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3EM6	Crystal structure of I50L/A71V mutant of hiv-1 protease in complex with 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, ACETATE ION, PHOSPHATE ION, ... Authors: Royer, C.J, King, N.M, Prabu-Jeyabalan, M, Ng, C, Nalivaika, E.A, Schiffer, C.A. Deposit date: 2008-09-23 Release date: 2009-09-01 Last modified: 2024-03-13 Method: X-RAY DIFFRACTION (2.1 Å) Cite: Kinetic and structural studies on atazanavir specific I50L drug-resistant HIV-1 protease mutant. To be Published
2ZYE	Structure of HIV-1 Protease in Complex with Potent Inhibitor KNI-272 Determined by Neutron Crystallography Descriptor: (4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-({N-[(isoquinolin-5-yloxy)acetyl]-S-methyl-L-cysteinyl}amino)-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide, protease Authors: Adachi, M, Ohhara, T, Tamada, T, Okazaki, N, Kuroki, R. Deposit date: 2009-01-20 Release date: 2009-03-24 Last modified: 2024-05-29 Method: NEUTRON DIFFRACTION (1.9 Å) Cite: Structure of HIV-1 protease in complex with potent inhibitor KNI-272 determined by high-resolution X-ray and neutron crystallography. Proc.Natl.Acad.Sci.USA, 2009
3EC0	High Resolution HIV-2 Protease Structure in Complex with Antiviral Inhibitor GRL-06579A Descriptor: (3AS,5R,6AR)-HEXAHYDRO-2H-CYCLOPENTA[B]FURAN-5-YL (2S,3S)-3-HYDROXY-4-(4-(HYDROXYMETHYL)-N-ISOBUTYLPHENYLSULFONAMIDO)-1-PHENYLBUTAN-2-YLCARBAMATE, CHLORIDE ION, IMIDAZOLE, ... Authors: Kovalevsky, A.Y, Weber, I.T. Deposit date: 2008-08-28 Release date: 2008-09-16 Last modified: 2023-11-01 Method: X-RAY DIFFRACTION (1.18 Å) Cite: Structural evidence for effectiveness of darunavir and two related antiviral inhibitors against HIV-2 protease J.Mol.Biol., 384, 2008
3EL0	Crystal structure of the inhibitor Nelfinavir (NFV) in complex with a multi-drug resistant HIV-1 protease variant (L10I/G48V/I54V/V64I/V82A) (Refer: FLAP+ in citation) Descriptor: 2-[2-HYDROXY-3-(3-HYDROXY-2-METHYL-BENZOYLAMINO)-4-PHENYL SULFANYL-BUTYL]-DECAHYDRO-ISOQUINOLINE-3-CARBOXYLIC ACID TERT-BUTYLAMIDE, ACETATE ION, PHOSPHATE ION, ... Authors: Prabu-Jeyabalan, M, King, N.M. Deposit date: 2008-09-19 Release date: 2009-09-01 Last modified: 2024-02-21 Method: X-RAY DIFFRACTION (2 Å) Cite: Extreme Entropy-Enthalpy Compensation in a Drug-Resistant Variant of HIV-1 Protease. Acs Chem.Biol., 7, 2012
3EKP	Crystal Structure of the inhibitor Amprenavir (APV) in complex with a multi-drug resistant HIV-1 protease variant (L10I/G48V/I54V/V64I/V82A)Refer: FLAP+ in citation Descriptor: ACETATE ION, PHOSPHATE ION, Protease, ... Authors: Prabu-Jayabalan, M, King, N.M, Bandaranayake, R.M. Deposit date: 2008-09-19 Release date: 2009-09-01 Last modified: 2024-02-21 Method: X-RAY DIFFRACTION (2.15 Å) Cite: Extreme Entropy-Enthalpy Compensation in a Drug-Resistant Variant of HIV-1 Protease. Acs Chem.Biol., 7, 2012
3EM3	Crystal structure of amprenavir (APV) in complex with a drug resistant HIV-1 protease variant (I50L/A71V). Descriptor: ACETATE ION, Protease, {3-[(4-AMINO-BENZENESULFONYL)-ISOBUTYL-AMINO]-1-BENZYL-2-HYDROXY-PROPYL}-CARBAMIC ACID TETRAHYDRO-FURAN-3-YL ESTER Authors: Prabu-Jeyabalan, M, King, N, Royer, C, Schiffer, C. Deposit date: 2008-09-23 Release date: 2009-09-01 Last modified: 2023-09-06 Method: X-RAY DIFFRACTION (2.2 Å) Cite: Kinetic and Structural Studies on Atazanavir-specific I50L Drug-Resistant HIV-1 Protease Mutant To be Published
3EKV	Crystal structure of the wild type HIV-1 protease with the inhibitor, Amprenavir Descriptor: ACETATE ION, Protease, {3-[(4-AMINO-BENZENESULFONYL)-ISOBUTYL-AMINO]-1-BENZYL-2-HYDROXY-PROPYL}-CARBAMIC ACID TETRAHYDRO-FURAN-3-YL ESTER Authors: Schiffer, C.A, Nalam, M.N.L. Deposit date: 2008-09-19 Release date: 2009-09-01 Last modified: 2023-08-30 Method: X-RAY DIFFRACTION (1.75 Å) Cite: Extreme Entropy-Enthalpy Compensation in a Drug-Resistant Variant of HIV-1 Protease. Acs Chem.Biol., 7, 2012
3EL5	Crystal structure of nelfinavir (NFV) complexed with a multidrug variant (ACT) (V82T/I84V) of HIV-1 protease Descriptor: 2-[2-HYDROXY-3-(3-HYDROXY-2-METHYL-BENZOYLAMINO)-4-PHENYL SULFANYL-BUTYL]-DECAHYDRO-ISOQUINOLINE-3-CARBOXYLIC ACID TERT-BUTYLAMIDE, ACETATE ION, Protease Authors: King, N, Prabu-Jeyabalan, M, Schiffer, C. Deposit date: 2008-09-20 Release date: 2009-09-01 Last modified: 2023-08-30 Method: X-RAY DIFFRACTION (1.6 Å) Cite: Extreme Entropy-Enthalpy Compensation in a Drug-Resistant Variant of HIV-1 Protease. Acs Chem.Biol., 7, 2012
3EM4	Crystal structure of atazanavir (ATV) in complex with I50L/A71V drug-resistant HIV-1 protease Descriptor: (3S,8S,9S,12S)-3,12-BIS(1,1-DIMETHYLETHYL)-8-HYDROXY-4,11-DIOXO-9-(PHENYLMETHYL)-6-[[4-(2-PYRIDINYL)PHENYL]METHYL]-2,5, 6,10,13-PENTAAZATETRADECANEDIOIC ACID DIMETHYL ESTER, PHOSPHATE ION, ... Authors: Prabu-Jeyabalan, M, King, N, Royer, C, Schiffer, C. Deposit date: 2008-09-23 Release date: 2009-09-01 Last modified: 2024-03-13 Method: X-RAY DIFFRACTION (2.1 Å) Cite: Kinetic and Structural studies on atazanavir-specific I50L drug-resistant HIV-1 protease mutant To be Published
3EKW	Crystal structure of the inhibitor Atazanavir (ATV) in complex with a multi-drug resistance HIV-1 protease variant (L10I/G48V/I54V/V64I/V82A) Refer: FLAP+ in citation. Descriptor: (3S,8S,9S,12S)-3,12-BIS(1,1-DIMETHYLETHYL)-8-HYDROXY-4,11-DIOXO-9-(PHENYLMETHYL)-6-[[4-(2-PYRIDINYL)PHENYL]METHYL]-2,5, 6,10,13-PENTAAZATETRADECANEDIOIC ACID DIMETHYL ESTER, PHOSPHATE ION, ... Authors: Prabu-Jeyabalan, M, King, N.M, Bandaranayake, R.M. Deposit date: 2008-09-19 Release date: 2009-09-01 Last modified: 2024-02-21 Method: X-RAY DIFFRACTION (1.6 Å) Cite: Extreme Entropy-Enthalpy Compensation in a Drug-Resistant Variant of HIV-1 Protease. Acs Chem.Biol., 7, 2012
4EP2	Crystal Structure of inactive single chain wild-type HIV-1 Protease in Complex with the substrate RT-RH Descriptor: GLYCEROL, PHOSPHATE ION, protease, ... Authors: Schiffer, C.A, Mittal, S. Deposit date: 2012-04-16 Release date: 2012-06-06 Last modified: 2024-02-28 Method: X-RAY DIFFRACTION (1.9 Å) Cite: Structural, kinetic, and thermodynamic studies of specificity designed HIV-1 protease. Protein Sci., 21, 2012
4EPJ	Crystal Structure of inactive single chain wild-type HIV-1 Protease in Complex with the substrate p2-NC Descriptor: 1,2-ETHANEDIOL, ACETATE ION, BETA-MERCAPTOETHANOL, ... Authors: Schiffer, C.A, Mittal, S. Deposit date: 2012-04-17 Release date: 2012-06-06 Last modified: 2024-02-28 Method: X-RAY DIFFRACTION (1.69 Å) Cite: Structural, kinetic, and thermodynamic studies of specificity designed HIV-1 protease. Protein Sci., 21, 2012
4EQJ	Crystal Structure of inactive single chain variant of HIV-1 Protease in Complex with the substrate RT-RH Descriptor: 1,2-ETHANEDIOL, GLYCEROL, protease, ... Authors: Schiffer, C.A, Mittal, S. Deposit date: 2012-04-19 Release date: 2012-06-06 Last modified: 2024-02-28 Method: X-RAY DIFFRACTION (1.8 Å) Cite: Structural, kinetic, and thermodynamic studies of specificity designed HIV-1 protease. Protein Sci., 21, 2012
4EJL	Apo HIV Protease (PR) dimer in closed form with fragment 1F1-N in the outside/top of flap Descriptor: DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, GLYCEROL, ... Authors: Tiefenbrunn, T, Stout, C.D. Deposit date: 2012-04-06 Release date: 2013-05-01 Last modified: 2024-02-28 Method: X-RAY DIFFRACTION (2.445 Å) Cite: Small molecule regulation of protein conformation by binding in the Flap of HIV protease. Acs Chem.Biol., 8, 2013
4EJD	HIV Protease (PR) dimer in closed form with pepstatin in active site and fragment 1F1 in the outside/top of flap Descriptor: 1H-indole-6-carboxylic acid, BETA-MERCAPTOETHANOL, GLYCEROL, ... Authors: Tiefenbrunn, T, Stout, C.D. Deposit date: 2012-04-06 Release date: 2013-05-01 Last modified: 2014-02-19 Method: X-RAY DIFFRACTION (1.103 Å) Cite: Small molecule regulation of protein conformation by binding in the Flap of HIV protease. Acs Chem.Biol., 8, 2013
4EXH	The crystal structure of xmrv protease complexed with acetyl-pepstatin Descriptor: ACETYL-PEPSTATIN, FORMIC ACID, Putative gag-pro-pol polyprotein Authors: Li, M, Wlodawer, A. Deposit date: 2012-04-30 Release date: 2012-08-01 Last modified: 2017-11-15 Method: X-RAY DIFFRACTION (2 Å) Cite: Inhibition of XMRV and HIV-1 proteases by pepstatin A and acetyl-pepstatin. Febs J., 279, 2012
4EP3	Crystal Structure of inactive single chain wild-type HIV-1 Protease in Complex with the substrate CA-p2 Descriptor: BETA-MERCAPTOETHANOL, GLYCEROL, protease, ... Authors: Schiffer, C.A, Mittal, S. Deposit date: 2012-04-16 Release date: 2012-06-06 Last modified: 2024-02-28 Method: X-RAY DIFFRACTION (1.81 Å) Cite: Structural, kinetic, and thermodynamic studies of specificity designed HIV-1 protease. Protein Sci., 21, 2012
4F74	Crystal Structure of active HIV-1 Protease in Complex with the N terminal product of the substrate MA-CA. Descriptor: N terminal product of substrate MA-CA, Protease Authors: Schiffer, C.A, Mittal, S, Nalam, M.N.L. Deposit date: 2012-05-15 Release date: 2013-05-15 Last modified: 2024-02-28 Method: X-RAY DIFFRACTION (2.2 Å) Cite: Crystal Structure of active HIV-1 Protease in Complex with the N terminal product of the substrate MA-CA. To be Published
4FAF	Substrate CA/p2 in Complex with a Human Immunodeficiency Virus Type 1 Protease Variant Descriptor: HIV-1 protease, substrate CA/p2 peptide Authors: Wang, Y, Dewdney, T.G, Liu, Z, Reiter, S.J, Brunzelle, J.S, Kovari, I.A, Kovari, L.C. Deposit date: 2012-05-22 Release date: 2012-08-29 Last modified: 2024-05-22 Method: X-RAY DIFFRACTION (2.1 Å) Cite: Higher Desolvation Energy Reduces Molecular Recognition in Multi-Drug Resistant HIV-1 Protease. Biology (Basel), 1, 2012
4F73	Crystal Structure of active HIV-1 Protease in Complex with the N terminal product of CA-p2 cleavage site Descriptor: ACETATE ION, GLYCEROL, N terminal product of substrate CA-p2, ... Authors: Schiffer, C.A, Mittal, S, Nalam, M.N.L. Deposit date: 2012-05-15 Release date: 2013-05-15 Last modified: 2024-02-28 Method: X-RAY DIFFRACTION (1.9 Å) Cite: Crystal Structure of active HIV-1 Protease in Complex with the N terminal product of CA-p2 cleavage site To be Published
4DQF	Crystal Structure of (G16A/L38A) HIV-1 Protease 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, 1,2-ETHANEDIOL, Aspartyl protease, ... Authors: Schiffer, C.A, Mittal, S. Deposit date: 2012-02-15 Release date: 2012-03-07 Last modified: 2024-02-28 Method: X-RAY DIFFRACTION (1.9 Å) Cite: Hydrophobic core flexibility modulates enzyme activity in HIV-1 protease. J.Am.Chem.Soc., 134, 2012
4DQG	Crystal Structure of apo(G16C/L38C) HIV-1 Protease Descriptor: ACETATE ION, Aspartyl protease, GLYCEROL, ... Authors: Schiffer, C.A, Mittal, S. Deposit date: 2012-02-15 Release date: 2012-03-07 Last modified: 2017-11-15 Method: X-RAY DIFFRACTION (2.79 Å) Cite: Hydrophobic core flexibility modulates enzyme activity in HIV-1 protease. J.Am.Chem.Soc., 134, 2012
4DFG	Crystal Structure of Wild-type HIV-1 Protease with Cyclopentyltetrahydro- furanyl Urethanes as P2-ligand, GRL-0249A Descriptor: CHLORIDE ION, Protease, SODIUM ION, ... Authors: Wang, Y.-F, Agniswamy, J, Weber, I.T. Deposit date: 2012-01-23 Release date: 2012-03-21 Last modified: 2023-09-13 Method: X-RAY DIFFRACTION (1.23 Å) Cite: Substituent effects on P2-cyclopentyltetrahydrofuranyl urethanes: Design, synthesis, and X-ray studies of potent HIV-1 protease inhibitors. Bioorg.Med.Chem.Lett., 22, 2012
4DQE	Crystal Structure of (G16C/L38C) HIV-1 Protease 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, ACETATE ION, Aspartyl protease Authors: Schiffer, C.A, Mittal, S. Deposit date: 2012-02-15 Release date: 2012-03-07 Last modified: 2017-11-15 Method: X-RAY DIFFRACTION (1.3 Å) Cite: Hydrophobic core flexibility modulates enzyme activity in HIV-1 protease. J.Am.Chem.Soc., 134, 2012
4DJO	Crystal Structure of wild-type HIV-1 Protease in Complex with MKP56 Descriptor: 2-[(dichloroacetyl)amino]ethyl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl][(2S)-2-methylbutyl]amino}-1-phenylbutan-2-yl]carbamate, ACETATE ION, GLYCEROL, ... Authors: Schiffer, C.A, Nalam, M.N.L. Deposit date: 2012-02-02 Release date: 2012-08-01 Last modified: 2024-02-28 Method: X-RAY DIFFRACTION (1.78 Å) Cite: Design, synthesis, and biological and structural evaluations of novel HIV-1 protease inhibitors to combat drug resistance. J.Med.Chem., 55, 2012

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