3GJQ
 
 | | Caspase-3 Binds Diverse P4 Residues in Peptides | | 分子名称: | Caspase-3 subunit p12, Caspase-3 subunit p17, peptide inhibitor | | 著者 | Fang, B, Fu, G, Agniswamy, J, Harrison, R.W, Weber, I.T. | | 登録日 | 2009-03-09 | | 公開日 | 2009-03-24 | | 最終更新日 | 2011-07-13 | | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | | 主引用文献 | Caspase-3 binds diverse P4 residues in peptides as revealed by crystallography and structural modeling.
Apoptosis, 14, 2009
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4HDB
 | | Crystal Structure of HIV-1 protease mutants D30N complexed with inhibitor GRL-0519 | | 分子名称: | (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, CHLORIDE ION, HIV-1 Protease, ... | | 著者 | Zhang, H, Wang, Y.-F, Shen, C.H, Agniswamy, J, Weber, I.T. | | 登録日 | 2012-10-02 | | 公開日 | 2013-08-14 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (1.49 Å) | | 主引用文献 | Novel P2 tris-tetrahydrofuran group in antiviral compound 1 (GRL-0519) fills the S2 binding pocket of selected mutants of HIV-1 protease.
J.Med.Chem., 56, 2013
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4KB9
 | | Crystal structure of wild-type HIV-1 protease with novel tricyclic P2-ligands GRL-0739A | | 分子名称: | (3aR,3bR,4S,7aR,8aS)-decahydrofuro[2,3-b][1]benzofuran-4-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate, ACETATE ION, CHLORIDE ION, ... | | 著者 | Wang, Y.-F, Agniswamy, J, Weber, I.T. | | 登録日 | 2013-04-23 | | 公開日 | 2013-09-04 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (1.29 Å) | | 主引用文献 | Highly Potent HIV-1 Protease Inhibitors with Novel Tricyclic P2 Ligands: Design, Synthesis, and Protein-Ligand X-ray Studies.
J.Med.Chem., 56, 2013
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3QAA
 | | HIV-1 wild type protease with a substituted bis-Tetrahydrofuran inhibitor, GRL-044-10A | | 分子名称: | (3R,3aS,4R,6aR)-4-methoxyhexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate, CHLORIDE ION, GLYCEROL, ... | | 著者 | Wang, Y.-F, Agniswamy, J, Weber, I.T. | | 登録日 | 2011-01-10 | | 公開日 | 2011-12-21 | | 最終更新日 | 2023-09-13 | | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | | 主引用文献 | Design of substituted bis-Tetrahydrofuran (bis-THF)-derived Potent HIV-1 Protease Inhibitors, Protein-ligand X-ray Structure, and Convenient Syntheses of bis-THF and Substituted bis-THF Ligands.
ACS Med Chem Lett, 2, 2011
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3ST5
 | | Crystal structure of wild-type HIV-1 protease with C3-Substituted Hexahydrocyclopentafuranyl Urethane as P2-Ligand, GRL-0489A | | 分子名称: | (3R,3aR,5R,6aR)-3-hydroxyhexahydro-2H-cyclopenta[b]furan-5-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate, CHLORIDE ION, Protease | | 著者 | Wang, Y.-F, Agniswamy, J, Weber, I.T. | | 登録日 | 2011-07-08 | | 公開日 | 2011-08-17 | | 最終更新日 | 2023-09-13 | | 実験手法 | X-RAY DIFFRACTION (1.45 Å) | | 主引用文献 | Design of HIV-1 Protease Inhibitors with C3-Substituted Hexahydrocyclopentafuranyl Urethanes as P2-Ligands: Synthesis, Biological Evaluation, and Protein-Ligand X-ray Crystal Structure.
J.Med.Chem., 54, 2011
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6O48
 | | Wild-type HIV-1 protease in complex with a substrate analog CA-p2 | | 分子名称: | CHLORIDE ION, FORMIC ACID, GLYCEROL, ... | | 著者 | Wang, Y.-F, Liu, F, Weber, I.T. | | 登録日 | 2019-02-28 | | 公開日 | 2019-06-19 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (1.46 Å) | | 主引用文献 | Highly Drug-Resistant HIV-1 Protease Mutant PRS17 Shows Enhanced Binding to Substrate Analogues.
Acs Omega, 4, 2019
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4J5J
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7RDF
 | | Crystal structure of Pseudomonas aeruginosa D-Arginine Dehydrogenase Y249F co-crystallized in the presence of D-arginine | | 分子名称: | 6-HYDROXY-FLAVIN-ADENINE DINUCLEOTIDE, DI(HYDROXYETHYL)ETHER, FAD-dependent catabolic D-arginine dehydrogenase DauA, ... | | 著者 | Reis, R.A.G, Iyer, A, Agniswamy, A, Weber, I.T, Gadda, G. | | 登録日 | 2021-07-09 | | 公開日 | 2021-12-22 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.29 Å) | | 主引用文献 | Discovery of a new flavin N5-adduct in a tyrosine to phenylalanine variant of d-Arginine dehydrogenase.
Arch.Biochem.Biophys., 715, 2021
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8FUI
 | | HIV-1 wild type protease with GRL-02519A, with N-(2,5-dimethylphenyl)-4-(pyridin-3-yl)pyrimidin-2-amine as P2-P3 group | | 分子名称: | ACETATE ION, CHLORIDE ION, FORMIC ACID, ... | | 著者 | Wang, Y.-F, Wong-Sam, A.E, Ghosh, A.K, Weber, I.T. | | 登録日 | 2023-01-17 | | 公開日 | 2023-05-24 | | 最終更新日 | 2024-05-22 | | 実験手法 | X-RAY DIFFRACTION (1.25 Å) | | 主引用文献 | Exploration of imatinib and nilotinib-derived templates as the P2-Ligand for HIV-1 protease inhibitors: Design, synthesis, protein X-ray structural studies, and biological evaluation.
Eur.J.Med.Chem., 255, 2023
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4Z4X
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6OTG
 | | HIV-1 protease triple mutants V32I, I47V, V82I with GRL-011-11A (a methylamine bis-Tetrahydrofuran P2-Ligand, sulfonamide isostere derivate) | | 分子名称: | (3R,3aS,4R,6aR)-4-(methylamino)hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate, FORMIC ACID, GLYCEROL, ... | | 著者 | Wang, Y.-F, Pawar, S, Weber, I.T. | | 登録日 | 2019-05-03 | | 公開日 | 2019-05-29 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | | 主引用文献 | Structural studies of antiviral inhibitor with HIV-1 protease bearing drug resistant substitutions of V32I, I47V and V82I.
Biochem.Biophys.Res.Commun., 514, 2019
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3EDQ
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4HDP
 | | Crystal Structure of HIV-1 protease mutants I50V complexed with inhibitor GRL-0519 | | 分子名称: | (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, CHLORIDE ION, HIV-1 Protease, ... | | 著者 | Shen, C.H, Zhang, H, Weber, I.T. | | 登録日 | 2012-10-02 | | 公開日 | 2013-08-14 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (1.22 Å) | | 主引用文献 | Novel P2 tris-tetrahydrofuran group in antiviral compound 1 (GRL-0519) fills the S2 binding pocket of selected mutants of HIV-1 protease.
J.Med.Chem., 56, 2013
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4HE9
 | | Crystal Structure of HIV-1 protease mutants I54M complexed with inhibitor GRL-0519 | | 分子名称: | (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, CHLORIDE ION, HIV-1 protease, ... | | 著者 | Shen, C.H, Zhang, H, Weber, I.T. | | 登録日 | 2012-10-03 | | 公開日 | 2013-08-21 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (1.06 Å) | | 主引用文献 | Novel P2 tris-tetrahydrofuran group in antiviral compound 1 (GRL-0519) fills the S2 binding pocket of selected mutants of HIV-1 protease.
J.Med.Chem., 56, 2013
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4HEG
 | | Crystal Structure of HIV-1 protease mutants R8Q complexed with inhibitor GRL-0519 | | 分子名称: | (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, HIV-1 protease | | 著者 | Zhang, H, Wang, Y.-F, Weber, I.T. | | 登録日 | 2012-10-03 | | 公開日 | 2013-08-21 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (1.46 Å) | | 主引用文献 | Novel P2 tris-tetrahydrofuran group in antiviral compound 1 (GRL-0519) fills the S2 binding pocket of selected mutants of HIV-1 protease.
J.Med.Chem., 56, 2013
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4HDF
 | | Crystal Structure of HIV-1 protease mutants V82A complexed with inhibitor GRL-0519 | | 分子名称: | (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, CHLORIDE ION, HIV-1 Protease | | 著者 | Zhang, H, Wang, Y.-F, Weber, I.T. | | 登録日 | 2012-10-02 | | 公開日 | 2013-08-14 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (1.29 Å) | | 主引用文献 | Novel P2 tris-tetrahydrofuran group in antiviral compound 1 (GRL-0519) fills the S2 binding pocket of selected mutants of HIV-1 protease.
J.Med.Chem., 56, 2013
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