2ALV
 
 | | X-ray structural analysis of SARS coronavirus 3CL proteinase in complex with designed anti-viral inhibitors | | 分子名称: | N-((3S,6R)-6-((S,E)-4-ETHOXYCARBONYL-1-((S)-2-OXOPYRROLIDIN-3-YL)BUT-3-EN-2-YLCARBAMOYL)-2,9-DIMETHYL-4-OXODEC-8-EN-3-YL)-5-METHYLISOXAZOLE-3-CARBOXAMIDE, Replicase polyprotein 1ab | | 著者 | Ghosh, A.K, Xi, K, Ratia, K, Santarsiero, B.D, Fu, W, Harcourt, B.H, Rota, P.A, Baker, S.C, Johnson, M.E, Mesecar, A.D. | | 登録日 | 2005-08-08 | | 公開日 | 2006-08-08 | | 最終更新日 | 2023-08-23 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Design and synthesis of peptidomimetic severe acute respiratory syndrome chymotrypsin-like protease inhibitors.
J.Med.Chem., 48, 2005
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5DQC
 | | Co-crystal of BACE1 with compound 0211 | | 分子名称: | Beta-secretase 1, N-[(2S,3R)-3-hydroxy-4-({(2S,3S)-3-hydroxy-1-[(2-methylpropyl)amino]-1-oxobutan-2-yl}amino)-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-N'-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide | | 著者 | Ghosh, A.K, Bhavanam, S.R, Yen, T.-C, Cardenas, E.L, Rao, K.V, Downs, D, Huang, X, Tang, J, Mescar, A.D. | | 登録日 | 2015-09-14 | | 公開日 | 2016-02-17 | | 最終更新日 | 2016-07-13 | | 実験手法 | X-RAY DIFFRACTION (2.4651 Å) | | 主引用文献 | Design of Potent and Highly Selective Inhibitors for Human beta-Secretase 2 (Memapsin 1), a Target for Type 2 Diabetes.
Chem Sci, 7, 2016
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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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8FUJ
 | | HIV-1 wild type protease with GRL-03419A, with N-(2,5-dimethylphenyl)-4-(pyridin-3-yl)pyrimidin-2-amine as P2-P3 group and 3,5-difluorophenylmethyl as the P1 group | | 分子名称: | CHLORIDE ION, FORMIC ACID, GLYCEROL, ... | | 著者 | Wang, Y.-F, Agniswamy, J, 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 (1.12 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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7RC0
 | | X-ray Structure of SARS-CoV-2 main protease covalently modified by compound GRL-091-20 | | 分子名称: | 3C-like proteinase, 5-chloro-4-methylpyridin-3-yl 1H-indole-4-carboxylate, SODIUM ION | | 著者 | Mesecar, A.D, Anson, B.A, Ghosh, A.K, Center for Structural Genomics of Infectious Diseases (CSGID) | | 登録日 | 2021-07-06 | | 公開日 | 2021-09-29 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | | 主引用文献 | Indole Chloropyridinyl Ester-Derived SARS-CoV-2 3CLpro Inhibitors: Enzyme Inhibition, Antiviral Efficacy, Structure-Activity Relationship, and X-ray Structural Studies.
J.Med.Chem., 64, 2021
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7RC1
 | | X-ray Structure of SARS-CoV main protease covalently modified by compound GRL-0686 | | 分子名称: | 3C-like proteinase, 5-chloropyridin-3-yl 1-(3-nitrobenzene-1-sulfonyl)-1H-indole-5-carboxylate, DIMETHYL SULFOXIDE | | 著者 | Mesecar, A.D, Anson, B.A, Ghosh, A.K, Center for Structural Genomics of Infectious Diseases (CSGID) | | 登録日 | 2021-07-07 | | 公開日 | 2021-09-29 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.63 Å) | | 主引用文献 | Indole Chloropyridinyl Ester-Derived SARS-CoV-2 3CLpro Inhibitors: Enzyme Inhibition, Antiviral Efficacy, Structure-Activity Relationship, and X-ray Structural Studies.
J.Med.Chem., 64, 2021
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7RBZ
 | | X-ray Structure of SARS-CoV-2 main protease covalently modified by compound GRL-017-20 | | 分子名称: | 3C-like proteinase, 5-chloropyridin-3-yl 2,3-dihydro-1H-indole-4-carboxylate | | 著者 | Mesecar, A.D, Anson, B.A, Ghosh, A.K, Center for Structural Genomics of Infectious Diseases (CSGID) | | 登録日 | 2021-07-06 | | 公開日 | 2021-09-29 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | | 主引用文献 | Indole Chloropyridinyl Ester-Derived SARS-CoV-2 3CLpro Inhibitors: Enzyme Inhibition, Antiviral Efficacy, Structure-Activity Relationship, and X-ray Structural Studies.
J.Med.Chem., 64, 2021
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8F0F
 | | HIV-1 wild type protease with GRL-110-19A, a chloroacetamide derivative based on Darunavir as P2' group | | 分子名称: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{[4-(2-chloroacetamido)benzene-1-sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate, CHLORIDE ION, GLYCEROL, ... | | 著者 | Wang, Y.-F, Agniswamy, J, Ghosh, A.K, Weber, I.T. | | 登録日 | 2022-11-02 | | 公開日 | 2023-02-15 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (1.29 Å) | | 主引用文献 | Evaluation of darunavir-derived HIV-1 protease inhibitors incorporating P2' amide-derivatives: Synthesis, biological evaluation and structural studies.
Bioorg.Med.Chem.Lett., 83, 2023
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7TO5
 | | HIV-1 wild type protease with GRL-05816A, with C-4 substituted cyclohexane-fused bis-tetrahydrofuran (Chf-THF) derivatives as P2-ligand [diastereomer 1] | | 分子名称: | (1R,3aS,4S,6S,7aR)-octahydro-1,6-epoxy-2-benzofuran-4-yl [(2S,3R)-4-{[2-(cyclopropylamino)-1,3-benzothiazole-6-sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate, CHLORIDE ION, FORMIC ACID, ... | | 著者 | Wang, Y.-F, Agniswamy, J, Ghosh, A.K, Weber, I.T. | | 登録日 | 2022-01-23 | | 公開日 | 2022-03-02 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.13 Å) | | 主引用文献 | Design, Synthesis and X-Ray Structural Studies of Potent HIV-1 Protease Inhibitors Containing C-4 Substituted Tricyclic Hexahydro-Furofuran Derivatives as P2 Ligands.
Chemmedchem, 17, 2022
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7TO6
 | | HIV-1 wild type protease with GRL-01717A, with C-4 substituted cyclohexane-fused bis-tetrahydrofuran (Chf-THF) derivatives as P2-ligand [diastereomer 2] | | 分子名称: | (1S,3aR,4R,6R,7aS)-octahydro-1,6-epoxy-2-benzofuran-4-yl [(2S,3R)-4-{[2-(cyclopropylamino)-1,3-benzothiazole-6-sulfonyl](2-methylpropyl)amino}-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate, ACETATE ION, CHLORIDE ION, ... | | 著者 | Wang, Y.-F, Agniswamy, J, Ghosh, A.K, Weber, I.T. | | 登録日 | 2022-01-23 | | 公開日 | 2022-03-02 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.21 Å) | | 主引用文献 | Design, Synthesis and X-Ray Structural Studies of Potent HIV-1 Protease Inhibitors Containing C-4 Substituted Tricyclic Hexahydro-Furofuran Derivatives as P2 Ligands.
Chemmedchem, 17, 2022
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2VKM
 | | Crystal structure of GRL-8234 bound to BACE (Beta-secretase) | | 分子名称: | BETA-SECRETASE 1, N-{(1S,2R)-1-benzyl-2-hydroxy-3-[(3-methoxybenzyl)amino]propyl}-5-[methyl(methylsulfonyl)amino]-N'-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide | | 著者 | Hong, L, Tang, J, Ghosh, A.K. | | 登録日 | 2007-12-04 | | 公開日 | 2008-12-16 | | 最終更新日 | 2023-12-13 | | 実験手法 | X-RAY DIFFRACTION (2.05 Å) | | 主引用文献 | Potent Memapsin 2 (Beta-Secretase) Inhibitors: Design, Synthesis, Protein-Ligand X-Ray Structure, and in Vivo Evaluation.
Bioorg.Med.Chem.Lett., 18, 2008
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2P4J
 | | Crystal structure of beta-secretase bond to an inhibitor with Isophthalamide Derivatives at P2-P3 | | 分子名称: | Beta-secretase 1, N-[(1S,2S,4R)-2-HYDROXY-1-ISOBUTYL-5-({(1S)-1-[(ISOPROPYLAMINO)CARBONYL]-2-METHYLPROPYL}AMINO)-4-METHYL-5-OXOPENTYL]-5-[METHYL(METHYLSULFONYL)AMINO]-N'-[(1R)-1-PHENYLETHYL]ISOPHTHALAMIDE | | 著者 | Hong, L, Ghosh, A.K, Tang, J. | | 登録日 | 2007-03-12 | | 公開日 | 2007-07-24 | | 最終更新日 | 2023-08-30 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | Design, synthesis, and X-ray structure of potent memapsin 2 (beta-secretase) inhibitors with isophthalamide derivatives as the P2-P3-ligands.
J.Med.Chem., 50, 2007
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3D1Z
 | | Crystal structure of HIV-1 mutant I54M and inhibitor DARUNAVIR | | 分子名称: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, ACETIC ACID, CHLORIDE ION, ... | | 著者 | Liu, F, Kovalesky, A.Y, Tie, Y, Ghosh, A.K, Harrison, R.W, Weber, I.T. | | 登録日 | 2008-05-07 | | 公開日 | 2008-05-27 | | 最終更新日 | 2023-08-30 | | 実験手法 | X-RAY DIFFRACTION (1.3 Å) | | 主引用文献 | Effect of flap mutations on structure of HIV-1 protease and inhibition by saquinavir and darunavir.
J.Mol.Biol., 381, 2008
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2IEN
 | | Crystal structure analysis of HIV-1 protease with a potent non-peptide inhibitor (UIC-94017) | | 分子名称: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, ACETIC ACID, CHLORIDE ION, ... | | 著者 | Tie, Y, Boross, P.I, Wang, Y.F, Gaddis, L, Manna, D, Hussain, A.K, Leshchenko, S, Ghosh, A.K, Louis, J.M, Harrison, R.W, Weber, I.T. | | 登録日 | 2006-09-19 | | 公開日 | 2006-10-03 | | 最終更新日 | 2023-08-30 | | 実験手法 | X-RAY DIFFRACTION (1.3 Å) | | 主引用文献 | High Resolution Crystal Structures of HIV-1 Protease with a Potent Non-Peptide Inhibitor (Uic-94017) Active Against Multi-Drug-Resistant Clinical Strains.
J.Mol.Biol., 338, 2004
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3D20
 | | Crystal structure of HIV-1 mutant I54V and inhibitor DARUNAVIA | | 分子名称: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, CHLORIDE ION, HIV-1 Protease, ... | | 著者 | Liu, F, Kovalesky, A.Y, Tie, Y, Ghosh, A.K, Harrison, R.W, Weber, I.T. | | 登録日 | 2008-05-07 | | 公開日 | 2008-05-27 | | 最終更新日 | 2023-08-30 | | 実験手法 | X-RAY DIFFRACTION (1.05 Å) | | 主引用文献 | Effect of flap mutations on structure of HIV-1 protease and inhibition by saquinavir and darunavir.
J.Mol.Biol., 381, 2008
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3BT4
 | | Crystal Structure Analysis of AmFPI-1, fungal protease inhibitor from Antheraea mylitta | | 分子名称: | Fungal protease inhibitor-1, GLYCEROL | | 著者 | Roy, S, Aravind, P, Madhurantakam, C, Ghosh, A.K, Sankarananarayanan, R, Das, A.K. | | 登録日 | 2007-12-27 | | 公開日 | 2008-12-30 | | 最終更新日 | 2017-10-25 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Crystal structure of a fungal protease inhibitor from Antheraea mylitta
J.Struct.Biol., 166, 2009
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5F24
 | | Crystal structure of dual specific IMPase/NADP phosphatase bound with D-inositol-1-phosphate | | 分子名称: | CALCIUM ION, CHLORIDE ION, D-MYO-INOSITOL-1-PHOSPHATE, ... | | 著者 | Bhattacharyya, S, Dutta, D, Ghosh, A.K, Das, A.K. | | 登録日 | 2015-12-01 | | 公開日 | 2015-12-23 | | 最終更新日 | 2023-11-08 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | Structural elucidation of the NADP(H) phosphatase activity of staphylococcal dual-specific IMPase/NADP(H) phosphatase
Acta Crystallogr D Struct Biol, 72, 2016
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5EYH
 | | Crystal Structure of IMPase/NADP phosphatase complexed with NADP and Ca2+ at pH 7.0 | | 分子名称: | CALCIUM ION, GLYCEROL, Inositol monophosphatase, ... | | 著者 | Bhattacharyya, S, Dutta, D, Ghosh, A.K, Das, A.K. | | 登録日 | 2015-11-25 | | 公開日 | 2015-12-23 | | 最終更新日 | 2024-03-20 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | Structural elucidation of the NADP(H) phosphatase activity of staphylococcal dual-specific IMPase/NADP(H) phosphatase
Acta Crystallogr D Struct Biol, 72, 2016
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5EYG
 | | Crystal structure of IMPase/NADP phosphatase complexed with NADP and Ca2+ | | 分子名称: | 2-(2-METHOXYETHOXY)ETHANOL, CALCIUM ION, CHLORIDE ION, ... | | 著者 | Bhattacharyya, S, Dutta, D, Ghosh, A.K, Das, A.K. | | 登録日 | 2015-11-25 | | 公開日 | 2015-12-23 | | 最終更新日 | 2023-11-08 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | Structural elucidation of the NADP(H) phosphatase activity of staphylococcal dual-specific IMPase/NADP(H) phosphatase
Acta Crystallogr D Struct Biol, 72, 2016
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2IDW
 | | Crystal structure analysis of HIV-1 protease mutant V82A with a potent non-peptide inhibitor (UIC-94017) | | 分子名称: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, ACETIC ACID, CHLORIDE ION, ... | | 著者 | Tie, Y, Boross, P.I, Wang, Y.F, Gaddis, L, Manna, D, Hussain, A.K, Leshchenko, S, Ghosh, A.K, Louis, J.M, Harrison, R.W, Weber, I.T. | | 登録日 | 2006-09-15 | | 公開日 | 2006-10-03 | | 最終更新日 | 2023-08-30 | | 実験手法 | X-RAY DIFFRACTION (1.1 Å) | | 主引用文献 | High Resolution Crystal Structures of HIV-1 Protease with a Potent Non-Peptide Inhibitor (Uic-94017) Active Against Multi-Drug-Resistant Clinical Strains.
J.Mol.Biol., 338, 2004
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2IEO
 | | Crystal structure analysis of HIV-1 protease mutant I84V with a potent non-peptide inhibitor (UIC-94017) | | 分子名称: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, CHLORIDE ION, Protease, ... | | 著者 | Tie, Y, Boross, P.I, Wang, Y.F, Gaddis, L, Manna, D, Hussain, A.K, Leshchenko, S, Ghosh, A.K, Louis, J.M, Harrison, R.W, Weber, I.T. | | 登録日 | 2006-09-19 | | 公開日 | 2006-10-03 | | 最終更新日 | 2023-08-30 | | 実験手法 | X-RAY DIFFRACTION (1.53 Å) | | 主引用文献 | High Resolution Crystal Structures of HIV-1 Protease with a Potent Non-Peptide Inhibitor (Uic-94017) Active Against Multi-Drug-Resistant Clinical Strains.
J.Mol.Biol., 338, 2004
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6OYR
 | | X-ray crystal structure of wild type HIV-1 protease in complex with GRL-002 | | 分子名称: | (3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl {(2S,3R)-1-(3-fluorophenyl)-3-hydroxy-4-[(2-methylpropyl)({2-[(propan-2-yl)amino]-1,3-benzoxazol-6-yl}sulfonyl)amino]butan-2-yl}carbamate, Protease | | 著者 | Bulut, H, Hattori, S.I, Aoki-Ogata, H, Hayashi, H, Aoki, M, Ghosh, A.K, Mitsuya, H. | | 登録日 | 2019-05-15 | | 公開日 | 2020-05-20 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (1.54 Å) | | 主引用文献 | Single atom changes in newly synthesized HIV protease inhibitors reveal structural basis for extreme affinity, high genetic barrier, and adaptation to the HIV protease plasticity.
Sci Rep, 10, 2020
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6UJ0
 | | Unbound BACE2 mutant structure | | 分子名称: | Beta-secretase 2, unidentified polypeptide | | 著者 | Yen, Y.C, Ghosh, A.K, Mesecar, A.D. | | 登録日 | 2019-10-01 | | 公開日 | 2020-10-07 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (2.15 Å) | | 主引用文献 | A Structure-Based Discovery Platform for BACE2 and the Development of Selective BACE Inhibitors.
Acs Chem Neurosci, 12, 2021
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6UJ1
 | | BACE2 mutant in complex with a macrocyclic compound | | 分子名称: | (3S)-3-hydroxy-N-(2-methylpropyl)-N~2~-{[(4S)-17-[(methylsulfonyl)(propyl)amino]-2-oxo-3-azatricyclo[13.3.1.1~6,10~]icosa-1(19),6(20),7,9,15,17-hexaen-4-yl]methyl}-L-norleucinamide, Beta-secretase 2 | | 著者 | Yen, Y.C, Ghosh, A.K, Mesecar, A.D. | | 登録日 | 2019-10-02 | | 公開日 | 2020-10-07 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (3.03 Å) | | 主引用文献 | A Structure-Based Discovery Platform for BACE2 and the Development of Selective BACE Inhibitors.
Acs Chem Neurosci, 12, 2021
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2Z4O
 | | Wild Type HIV-1 Protease with potent Antiviral inhibitor GRL-98065 | | 分子名称: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(2S,3R)-3-HYDROXY-4-(N-ISOBUTYLBENZO[D][1,3]DIOXOLE-5-SULFONAMIDO)-1-PHENYLBUTAN-2-YLCARBAMATE, ACETATE ION, CHLORIDE ION, ... | | 著者 | Wang, Y.F, Tie, Y, Boross, P.I, Tozser, J, Ghosh, A.K, Harrison, R.W, Weber, I.T. | | 登録日 | 2007-06-20 | | 公開日 | 2008-04-22 | | 最終更新日 | 2023-11-01 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | Potent new antiviral compound shows similar inhibition and structural interactions with drug resistant mutants and wild type HIV-1 protease.
J.Med.Chem., 50, 2007
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