BETA)]-3-[(CYCLOPROPHYLMETHYL)HEXAHYDRO-5,6-DIHYDROXY-2-OXO-4,7-BIS(PHENYLMETHYL)-1H-1,3-DIAZEPIN] METHYL-2-THIAZOLYLBENZAMIDE | | Authors: | Ala, P, Chang, C.-H. | | Deposit date: | 1997-04-25 | | Release date: | 1997-10-15 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Cyclic urea amides: HIV-1 protease inhibitors with low nanomolar potency against both wild type and protease inhibitor resistant mutants of HIV.
J.Med.Chem., 40, 1997
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3KT5
 | | Crystal Structure of N88S mutant HIV-1 Protease | | Descriptor: | Protease | | Authors: | Bihani, S.C, Das, A, Prashar, V, Ferrer, J.L, Hosur, M.V. | | Deposit date: | 2009-11-24 | | Release date: | 2010-02-16 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (1.801 Å) | | Cite: | Resistance mechanism revealed by crystal structures of unliganded nelfinavir-resistant HIV-1 protease non-active site mutants N88D and N88S.
Biochem.Biophys.Res.Commun., 389, 2009
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5HRP
 | | HIV Integrase Catalytic Domain containing F185K + A124T mutations complexed with GSK0002 | | Descriptor: | (2S)-tert-butoxy[1-(3,4-difluorobenzyl)-6-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]acetic acid, 1,2-ETHANEDIOL, CACODYLATE ION, ... | | Authors: | Nolte, R.T. | | Deposit date: | 2016-01-24 | | Release date: | 2016-12-14 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.81 Å) | | Cite: | Structural Basis for Inhibitor-Induced Aggregation of HIV Integrase.
PLoS Biol., 14, 2016
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1EBW
 | | HIV-1 protease in complex with the inhibitor BEA322 | | Descriptor: | HIV-1 PROTEASE, N,N-[2,5-O-[DIBENZYL]-GLUCARYL]-DI-[ISOLEUCYL-AMIDO-METHANE] | | Authors: | Unge, T. | | Deposit date: | 2000-01-25 | | Release date: | 2002-06-26 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.81 Å) | | Cite: | Optimization of P1-P3 groups in symmetric and asymmetric HIV-1 protease inhibitors
Eur.J.Biochem., 270, 2003
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1D4I
 | | HIV-1 protease in complex with the inhibitor BEA425 | | Descriptor: | 2,5-DIBENZYLOXY-3-HYDROXY-HEXANEDIOIC ACID BIS-[(2-HYDROXY-INDAN-1-YL)-AMIDE], HIV-1 PROTEASE | | Authors: | Unge, T. | | Deposit date: | 1999-10-04 | | Release date: | 2002-06-26 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.81 Å) | | Cite: | Optimization of P1-P3 groups in symmetric and asymmetric HIV-1 protease inhibitors.
Eur.J.Biochem., 270, 2003
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1D4J
 | | HIV-1 protease in complex with the inhibitor MSL370 | | Descriptor: | 2,5-DIBENZYLOXY-3,4-DIHYDROXY-HEXANEDIOIC ACID 2-CHLORO-6-FLUORO-BENZYLAMIDE (2-HYDROXY-INDAN-1- YL)-AMIDE, HIV-1 PROTEASE | | Authors: | Unge, T. | | Deposit date: | 1999-10-04 | | Release date: | 2002-06-26 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.81 Å) | | Cite: | Optimization of P1-P3 groups in symmetric and asymmetric HIV-1 protease inhibitors.
Eur.J.Biochem., 270, 2003
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