2QI3
 
 | | Crystal structure of protease inhibitor, MIT-2-AD94 in complex with wild type HIV-1 protease | | Descriptor: | (2S)-N-[(1S,2R)-3-{(1,3-BENZOTHIAZOL-6-YLSULFONYL)[(2S)-2-METHYLBUTYL]AMINO}-1-BENZYL-2-HYDROXYPROPYL]-2-HYDROXY-3-METHYLBUTANAMIDE, PHOSPHATE ION, Protease | | Authors: | Nalam, M.N.L, Schiffer, C.A. | | Deposit date: | 2007-07-03 | | Release date: | 2008-04-22 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | HIV-1 protease inhibitors from inverse design in the substrate envelope exhibit subnanomolar binding to drug-resistant variants.
J.Am.Chem.Soc., 130, 2008
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2QI1
 | | Crystal structure of protease inhibitor, MIT-1-KK81 in complex with wild type HIV-1 protease | | Descriptor: | N-[(1S,2R)-1-BENZYL-2-HYDROXY-3-{[(3-METHOXYPHENYL)SULFONYL](2-THIENYLMETHYL)AMINO}PROPYL]-3,4-DIHYDROXYBENZAMIDE, PHOSPHATE ION, Protease | | Authors: | Schiffer, C.A, Nalam, M.N.L. | | Deposit date: | 2007-07-03 | | Release date: | 2008-04-22 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | HIV-1 protease inhibitors from inverse design in the substrate envelope exhibit subnanomolar binding to drug-resistant variants.
J.Am.Chem.Soc., 130, 2008
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2QCI
 | | HIV-1 Protease mutant D30N with potent Antiviral inhibitor GRL-98065 | | Descriptor: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(2S,3R)-3-HYDROXY-4-(N-ISOBUTYLBENZO[D][1,3]DIOXOLE-5-SULFONAMIDO)-1-PHENYLBUTAN-2-YLCARBAMATE, ACETATE ION, CHLORIDE ION, ... | | Authors: | Wang, Y.F, Tie, Y, Boross, P.I, Tozser, J, Ghosh, A.K, Harrison, R.W, Weber, I.T. | | Deposit date: | 2007-06-19 | | Release date: | 2008-04-22 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Potent new antiviral compound shows similar inhibition and structural interactions with drug resistant mutants and wild type HIV-1 protease.
J.Med.Chem., 50, 2007
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2QD8
 | | HIV-1 Protease Mutant I84V with potent Antiviral inhibitor GRL-98065 | | Descriptor: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(2S,3R)-3-HYDROXY-4-(N-ISOBUTYLBENZO[D][1,3]DIOXOLE-5-SULFONAMIDO)-1-PHENYLBUTAN-2-YLCARBAMATE, ACETATE ION, CHLORIDE ION, ... | | Authors: | Wang, Y.F, Tie, Y, Boross, P.I, Tozser, J, Ghosh, A.K, Harrison, R.W, Weber, I.T. | | Deposit date: | 2007-06-20 | | Release date: | 2008-04-22 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Potent new antiviral compound shows similar inhibition and structural interactions with drug resistant mutants and wild type HIV-1 protease.
J.Med.Chem., 50, 2007
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2QD7
 | | HIV-1 Protease Mutant V82A with potent Antiviral inhibitor GRL-98065 | | Descriptor: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(2S,3R)-3-HYDROXY-4-(N-ISOBUTYLBENZO[D][1,3]DIOXOLE-5-SULFONAMIDO)-1-PHENYLBUTAN-2-YLCARBAMATE, DIMETHYL SULFOXIDE, GLYCEROL, ... | | Authors: | Wang, Y.F, Tie, Y, Boross, P.I, Tozser, J, Ghosh, A.K, Harrison, R.W, Weber, I.T. | | Deposit date: | 2007-06-20 | | Release date: | 2008-04-22 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.11 Å) | | Cite: | Potent new antiviral compound shows similar inhibition and structural interactions with drug resistant mutants and wild type HIV-1 protease.
J.Med.Chem., 50, 2007
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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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2QD6
 | | HIV-1 Protease Mutant I50V with potent Antiviral inhibitor GRL-98065 | | Descriptor: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(2S,3R)-3-HYDROXY-4-(N-ISOBUTYLBENZO[D][1,3]DIOXOLE-5-SULFONAMIDO)-1-PHENYLBUTAN-2-YLCARBAMATE, ACETATE ION, CHLORIDE ION, ... | | Authors: | Wang, Y.F, Tie, Y, Boross, P.I, Tozser, J, Ghosh, A.K, Harrison, R.W, Weber, I.T. | | Deposit date: | 2007-06-20 | | Release date: | 2008-04-22 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.28 Å) | | Cite: | Potent new antiviral compound shows similar inhibition and structural interactions with drug resistant mutants and wild type HIV-1 protease.
J.Med.Chem., 50, 2007
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2QHZ
 | | Crystal structure of protease inhibitor, MIT-1-AC87 in complex with wild type HIV-1 protease | | Descriptor: | (2E)-N-[(1S,2R)-1-BENZYL-2-HYDROXY-3-{(2-THIENYLMETHYL)[(2,4,5-TRIFLUOROPHENYL)SULFONYL]AMINO}PROPYL]-4,4,4-TRIFLUORO-3-METHYLBUT-2-ENAMIDE, PHOSPHATE ION, Protease | | Authors: | Schiffer, C.A, Nalam, M.N.L. | | Deposit date: | 2007-07-03 | | Release date: | 2008-04-22 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | HIV-1 protease inhibitors from inverse design in the substrate envelope exhibit subnanomolar binding to drug-resistant variants.
J.Am.Chem.Soc., 130, 2008
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2QNN
 | | HIV-1 protease in complex with a multiple decorated pyrrolidine-based inhibitor | | Descriptor: | 4,4'-[(3S,4S)-pyrrolidine-3,4-diylbis({[4-(trifluoromethyl)benzyl]imino}sulfonyl)]dibenzamide, CHLORIDE ION, GLYCEROL, ... | | Authors: | Boettcher, J, Blum, A, Heine, A, Diederich, W.E, Klebe, G. | | Deposit date: | 2007-07-19 | | Release date: | 2008-04-15 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | Structure-Guided Design of C2-Symmetric HIV-1 Protease Inhibitors Based on a Pyrrolidine Scaffold.
J.Med.Chem., 51, 2008
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2R38
 | | I84V HIV-1 protease mutant in complex with a carbamoyl decorated pyrrolidine-based inhibitor | | Descriptor: | 4,4'-{(3S,4S)-PYRROLIDINE-3,4-DIYLBIS[(BENZYLIMINO)SULFONYL]}DIBENZAMIDE, CHLORIDE ION, Protease | | Authors: | Boettcher, J, Blum, A, Heine, A, Diederich, W.E, Klebe, G. | | Deposit date: | 2007-08-29 | | Release date: | 2008-09-02 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.81 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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2QHY
 | | Crystal Structure of protease inhibitor, MIT-1-AC86 in complex with wild type HIV-1 protease | | Descriptor: | ACETATE ION, N~2~-ACETYL-N-[(1S,2R)-1-BENZYL-2-HYDROXY-3-{(2-THIENYLMETHYL)[(2,4,5-TRIFLUOROPHENYL)SULFONYL]AMINO}PROPYL]-L-ALANINAMIDE, PHOSPHATE ION, ... | | Authors: | Schiffer, C.A, Nalam, M.N.L. | | Deposit date: | 2007-07-03 | | Release date: | 2008-04-22 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | HIV-1 protease inhibitors from inverse design in the substrate envelope exhibit subnanomolar binding to drug-resistant variants.
J.Am.Chem.Soc., 130, 2008
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2QI0
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2RSP
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2R5P
 | | Crystal Structure Analysis of HIV-1 Subtype C Protease Complexed with Indinavir | | Descriptor: | CHLORIDE ION, N-[2(R)-HYDROXY-1(S)-INDANYL]-5-[(2(S)-TERTIARY BUTYLAMINOCARBONYL)-4(3-PYRIDYLMETHYL)PIPERAZINO]-4(S)-HYDROXY-2(R)-PHENYLMETHYLPENTANAMIDE, Protease, ... | | Authors: | Coman, R.M, Robbins, A.H, McKenna, R, Dunn, B.M. | | Deposit date: | 2007-09-04 | | Release date: | 2007-11-20 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | The Contribution of Naturally Occurring Polymorphisms in Altering the Biochemical and Structural Characteristics of HIV-1 Subtype C Protease
Biochemistry, 47, 2008
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2R5Q
 | | Crystal Structure Analysis of HIV-1 Subtype C Protease Complexed with Nelfinavir | | Descriptor: | 2-[2-HYDROXY-3-(3-HYDROXY-2-METHYL-BENZOYLAMINO)-4-PHENYL SULFANYL-BUTYL]-DECAHYDRO-ISOQUINOLINE-3-CARBOXYLIC ACID TERT-BUTYLAMIDE, Protease | | Authors: | Coman, R.M, Robbins, A.H, McKenna, R, Dunn, B.M. | | Deposit date: | 2007-09-04 | | Release date: | 2007-11-20 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | The Contribution of Naturally Occurring Polymorphisms in Altering the Biochemical and Structural Characteristics of HIV-1 Subtype C Protease
Biochemistry, 47, 2008
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2R8N
 | | Structural Analysis of the Unbound Form of HIV-1 Subtype C Protease | | Descriptor: | GLYCEROL, Pol protein | | Authors: | Coman, R.M, Robbins, A.H, McKenna, R, Dunn, B.M. | | Deposit date: | 2007-09-11 | | Release date: | 2008-07-29 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | High-resolution structure of unbound human immunodeficiency virus 1 subtype C protease: implications of flap dynamics and drug resistance.
Acta Crystallogr.,Sect.D, 64, 2008
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2RKF
 | | HIV-1 PR resistant mutant + LPV | | Descriptor: | GLYCEROL, N-{1-BENZYL-4-[2-(2,6-DIMETHYL-PHENOXY)-ACETYLAMINO]-3-HYDROXY-5-PHENYL-PENTYL}-3-METHYL-2-(2-OXO-TETRAHYDRO-PYRIMIDIN-1-YL)-BUTYRAMIDE, PROTEASE RETROPEPSIN, ... | | Authors: | Rezacova, P, Brynda, J, Kozisek, M, Saskova, K.G, Konvalinka, J. | | Deposit date: | 2007-10-16 | | Release date: | 2008-08-05 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Ninety-nine is not enough: molecular characterization of inhibitor-resistant human immunodeficiency virus type 1 protease mutants with insertions in the flap region
J.Virol., 82, 2008
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2RKG
 | | HIV-1 PR resistant mutant + LPV | | Descriptor: | GLYCEROL, N-{1-BENZYL-4-[2-(2,6-DIMETHYL-PHENOXY)-ACETYLAMINO]-3-HYDROXY-5-PHENYL-PENTYL}-3-METHYL-2-(2-OXO-TETRAHYDRO-PYRIMIDIN-1-YL)-BUTYRAMIDE, PROTEASE RETROPEPSIN | | Authors: | Rezacova, P, Brynda, J, Kozisek, M, Saskova, K, Konvalinka, J. | | Deposit date: | 2007-10-16 | | Release date: | 2008-08-05 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Ninety-nine is not enough: molecular characterization of inhibitor-resistant human immunodeficiency virus type 1 protease mutants with insertions in the flap region
J.Virol., 82, 2008
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2SAM
 | | STRUCTURE OF THE PROTEASE FROM SIMIAN IMMUNODEFICIENCY VIRUS: COMPLEX WITH AN IRREVERSIBLE NON-PEPTIDE INHIBITOR | | Descriptor: | 3-(4-NITRO-PHENOXY)-PROPAN-1-OL, SIV PROTEASE | | Authors: | Rose, R.B, Rose, J.R, Salto, R, Craik, C.S, Stroud, R.M. | | Deposit date: | 1994-07-08 | | Release date: | 1994-10-15 | | Last modified: | 2017-11-29 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structure of the protease from simian immunodeficiency virus: complex with an irreversible nonpeptide inhibitor.
Biochemistry, 32, 1993
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2UPJ
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2UXZ
 | | Two-Carbon-Elongated HIV-1 Protease Inhibitors with a Tertiary- Alcohol-Containing Transition-State Mimic | | Descriptor: | HIV-1 PROTEASE, METHYL [(1S)-1-({2-[(4R)-4-BENZYL-4-HYDROXY-5-{[(1S,2R)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-YL]AMINO}-5-OXOPENTYL]-2-(4-BROMOBENZYL)HYDRAZINO}CARBONYL)-2,2-DIMETHYLPROPYL]CARBAMATE | | Authors: | Ginman, N, Samuelsson, B, Hallberg, A, Unge, J.T, Unge, T.K. | | Deposit date: | 2007-04-02 | | Release date: | 2008-05-20 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Two-Carbon-Elongated HIV-1 Protease Inhibitors with a Tertiary-Alcohol-Containing Transition-State Mimic.
J.Med.Chem., 51, 2008
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2UY0
 | | Two-Carbon-Elongated HIV-1 Protease Inhibitors with a Tertiary- Alcohol-Containing Transition-State Mimic | | Descriptor: | HIV-1 PROTEASE, METHYL [(1S)-1-({2-[(4R)-4-BENZYL-4-HYDROXY-5-{[(1S,2R)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-YL]AMINO}-5-OXOPENTANOYL]-2-(4-BROMOBENZYL)HYDRAZINO}CARBONYL)-2,2-DIMETHYLPROPYL]CARBAMATE | | Authors: | Ginman, N, Samuelsson, B, Hallberg, A, Unge, J.T, Unge, T.K. | | Deposit date: | 2007-04-02 | | Release date: | 2008-05-20 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.76 Å) | | Cite: | Two-Carbon-Elongated HIV-1 Protease Inhibitors with a Tertiary-Alcohol-Containing Transition-State Mimic.
J.Med.Chem., 51, 2008
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2WKZ
 | | 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 (1.7 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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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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2WHH
 | | HIV-1 protease tethered dimer Q-product complex along with nucleophilic water molecule | | Descriptor: | GLUTAMIC ACID, PARA-NITROPHENYLALANINE, POL PROTEIN | | Authors: | Prashar, V, Bihani, S, Das, A, Ferrer, J.L, Hosur, M.V. | | Deposit date: | 2009-05-05 | | Release date: | 2009-12-01 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.69 Å) | | Cite: | Catalytic Water Co-Existing with a Product Peptide in the Active Site of HIV-1 Protease Revealed by X- Ray Structure Analysis.
Plos One, 4, 2009
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