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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6PJO
| HIV-1 Protease NL4-3 WT in Complex with LR2-42 | Descriptor: | Protease NL4-3, SULFATE ION, methyl [(1S)-1-cyclopentyl-2-({(2S,4S,5S)-5-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-4-hydroxy-1,6-diphenylhexan-2-yl}amino)-2-oxoethyl]carbamate | Authors: | Lockbaum, G.J, Rusere, L.N, Henes, M, Kosovrasti, K, Lee, S.K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A. | Deposit date: | 2019-06-28 | Release date: | 2020-07-01 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Structural Analysis of Potent Hybrid HIV-1 Protease Inhibitors Containing Bis-tetrahydrofuran in a Pseudosymmetric Dipeptide Isostere. J.Med.Chem., 63, 2020
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6UWC
| X-ray crystal structure of wild type HIV-1 protease in complex with GRL-08613 | Descriptor: | (3aS,4S,7aR)-hexahydro-4H-furo[2,3-b]pyran-4-yl {(2S,3R)-1-(4-fluorophenyl)-3-hydroxy-4-[(2-methylpropyl)({2-[(propan-2-yl)amino]-1,3-benzothiazol-6-yl}sulfonyl)amino]butan-2-yl}carbamate, Protease | Authors: | Yedidi, R.S, Hayashi, H, Ghosh, A.K, Mitsuya, H. | Deposit date: | 2019-11-05 | Release date: | 2020-11-18 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Fluorine Modifications Contribute to Potent Antiviral Activity against Highly Drug-Resistant HIV-1 and Favorable Blood-Brain Barrier Penetration Property of Novel Central Nervous System-Targeting HIV-1 Protease Inhibitors In Vitro. Antimicrob.Agents Chemother., 66, 2022
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6UWB
| X-ray crystal structure of wild type HIV-1 protease in complex with GRL-08513 | Descriptor: | (3aS,4S,7aR)-hexahydro-4H-furo[2,3-b]pyran-4-yl {(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(2-methylpropyl)({2-[(propan-2-yl)amino]-1,3-benzothiazol-6-yl}sulfonyl)amino]butan-2-yl}carbamate, Protease | Authors: | Yedidi, R.S, Hayashi, H, Ghosh, A.K, Mitsuya, H. | Deposit date: | 2019-11-05 | Release date: | 2020-11-18 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Fluorine Modifications Contribute to Potent Antiviral Activity against Highly Drug-Resistant HIV-1 and Favorable Blood-Brain Barrier Penetration Property of Novel Central Nervous System-Targeting HIV-1 Protease Inhibitors In Vitro. Antimicrob.Agents Chemother., 66, 2022
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1G2K
| HIV-1 PROTEASE WITH CYCLIC SULFAMIDE INHIBITOR, AHA047 | Descriptor: | 3-(7-BENZYL-4,5-DIHYDROXY-1,1-DIOXO-3,6-BIS-PHENOXYMETHYL-1L6-[1,2,7]THIADIAZEPAN-2-YLMETHYL)-N-METHYL-BENZAMIDE, PROTEASE RETROPEPSIN | Authors: | Lindberg, J, Unge, T. | Deposit date: | 2000-10-20 | Release date: | 2001-06-01 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (1.95 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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4LL3
| Structure of wild-type HIV protease in complex with darunavir | Descriptor: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, Protease | Authors: | Grantz Saskova, K, Rezacova, P, Brynda, J, Kozisek, M, Konvalinka, J. | Deposit date: | 2013-07-09 | Release date: | 2014-04-16 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Thermodynamic and structural analysis of HIV protease resistance to darunavir - analysis of heavily mutated patient-derived HIV-1 proteases. Febs J., 281, 2014
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3LZS
| Crystal Structure of HIV-1 CRF01_AE Protease in Complex with Darunavir | Descriptor: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, ACETATE ION, HIV-1 protease | Authors: | Schiffer, C.A, Bandaranayake, R.M. | Deposit date: | 2010-03-01 | Release date: | 2010-08-11 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | The Effect of Clade-Specific Sequence Polymorphisms on HIV-1 Protease Activity and Inhibitor Resistance Pathways. J.Virol., 84, 2010
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2I0D
| Crystal structure of AD-81 complexed with wild type HIV-1 protease | Descriptor: | (5S)-3-(3-ACETYLPHENYL)-N-[(1S,2R)-1-BENZYL-2-HYDROXY-3-{ISOBUTYL[(4-METHOXYPHENYL)SULFONYL]AMINO}PROPYL]-2-OXO-1,3-OXAZOLIDINE-5-CARBOXAMIDE, ACETATE ION, PHOSPHATE ION, ... | Authors: | Nalam, M.N.L, Schiffer, C.A, Ali, A, Reddy, K.K, Cao, H, Anjum, S.G, Rana, T.M. | Deposit date: | 2006-08-10 | Release date: | 2006-12-19 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Discovery of HIV-1 Protease Inhibitors with Picomolar Affinities Incorporating N-Aryl-oxazolidinone-5-carboxamides as Novel P2 Ligands. J.Med.Chem., 49, 2006
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3MXD
| Crystal structure of HIV-1 protease inhibitor KC53 in complex with wild-type protease | Descriptor: | (5S)-N-{(1S,2R)-3-[(1,3-benzodioxol-5-ylsulfonyl)(2-methylpropyl)amino]-1-benzyl-2-hydroxypropyl}-3-(2-hydroxyphenyl)-2 -oxo-1,3-oxazolidine-5-carboxamide, ACETATE ION, HIV-1 protease, ... | Authors: | Nalam, M.N.L, Schiffer, C.A. | Deposit date: | 2010-05-07 | Release date: | 2010-11-10 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Structure-Based Design, Synthesis, and Structure-Activity Relationship Studies of HIV-1 Protease Inhibitors Incorporating Phenyloxazolidinones. J.Med.Chem., 53, 2010
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4HLA
| Crystal structure of wild type HIV-1 protease in complex with darunavir | Descriptor: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, Protease | Authors: | Yedidi, R.S, Garimella, H, Palmer, I, Das, D, Wingfield, P.T, Ghosh, A.K, Mitsuya, H. | Deposit date: | 2012-10-16 | Release date: | 2013-07-24 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | P2' benzene carboxylic acid moiety is associated with decrease in cellular uptake: evaluation of novel non-peptidic HIV-1 protease inhibitors containing P2 bis-tetrahydrofuran moiety. Antimicrob.Agents Chemother., 57, 2013
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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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4NJT
| Crystal structure of multidrug-resistant clinical isolate A02 HIV-1 protease in complex with darunavir | Descriptor: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, Protease | Authors: | Yedidi, R.S, Garimella, H, Chang, S.B, Kaufman, J.D, Das, D, Wingfield, P.T, Ghosh, A.K, Mitsuya, H. | Deposit date: | 2013-11-11 | Release date: | 2014-04-02 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | A Conserved Hydrogen-Bonding Network of P2 bis-Tetrahydrofuran-Containing HIV-1 Protease Inhibitors (PIs) with a Protease Active-Site Amino Acid Backbone Aids in Their Activity against PI-Resistant HIV. Antimicrob.Agents Chemother., 58, 2014
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7M9T
| HIV-1 Protease WT (NL4-3) in Complex with NR02-73 | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-3-hydroxy-4-{[(1S)-1-hydroxy-2,3-dihydro-1H-indene-5-sulfonyl][(2S)-2-methylbutyl]amino}-1-phenylbutan-2-yl]carbamate, Protease, SULFATE ION | Authors: | Lockbaum, G.J, Schiffer, C.A. | Deposit date: | 2021-03-31 | Release date: | 2022-08-31 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | HIV-1 Protease WT (NL4-3) in Complex with NR02-73 To Be Published
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3O99
| Crystal Structure of wild-type HIV-1 Protease in complex with kd13 | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-3-{[(4-aminophenyl)sulfonyl][(2S)-2-methylbutyl]amino}-1-benzyl-2-hydroxypropyl]carbamate, ACETATE ION, PHOSPHATE ION, ... | Authors: | Schiffer, C.A, Nalam, M.N.L. | Deposit date: | 2010-08-04 | Release date: | 2011-08-10 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Substrate envelope-designed potent HIV-1 protease inhibitors to avoid drug resistance. Chem.Biol., 20, 2013
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3SAA
| Crystal structure of Wild-type HIV-1 protease in complex With AF77 | Descriptor: | N-[(2S,3R)-4-{(cyclohexylmethyl)[(4-methoxyphenyl)sulfonyl]amino}-3-hydroxy-1-phenylbutan-2-yl]-3-hydroxybenzamide, PHOSPHATE ION, Protease | Authors: | Schiffer, C.A, Nalam, M.N.L. | Deposit date: | 2011-06-02 | Release date: | 2012-06-06 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Protease Inhibitors that protrude out from substrate envelope are more susceptible to developing drug resistance To be Published
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2Q5K
| Crystal structure of lopinavir bound to wild type HIV-1 protease | Descriptor: | 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, PHOSPHATE ION, Protease | Authors: | Schiffer, C.A, Nalam, M.N.L. | Deposit date: | 2007-06-01 | Release date: | 2007-09-04 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Design and Synthesis of HIV-1 Protease Inhibitors Incorporating Oxazolidinones as P2/P2' Ligands in Pseudosymmetric Dipeptide Isosteres. J.Med.Chem., 50, 2007
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3OXW
| Crystal Structure of HIV-1 I50V, A71V Protease in Complex with the Protease Inhibitor Darunavir | Descriptor: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, 1,2-ETHANEDIOL, ACETATE ION, ... | Authors: | Mittal, S, Bandaranayake, R.M, Schiffer, C.A. | Deposit date: | 2010-09-22 | Release date: | 2011-09-28 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Structural and thermodynamic basis of amprenavir/darunavir and atazanavir resistance in HIV-1 protease with mutations at residue 50. J.Virol., 87, 2013
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7MAP
| Drug Resistant HIV-1 Protease (L10I, V32I, L33F, K45I, M46I, I50V, A71V, V82I, I84V) in Complex with DRV | Descriptor: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, Protease | Authors: | Lockbaum, G.J, Schiffer, C.A. | Deposit date: | 2021-03-31 | Release date: | 2022-11-09 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.951 Å) | Cite: | Drug Resistant HIV-1 Protease (L10I, V32I, L33F, K45I, M46I, I50V, A71V, V82I, I84V) in Complex with DRV To Be Published
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6DH8
| Crystal structure of HIV-1 Protease NL4-3 I50V Mutant in complex with UMass6 | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-3-{[(4-aminophenyl)sulfonyl](2-ethylbutyl)amino}-1-benzyl-2-hydroxypropyl]carbamate, Protease, SULFATE ION | Authors: | Lockbaum, G.J, Schiffer, C.A. | Deposit date: | 2018-05-18 | Release date: | 2018-12-26 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.951 Å) | Cite: | Structural Adaptation of Darunavir Analogues against Primary Mutations in HIV-1 Protease. ACS Infect Dis, 5, 2019
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7LE0
| HIV-1 Protease WT (NL4-3) in Complex with a Darunavir Derivative | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{[(1,3-benzothiazol-6-yl)sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate, Protease, SULFATE ION | Authors: | Lockbaum, G.J, Rusere, L.N, Henes, M, Kosovrasti, K, Lee, S.K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A. | Deposit date: | 2021-01-14 | Release date: | 2022-07-06 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.952 Å) | Cite: | HIV-1 Protease Inhibitors with a P1 Phosphonate Modification Maintain Potency against Drug Resistant Variants by Increased van der Waals Contacts with Flaps Residues To Be Published
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7M9Q
| HIV-1 Protease WT (NL4-3) in Complex with LR4-33 | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-3-hydroxy-4-[{4-[(1S)-1-hydroxyethyl]benzene-1-sulfonyl}(2-methylpropyl)amino]-1-{4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl}butan-2-yl]carbamate, Protease, SULFATE ION | Authors: | Lockbaum, G.J, Schiffer, C.A. | Deposit date: | 2021-03-31 | Release date: | 2022-04-06 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.952 Å) | Cite: | HIV-1 Protease WT (NL4-3) in Complex with LR4-33 To Be Published
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6DGY
| Crystal structure of HIV-1 Protease NL4-3 WT in complex with UMass1 | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-3-{[(4-aminophenyl)sulfonyl][(2S)-2-methylbutyl]amino}-1-benzyl-2-hydroxypropyl]carbamate, Protease, SULFATE ION | Authors: | Lockbaum, G.J, Schiffer, C.A. | Deposit date: | 2018-05-18 | Release date: | 2018-12-26 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.954 Å) | Cite: | Structural Adaptation of Darunavir Analogues against Primary Mutations in HIV-1 Protease. ACS Infect Dis, 5, 2019
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4RVX
| Crystal structure of multidrug-resistant clinical isolate A02 HIV-1 protease in complex with non-peptidic inhibitor, GRL079 | Descriptor: | (4S)-4-amino-N-[(2S,3S)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]-3,4-dihydro-2H-chromene-6-carboxamide, HIV-1 Protease | Authors: | Yedidi, R.S, Garimella, H, Kaufman, J.D, Das, D, Wingfield, P.T, Ghosh, A.K, Mitsuya, H. | Deposit date: | 2014-11-28 | Release date: | 2016-05-04 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.955 Å) | Cite: | Enhanced antiviral activity by the P2-tris-tetrahydrofuran moiety of GRL-0519, a novel nonpeptidic HIV-1 protease inhibitor (PI), against multi-PI-resistant and highly darunavir-resistant strains of HIV-1. To be Published
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7LEG
| HIV-1 Protease WT (NL4-3) in Complex with PU8 (LR4-06) | Descriptor: | Protease, SULFATE ION, diethyl [(4-{(2S,3R)-4-[(2-ethylbutyl){[4-(hydroxymethyl)phenyl]sulfonyl}amino]-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxybutyl}phenoxy)methyl]phosphonate | Authors: | Lockbaum, G.J, Rusere, L.N, Henes, M, Kosovrasti, K, Lee, S.K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A. | Deposit date: | 2021-01-14 | Release date: | 2022-01-26 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | HIV-1 Protease Inhibitors with a P1 Phosphonate Modification Maintain Potency against Drug Resistant Variants by Increased van der Waals Contacts with Flaps Residues To Be Published
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3LIN
| crystal structure of HTLV protease complexed with the inhibitor, KNI-10562 | Descriptor: | N-[(2S,3S)-4-{(4R)-4-[(2,2-dimethylpropyl)carbamoyl]-5,5-dimethyl-1,3-thiazolidin-3-yl}-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-N~2~-{(2S)-2-[(methoxycarbonyl)amino]-2-phenylacetyl}-3-methyl-L-valinamide, Protease | Authors: | Satoh, T, Li, M, Nguyen, J, Kiso, Y, Wlodawer, A, Gustchina, A. | Deposit date: | 2010-01-25 | Release date: | 2010-07-14 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | Crystal structures of inhibitor complexes of human T-cell leukemia virus (HTLV-1) protease. J.Mol.Biol., 401, 2010
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