3TTP
 
 | | Structure of multiresistant 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, BETA-MERCAPTOETHANOL, CHLORIDE ION, ... | | Authors: | Saskova, K.G, Brynda, J, Kozisek, M, Konvalinka, J, Rezacova, P. | | Deposit date: | 2011-09-15 | | Release date: | 2012-09-26 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.23 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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2Q64
 | | HIV-1 PR mutant in complex with nelfinavir | | Descriptor: | 2-[2-HYDROXY-3-(3-HYDROXY-2-METHYL-BENZOYLAMINO)-4-PHENYL SULFANYL-BUTYL]-DECAHYDRO-ISOQUINOLINE-3-CARBOXYLIC ACID TERT-BUTYLAMIDE, PROTEASE RETROPEPSIN | | Authors: | Rezacova, P, Kozisek, M, Saskova, K, Brynda, J, Konvalinka, J. | | Deposit date: | 2007-06-04 | | Release date: | 2008-02-26 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Molecular analysis of the HIV-1 resistance development: enzymatic activities, crystal structures, and thermodynamics of nelfinavir-resistant HIV protease mutants
J.Mol.Biol., 374, 2007
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2QAK
 | | HIV-1 PR mutant in complex with nelfinavir | | Descriptor: | 2-[2-HYDROXY-3-(3-HYDROXY-2-METHYL-BENZOYLAMINO)-4-PHENYL SULFANYL-BUTYL]-DECAHYDRO-ISOQUINOLINE-3-CARBOXYLIC ACID TERT-BUTYLAMIDE, PROTEASE RETROPEPSIN | | Authors: | Rezacova, P, Kozisek, M, Saskova, K, Brynda, J, Konvalinka, J. | | Deposit date: | 2007-06-16 | | Release date: | 2008-07-01 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Evolutionary pathway of HIV resistance analyzed on molecular level: Enzymatic activities, 3-D structures and thermodynamics of HIV proteases resistant to nelfinavir
To be Published
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4X3R
 | | Avi-GCPII structure in complex with FITC-conjugated GCPII-specific inhibitor | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | | Authors: | Tykvart, J, Konvalinka, J. | | Deposit date: | 2014-12-01 | | Release date: | 2015-10-14 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | Design of highly potent urea-based, exosite-binding inhibitors selective for glutamate carboxypeptidase II.
J.Med.Chem., 58, 2015
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2QHC
 | | The Influence of I47A Mutation on Reduced Susceptibility to the Protease Inhibitor Lopinavir | | Descriptor: | BETA-MERCAPTOETHANOL, 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: | Brynda, J, Saskova, K.G, Kozisek, M, Lepsik, M, Machala, L, Konvalinka, J. | | Deposit date: | 2007-07-02 | | Release date: | 2008-07-22 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.802 Å) | | Cite: | Enzymatic and structural analysis of the I47A mutation contributing to the reduced susceptibility to HIV protease inhibitor lopinavir.
Protein Sci., 17, 2008
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5F09
 | | Structure of inactive GCPII mutant in complex with beta-citryl glutamate | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | | Authors: | Tykvart, J, Navratil, M, Pachl, P, Konvalinka, J. | | Deposit date: | 2015-11-27 | | Release date: | 2016-06-01 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Comparison of human glutamate carboxypeptidases II and III reveals their divergent substrate specificities.
Febs J., 283, 2016
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4TWE
 | | Structure of ligand-free N-acetylated-alpha-linked-acidic-dipeptidase like protein (NAALADaseL) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | | Authors: | Tykvart, J, Barinka, C, Lubkowski, J, Sacha, P, Konvalinka, J. | | Deposit date: | 2014-06-30 | | Release date: | 2015-03-18 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Structural and biochemical characterization of a novel aminopeptidase from human intestine.
J.Biol.Chem., 290, 2015
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3U7S
 | | HIV PR drug resistant patient's variant 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, BETA-MERCAPTOETHANOL, Pol polyprotein | | Authors: | Saskova, K.G, Rezacova, P, Konvalinka, J, Brynda, J, Kozisek, M. | | Deposit date: | 2011-10-14 | | Release date: | 2012-01-18 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Molecular characterization of clinical isolates of human immunodeficiency virus resistant to the protease inhibitor darunavir.
J.Virol., 83, 2009
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1FQX
 | | CRYSTAL STRUCTURE OF THE COMPLEX OF HIV-1 PROTEASE WITH A PEPTIDOMIMETIC INHIBITOR | | Descriptor: | N-{(2S,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-4-phenylbutyl}-L-phenylalanyl-L-alpha-glutamyl-L-phenylalaninamide, PROTEASE RETROPEPSIN | | Authors: | Dohnalek, J, Hasek, J, Duskova, J, Petrokova, H, Hradilek, M, Soucek, M, Konvalinka, J, Brynda, J, Sedlacek, J, Fabry, M. | | Deposit date: | 2000-09-07 | | Release date: | 2001-03-14 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | A distinct binding mode of a hydroxyethylamine isostere inhibitor of HIV-1 protease.
Acta Crystallogr.,Sect.D, 57, 2001
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1IIQ
 | | CRYSTAL STRUCTURE OF HIV-1 PROTEASE COMPLEXED WITH A HYDROXYETHYLAMINE PEPTIDOMIMETIC INHIBITOR | | Descriptor: | GLYCEROL, N-{(2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-4-phenylbutyl}-L-phenylalanyl-L-glutaminyl-L-phenylalaninamide, PROTEASE RETROPEPSIN | | Authors: | Dohnalek, J, Hasek, J, Duskova, J, Petrokova, H, Hradilek, M, Soucek, M, Konvalinka, J, Brynda, J, Sedlacek, J, Fabry, M. | | Deposit date: | 2001-04-24 | | Release date: | 2002-04-12 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | Hydroxyethylamine isostere of an HIV-1 protease inhibitor prefers its amine to the hydroxy group in binding to catalytic aspartates. A synchrotron study of HIV-1 protease in complex with a peptidomimetic inhibitor.
J.Med.Chem., 45, 2002
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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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1IZI
 | | Inhibitor of HIV protease with unusual binding mode potently inhibiting multi-resistant protease mutants | | Descriptor: | CHLORIDE ION, proteinase, {(1S)-1-BENZYL-4-[3-CARBAMOYL-1-(1-CARBAMOYL-2-PHENYL-ETHYLCARBAMOYL)-(S)-PROPYLCARBAMOYL]-2-OXO-5-PHENYL-PENTYL}-CARBAMIC ACID TERT-BUTYL ESTER | | Authors: | Weber, J, Mesters, J.R, Lepsik, M, Prejdova, J, Svec, M, Sponarova, J, Mlcochova, P, Skalicka, K, Strisovsky, K, Uhlikova, T, Soucek, M, Machala, L, Stankova, M, Vondrasek, J, Klimkait, T, Kraeusslich, H.-G, Hilgenfeld, R, Konvalinka, J. | | Deposit date: | 2002-10-02 | | Release date: | 2002-12-23 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Unusual Binding Mode of an HIV-1 Protease Inhibitor Explains its Potency against Multi-drug-resistant Virus Strains
J.MOL.BIOL., 324, 2002
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1IZH
 | | Inhibitor of HIV protease with unusual binding mode potently inhibiting multi-resistant protease mutants | | Descriptor: | proteinase, {(1S)-1-BENZYL-4-[3-CARBAMOYL-1-(1-CARBAMOYL-2-PHENYL-ETHYLCARBAMOYL)-(S)-PROPYLCARBAMOYL]-2-OXO-5-PHENYL-PENTYL}-CARBAMIC ACID TERT-BUTYL ESTER | | Authors: | Weber, J, Mesters, J.R, Lepsik, M, Prejdova, J, Svec, M, Sponarova, J, Mlcochova, P, Skalicka, K, Strisovsky, K, Uhlikova, T, Soucek, M, Machala, L, Stankova, M, Vondrasek, J, Klimkait, T, Kraeusslich, H.-G, Hilgenfeld, R, Konvalinka, J. | | Deposit date: | 2002-10-02 | | Release date: | 2002-12-23 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Unusual Binding Mode of an HIV-1 Protease Inhibitor Explains its Potency against Multi-drug-resistant Virus Strains
J.MOL.BIOL., 324, 2002
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1RL8
 | | Crystal structure of the complex of resistant strain of hiv-1 protease(v82a mutant) with ritonavir | | Descriptor: | RITONAVIR, protease RETROPEPSIN | | Authors: | Rezacova, P, Brynda, J, Sedlacek, J, Konvalinka, J, Fabry, M, Horejsi, M. | | Deposit date: | 2003-11-25 | | Release date: | 2005-04-19 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal structure of the complex of resistant strain of hiv-1 protease(v82a mutant) with ritonavir
To be Published, 2005
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1U8G
 | | Crystal structure of a HIV-1 Protease in complex with peptidomimetic inhibitor KI2-PHE-GLU-GLU-NH2 | | Descriptor: | PROTEASE RETROPEPSIN, peptidomimetic inhibitor KI2-PHE-GLU-GLU-NH2 | | Authors: | Brynda, J, Rezacova, P, Fabry, M, Horejsi, M, Hradilek, M, Soucek, R, Stouracova, R, Konvalinka, J, Sedlacek, J. | | Deposit date: | 2004-08-06 | | Release date: | 2004-11-02 | | Last modified: | 2018-02-14 | | Method: | X-RAY DIFFRACTION (2.201 Å) | | Cite: | Inhibitor binding at the protein interface in crystals of a HIV-1 protease complex.
Acta Crystallogr.,Sect.D, 60, 2004
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1ZTZ
 | | Crystal structure of HIV protease- metallacarborane complex | | Descriptor: | COBALT BIS(1,2-DICARBOLLIDE), PROTEASE RETROPEPSIN, autoproteolytic tetrapeptide | | Authors: | Cigler, P, Kozisek, M, Rezacova, P, Brynda, J, Otwinowski, Z, Sedlacek, J, Bodem, J, Kraeusslich, H.-G, Kral, V, Konvalinka, J. | | Deposit date: | 2005-05-28 | | Release date: | 2005-11-01 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | From nonpeptide toward noncarbon protease inhibitors: Metallacarboranes as specific and potent inhibitors of HIV protease
Proc.Natl.Acad.Sci.USA, 102, 2005
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2C6G
 | | Membrane-bound glutamate carboxypeptidase II (GCPII) with bound glutamate | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | | Authors: | Mesters, J.R, Barinka, C, Li, W, Tsukamoto, T, Majer, P, Slusher, B.S, Konvalinka, J, Hilgenfeld, R. | | Deposit date: | 2005-11-09 | | Release date: | 2006-02-15 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structure of glutamate carboxypeptidase II, a drug target in neuronal damage and prostate cancer.
EMBO J., 25, 2006
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2C6C
 | | membrane-bound glutamate carboxypeptidase II (GCPII) in complex with GPI-18431 (S)-2-(4-iodobenzylphosphonomethyl)-pentanedioic acid | | Descriptor: | (2S)-2-{[HYDROXY(4-IODOBENZYL)PHOSPHORYL]METHYL}PENTANEDIOIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Mesters, J.R, Barinka, C, Li, W, Tsukamoto, T, Majer, P, Slusher, B.S, Konvalinka, J, Hilgenfeld, R. | | Deposit date: | 2005-11-09 | | Release date: | 2006-02-15 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure of Glutamate Carboxypeptidase II, a Drug Target in Neuronal Damage and Prostate Cancer.
Embo J., 25, 2006
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2C6P
 | | Membrane-bound glutamate carboxypeptidase II (GCPII) in complex with phosphate anion | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | | Authors: | Mesters, J.R, Barinka, C, Li, W, Tsukamoto, T, Majer, P, Slusher, B.S, Konvalinka, J, Hilgenfeld, R. | | Deposit date: | 2005-11-11 | | Release date: | 2006-02-15 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.39 Å) | | Cite: | Structure of Glutamate Carboxypeptidase II, a Drug Target in Neuronal Damage and Prostate Cancer.
Embo J., 25, 2006
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2Z54
 | | The Influence of I47A Mutation on Reduced Susceptibility to the Protease Inhibitor Lopinavir | | Descriptor: | BETA-MERCAPTOETHANOL, HIV-1 Protease, 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 | | Authors: | Brynda, J, Klara, S, Kozisek, M, Lepsik, M, Machala, L, Konvalinka, J. | | Deposit date: | 2007-06-28 | | Release date: | 2008-07-01 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.31 Å) | | Cite: | Enzymatic and structural analysis of the I47A mutation contributing to the reduced susceptibility to HIV protease inhibitor lopinavir.
Protein Sci., 17, 2008
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6R5H
 | | Major aspartyl peptidase 1 from C. neoformans | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ACETIC ACID, ... | | Authors: | Krystufek, R, Sacha, P, Brynda, J, Konvalinka, J. | | Deposit date: | 2019-03-25 | | Release date: | 2021-04-07 | | Last modified: | 2021-06-09 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Re-emerging Aspartic Protease Targets: Examining Cryptococcus neoformans Major Aspartyl Peptidase 1 as a Target for Antifungal Drug Discovery.
J.Med.Chem., 64, 2021
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6R6A
 | | Major aspartyl peptidase 1 from C. neoformans | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, DI(HYDROXYETHYL)ETHER, Endopeptidase, ... | | Authors: | Krystufek, R, Sacha, P, Brynda, J, Konvalinka, J. | | Deposit date: | 2019-03-26 | | Release date: | 2021-04-07 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Re-emerging Aspartic Protease Targets: Examining Cryptococcus neoformans Major Aspartyl Peptidase 1 as a Target for Antifungal Drug Discovery.
J.Med.Chem., 64, 2021
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1LZQ
 | | Crystal structure of the complex of mutant HIV-1 protease (A71V, V82T, I84V) with an ethylenamine peptidomimetic inhibitor BOC-PHE-PSI[CH2CH2NH]-PHE-GLU-PHE-NH2 | | Descriptor: | BETA-MERCAPTOETHANOL, N-{(3S)-3-[(tert-butoxycarbonyl)amino]-4-phenylbutyl}-L-phenylalanyl-L-alpha-glutamyl-L-phenylalaninamide, PROTEASE RETROPEPSIN | | Authors: | Skalova, T, Hasek, J, Dohnalek, J, Petrokova, H, Buchtelova, E, Soucek, M, Majer, P, Uhlikova, T, Konvalinka, J. | | Deposit date: | 2002-06-11 | | Release date: | 2003-04-29 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | An Ethylenamine Inhibitor Binds Tightly to Both Wild Type and Mutant HIV-1 Proteases. Structure and Energy Study
J.Med.Chem., 46, 2003
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1NH0
 | | 1.03 A structure of HIV-1 protease: inhibitor binding inside and outside the active site | | Descriptor: | BETA-MERCAPTOETHANOL, PROTEASE RETROPEPSIN, SULFATE ION, ... | | Authors: | Brynda, J, Rezacova, P, Fabry, M, Horejsi, M, Hradilek, M, Soucek, M, Konvalinka, J, Sedlacek, J. | | Deposit date: | 2002-12-18 | | Release date: | 2004-04-13 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (1.03 Å) | | Cite: | A Phenylnorstatine Inhibitor Binding to HIV-1 Protease: Geometry,
Protonation, and Subsite-Pocket Interactions Analyzed at Atomic Resolution
J.Med.Chem., 47, 2004
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