Author results

2RPP
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SOLUTION STRUCTURE OF TANDEM ZINC FINGER DOMAIN 12 IN MUSCLEBLIND-LIKE PROTEIN 2
Descriptor:Muscleblind-like protein 2, ZINC ION
Authors:Abe, C., Dang, W., Tsuda, K., Muto, Y., Inoue, M., Kigawa, T., Terada, T., Shirouzu, M., Yokoyama, S., RIKEN Structural Genomics/Proteomics Initiative (RSGI)
Deposit date:2008-06-24
Release date:2009-05-12
Last modified:2011-07-13
Method:SOLUTION NMR
Cite:Solution structure of the RNA binding domain in the human muscleblind-like protein 2
Protein Sci., 18, 2009
2RR4
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COMPLEX STRUCTURE OF THE ZF-CW DOMAIN AND THE H3K4ME3 PEPTIDE
Descriptor:Zinc finger CW-type PWWP domain protein 1, Histone H3, ZINC ION
Authors:He, F., Muto, Y., Inoue, M., Kigawa, T., Shirouzu, M., Terada, T., Yokoyama, S., RIKEN Structural Genomics/Proteomics Initiative (RSGI)
Deposit date:2010-03-24
Release date:2010-09-15
Last modified:2011-07-13
Method:SOLUTION NMR
Cite:Structural insight into the zinc finger CW domain as a histone modification reader
Structure, 18, 2010
5HLE
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STRUCTURAL BASIS OF BACKWARDS MOTION IN KINESIN-14: MINUS-END DIRECTED NKN664 IN THE ADP STATE
Descriptor:Protein claret segregational,Minus-end kinesin-1/kinesin-14,Protein claret segregational, ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION
Authors:Nitta, R.
Deposit date:2016-01-14
Release date:2017-01-25
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Backwards motion in kinesin-14 requires neck-mimic to control a neck-helix swing.
To Be Published
5UOV
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HIV-1 WILD TYPE PROTEASE WITH GRL-1118A , AN ISOPHTHALAMIDE-DERIVED P2-P3 LIGAND WITH THE SULFONAMIDE ISOSTERE AS THE P2' GROUP
Descriptor:Protease, N-[(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide, SODIUM ION, ...
Authors:Wang, Y.-F., Agniswamy, J., Weber, I.T.
Deposit date:2017-02-01
Release date:2017-05-10
Last modified:2019-12-04
Method:X-RAY DIFFRACTION (1.33 Å)
Cite:Design of novel HIV-1 protease inhibitors incorporating isophthalamide-derived P2-P3 ligands: Synthesis, biological evaluation and X-ray structural studies of inhibitor-HIV-1 protease complex.
Bioorg. Med. Chem., 25, 2017
5UPZ
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HIV-1 WILD TYPE PROTEASE WITH GRL-0518A , AN ISOPHTHALAMIDE-DERIVED P2-P3 LIGAND WITH THE PARA-HYDOXYMETHYL SULFONAMIDE ISOSTERE AS THE P2' GROUP
Descriptor:Protease, N~3~-{(2S,3R)-3-hydroxy-4-[{[4-(hydroxymethyl)phenyl]sulfonyl}(2-methylpropyl)amino]-1-phenylbutan-2-yl}-N~1~-methyl-N~1~-[(4-methyl-1,3-oxazol-2-yl)methyl]benzene-1,3-dicarboxamide, SODIUM ION, ...
Authors:Wang, Y.-F., Agniswamy, J., Weber, I.T.
Deposit date:2017-02-05
Release date:2017-05-10
Last modified:2019-12-04
Method:X-RAY DIFFRACTION (1.27 Å)
Cite:Design of novel HIV-1 protease inhibitors incorporating isophthalamide-derived P2-P3 ligands: Synthesis, biological evaluation and X-ray structural studies of inhibitor-HIV-1 protease complex.
Bioorg. Med. Chem., 25, 2017
5WLO
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A NOVEL 13-RING MACROCYCLIC HIV-1 PROTEASE INHIBITORS INVOLVING THE P1'-P2' LIGANDS
Descriptor:Protease, SODIUM ION, CHLORIDE ION, ...
Authors:Wang, Y.-F., Agniswamy, J., Weber, I.T.
Deposit date:2017-07-27
Release date:2017-10-11
Last modified:2019-12-04
Method:X-RAY DIFFRACTION (1.27 Å)
Cite:Design, synthesis, X-ray studies, and biological evaluation of novel macrocyclic HIV-1 protease inhibitors involving the P1'-P2' ligands.
Bioorg. Med. Chem. Lett., 27, 2017
6B4N
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A HYDROXYMETHYL FUNCTIONALITY AT THE 4-POSITION OF THE 2-PHENYLOXAZOLE MOIETY OF HIV-1 PROTEASE INHIBITORS INVOLVING THE P2' LIGANDS
Descriptor:Protease, methyl 2-{4-[{(2R,3S)-3-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-2-hydroxy-4-phenylbutyl}(2-methylpropyl)sulfamoyl]phenyl}-1,3-oxazole-4-carboxylate, SODIUM ION, ...
Authors:Wang, Y.-F., Agniswamy, J., Weber, I.T.
Deposit date:2017-09-27
Release date:2017-11-22
Last modified:2019-12-04
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:Design, Synthesis, Biological Evaluation, and X-ray Studies of HIV-1 Protease Inhibitors with Modified P2' Ligands of Darunavir.
ChemMedChem, 12, 2017
6CDJ
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HIV-1 WILD TYPE PROTEASE WITH GRL-03314A, 6-5-5-RING FUSED UMBRELLA-LIKE TETRAHYDROPYRANOFURAN AS THE P2-LIGAND, A CYCLOPROPYLAMINOBENZOTHIAZOLE AS THE P2'-LIGAND AND 3,5-DIFLUOROPHENYLMETHYL AS THE P1-LIGAND
Descriptor:Protease, (2aS,4R,4aS,7aS,7bS)-octahydro-2H-1,7-dioxacyclopenta[cd]inden-4-yl [(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate, SODIUM ION, ...
Authors:Wang, Y.-F., Agniswamy, J., Weber, I.T.
Deposit date:2018-02-08
Release date:2018-05-30
Last modified:2019-12-04
Method:X-RAY DIFFRACTION (1.13 Å)
Cite:Design and Synthesis of Highly Potent HIV-1 Protease Inhibitors Containing Tricyclic Fused Ring Systems as Novel P2 Ligands: Structure-Activity Studies, Biological and X-ray Structural Analysis.
J. Med. Chem., 61, 2018
6CDL
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HIV-1 WILD TYPE PROTEASE WITH GRL-03214A, 6-5-5-RING FUSED UMBRELLA-LIKE TETRAHYDROPYRANOFURAN AS THE P2-LIGAND, A CYCLOPROPYLAMINOBENZOTHIAZOLE AS THE P2'-LIGAND AND 3,5-DIFLUOROPHENYLMETHYL AS THE P1-LIGAND
Descriptor:Protease, SODIUM ION, CHLORIDE ION, ...
Authors:Wang, Y.-F., Agniswamy, J., Weber, I.T.
Deposit date:2018-02-08
Release date:2018-05-30
Last modified:2019-12-04
Method:X-RAY DIFFRACTION (1.25 Å)
Cite:Design and Synthesis of Highly Potent HIV-1 Protease Inhibitors Containing Tricyclic Fused Ring Systems as Novel P2 Ligands: Structure-Activity Studies, Biological and X-ray Structural Analysis.
J. Med. Chem., 61, 2018
3OK9
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CRYSTAL STRUCTURE OF WILD-TYPE HIV-1 PROTEASE WITH NEW OXATRICYCLIC DESIGNED INHIBITOR GRL-0519A
Descriptor:Protease, (3R,3aS,3bR,6aS,7aS)-octahydrodifuro[2,3-b:3',2'-d]furan-3-yl [(1S,2R)-1-benzyl-2-hydroxy-3-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}propyl]carbamate, SODIUM ION, ...
Authors:Wang, Y.-F., Agniswamy, J., Weber, I.T.
Deposit date:2010-08-24
Release date:2010-09-22
Last modified:2017-08-23
Method:X-RAY DIFFRACTION (1.27 Å)
Cite:Probing Multidrug-Resistance and Protein-Ligand Interactions with Oxatricyclic Designed Ligands in HIV-1 Protease Inhibitors.
Chemmedchem, 5, 2010
4HLA
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CRYSTAL STRUCTURE OF WILD TYPE HIV-1 PROTEASE IN COMPLEX WITH DARUNAVIR
Descriptor:Protease, (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE
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:2013-09-25
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
4I8W
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CRYSTAL STRUCTURE OF WILD TYPE HIV-1 PROTEASE IN COMPLEX WITH NON-PEPTIDIC INHIBITOR, GRL007
Descriptor:Protease, 4-{[(2R,3S)-3-({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yloxy]carbonyl}amino)-2-hydroxy-4-phenylbutyl](2-methylpropyl)sulfamoyl}benzoic acid
Authors:Yedidi, R.S., Palmer, I., Das, D., Wingfield, P.T., Ghosh, A.K., Mitsuya, H.
Deposit date:2012-12-04
Release date:2013-07-24
Last modified:2013-09-25
Method:X-RAY DIFFRACTION (1.96 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
4I8Z
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CRYSTAL STRUCTURE OF WILD TYPE HIV-1 PROTEASE IN COMPLEX WITH NON-PEPTIDIC INHIBITOR, GRL008
Descriptor:Protease, (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{[(4-carbamoylphenyl)sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate
Authors:Yedidi, R.S., Palmer, I., Das, D., Wingfield, P.T., Ghosh, A.K., Mitsuya, H.
Deposit date:2012-12-04
Release date:2013-07-24
Last modified:2013-09-25
Method:X-RAY DIFFRACTION (1.75 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
4RVI
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CRYSTAL STRUCTURE OF MULTIDRUG-RESISTANT CLINICAL ISOLATE A02 HIV-1 PROTEASE IN COMPLEX WITH NON-PEPTIDIC INHIBITOR, GRL0519
Descriptor:HIV-1 protease, (3R,3aS,3bR,6aS,7aS)-octahydrodifuro[2,3-b:3',2'-d]furan-3-yl [(1S,2R)-1-benzyl-2-hydroxy-3-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}propyl]carbamate
Authors:Yedidi, R.S., Garimella, H., Kaufman, J.D., Das, D., Wingfield, P.T., Ghosh, A.K., Mitsuya, H.
Deposit date:2014-11-26
Release date:2016-05-04
Method:X-RAY DIFFRACTION (1.99 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
4RVJ
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CRYSTAL STRUCTURE OF MULTIDRUG-RESISTANT CLINICAL ISOLATE A02 HIV-1 PROTEASE IN COMPLEX WITH AMPRENAVIR
Descriptor:HIV-1 protease, {3-[(4-AMINO-BENZENESULFONYL)-ISOBUTYL-AMINO]-1-BENZYL-2-HYDROXY-PROPYL}-CARBAMIC ACID TETRAHYDRO-FURAN-3-YL ESTER
Authors:Yedidi, R.S., Garimella, H., Kaufman, J.D., Das, D., Wingfield, P.T., Mitsuya, H.
Deposit date:2014-11-26
Release date:2016-05-04
Method:X-RAY DIFFRACTION (1.6 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
4RVX
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CRYSTAL STRUCTURE OF MULTIDRUG-RESISTANT CLINICAL ISOLATE A02 HIV-1 PROTEASE IN COMPLEX WITH NON-PEPTIDIC INHIBITOR, GRL079
Descriptor:HIV-1 Protease, (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
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
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
4U8W
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HIV-1 WILD TYPE PROTEASE WITH GRL-050-10A (A GEM-DIFLUORO-BIS-TETRAHYDROFURAN AS P2-LIGAND)
Descriptor:HIV-1 Protease, (3R,3aS,6aS)-4,4-difluorohexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate, SODIUM ION, ...
Authors:Wang, Y.-F., Agniswamy, J., Weber, I.T.
Deposit date:2014-08-05
Release date:2014-11-05
Last modified:2017-09-27
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:Design of gem-Difluoro-bis-Tetrahydrofuran as P2 Ligand for HIV-1 Protease Inhibitors to Improve Brain Penetration: Synthesis, X-ray Studies, and Biological Evaluation.
Chemmedchem, 10, 2015
4ZIP
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HIV-1 WILD TYPE PROTEASE WITH GRL-0648A (A ISOPHTHALAMIDE-DERIVED P2-LIGAND)
Descriptor:Protease, SODIUM ION, CHLORIDE ION, ...
Authors:Wang, Y.-F., Agniswamy, J., Weber, I.T.
Deposit date:2015-04-28
Release date:2015-07-15
Last modified:2019-12-04
Method:X-RAY DIFFRACTION (1.11 Å)
Cite:Structure-based design, synthesis, X-ray studies, and biological evaluation of novel HIV-1 protease inhibitors containing isophthalamide-derived P2-ligands.
Bioorg.Med.Chem.Lett., 25, 2015
6BZ2
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CRYSTAL STRUCTURE OF WILD-TYPE HIV-1 PROTEASE WITH A NOVEL HIV-1 INHIBITOR GRL-14213A OF 6-5-5-RING FUSED CROWN-LIKE TETRAHYDROPYRANOFURAN AS THE P2-LIGAND, A CYCLOPROPYLAMINOBENZOTHIAZOLE AS THE P2'-LIGAND AND 3,5-DIFLUOROPHENYLMETHYL AS THE P1-LIGAND
Descriptor:Protease, SODIUM ION, CHLORIDE ION, ...
Authors:Wang, Y.-F., Agniswamy, J., Weber, I.T.
Deposit date:2017-12-22
Release date:2018-02-28
Last modified:2018-05-02
Method:X-RAY DIFFRACTION (1.67 Å)
Cite:Design of Highly Potent, Dual-Acting and Central-Nervous-System-Penetrating HIV-1 Protease Inhibitors with Excellent Potency against Multidrug-Resistant HIV-1 Variants.
ChemMedChem, 13, 2018
5BRY
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HIV-1 WILD TYPE PROTEASE WITH GRL-011-11A (A METHYLAMINE BIS-TETRAHYDROFURAN P2-LIGAND, SULFONAMIDE ISOSTERE DERIVATE)
Descriptor:Protease, SODIUM ION, CHLORIDE ION, ...
Authors:Wang, Y.-F., Agniswamy, J., Weber, I.T.
Deposit date:2015-06-01
Release date:2015-09-09
Last modified:2019-12-04
Method:X-RAY DIFFRACTION (1.34 Å)
Cite:Design of HIV-1 Protease Inhibitors with Amino-bis-tetrahydrofuran Derivatives as P2-Ligands to Enhance Backbone-Binding Interactions: Synthesis, Biological Evaluation, and Protein-Ligand X-ray Studies.
J.Med.Chem., 58, 2015
5BS4
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HIV-1 WILD TYPE PROTEASE WITH GRL-047-11A (A METHYLAMINE BIS-TETRAHYDROFURAN P2-LIGAND, 4-AMINO SULFONAMIDE DERIVATIVE)
Descriptor:Protease, (3R,3aS,4R,6aR)-4-(methylamino)hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate, SODIUM ION, ...
Authors:Wang, Y.-F., Agniswamy, J., Weber, I.T.
Deposit date:2015-06-01
Release date:2015-09-09
Last modified:2019-12-04
Method:X-RAY DIFFRACTION (1.29 Å)
Cite:Design of HIV-1 Protease Inhibitors with Amino-bis-tetrahydrofuran Derivatives as P2-Ligands to Enhance Backbone-Binding Interactions: Synthesis, Biological Evaluation, and Protein-Ligand X-ray Studies.
J.Med.Chem., 58, 2015
5JFP
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HIV-1 WILD TYPE PROTEASE WITH GRL-097-13A (A ADAMANTANE P1-LIGAND WITH BIS-THF IN P2 AND ISOBUTYLAMINE IN P1')
Descriptor:Protease, SODIUM ION, CHLORIDE ION, ...
Authors:Wang, Y.-F., Agniswamy, J., Weber, I.T.
Deposit date:2016-04-19
Release date:2016-09-21
Last modified:2019-12-04
Method:X-RAY DIFFRACTION (1.49 Å)
Cite:Probing Lipophilic Adamantyl Group as the P1-Ligand for HIV-1 Protease Inhibitors: Design, Synthesis, Protein X-ray Structural Studies, and Biological Evaluation.
J.Med.Chem., 59, 2016
5JFU
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HIV-1 WILD TYPE PROTEASE WITH GRL-007-14A (A ADAMANTANE P1-LIGAND WITH BIS-THF IN P2 AND BENZYLAMINE IN P1')
Descriptor:Protease, CHLORIDE ION, (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-4-{benzyl[(4-methoxyphenyl)sulfonyl]amino}-3-hydroxy-1-[(3R,5R,7R)-tricyclo[3.3.1.1~3,7~]decan-1-yl]butan-2-yl}carbamate
Authors:Wang, Y.-F., Agniswamy, J., Weber, I.T.
Deposit date:2016-04-19
Release date:2016-09-21
Last modified:2019-12-04
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Probing Lipophilic Adamantyl Group as the P1-Ligand for HIV-1 Protease Inhibitors: Design, Synthesis, Protein X-ray Structural Studies, and Biological Evaluation.
J.Med.Chem., 59, 2016
5JG1
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HIV-1 WILD TYPE PROTEASE WITH GRL-031-14A (A ADAMANTANE P1-LIGAND WITH TETRAHYDROPYRANO-TETRAHYDROFURAN IN P2 AND ISOBUTYLAMINE IN P1')
Descriptor:Protease, SODIUM ION, CHLORIDE ION, ...
Authors:Wang, Y.-F., Agniswamy, J., Weber, I.T.
Deposit date:2016-04-19
Release date:2016-09-21
Last modified:2019-12-04
Method:X-RAY DIFFRACTION (1.16 Å)
Cite:Probing Lipophilic Adamantyl Group as the P1-Ligand for HIV-1 Protease Inhibitors: Design, Synthesis, Protein X-ray Structural Studies, and Biological Evaluation.
J.Med.Chem., 59, 2016
5ULT
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HIV-1 WILD TYPE PROTEASE WITH GRL-100-13A (A CROWN-LIKE OXOTRICYCLIC CORE AS THE P2-LIGAND WITH THE SULFONAMIDE ISOSTERE AS THE P2' GROUP)
Descriptor:Protease, SODIUM ION, CHLORIDE ION, ...
Authors:Wang, Y.-F., Agniswamy, J., Weber, I.T.
Deposit date:2017-01-25
Release date:2017-05-03
Last modified:2019-12-04
Method:X-RAY DIFFRACTION (1.53 Å)
Cite:Design and Development of Highly Potent HIV-1 Protease Inhibitors with a Crown-Like Oxotricyclic Core as the P2-Ligand To Combat Multidrug-Resistant HIV Variants.
J. Med. Chem., 60, 2017