3IME
 
 | | Crystal Structure of Mycobacterium Tuberculosis Pantothenate Synthetase at 2.40 Ang resolution in complex with fragment compound 1-Benzofuran-2-carboxylic acid | | 分子名称: | 1-benzofuran-2-carboxylic acid, ETHANOL, GLYCEROL, ... | | 著者 | Ciulli, A, Hung, A.W, Silvestre, H.L, Wen, S, Blundell, T.L, Abell, C. | | 登録日 | 2009-08-10 | | 公開日 | 2009-10-13 | | 最終更新日 | 2023-09-06 | | 実験手法 | X-RAY DIFFRACTION (2.39 Å) | | 主引用文献 | Application of fragment growing and fragment linking to the discovery of inhibitors of Mycobacterium tuberculosis pantothenate synthetase.
Angew.Chem.Int.Ed.Engl., 48, 2009
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3IVG
 | | Crystal structure of pantothenate synthetase in complex with 2-(2-((benzofuran-2-sulfonamido)methyl)-5-methoxy-1H-indol-1-yl)acetic acid | | 分子名称: | (2-{[(1-benzofuran-2-ylsulfonyl)amino]methyl}-5-methoxy-1H-indol-1-yl)acetic acid, 1,2-ETHANEDIOL, ETHANOL, ... | | 著者 | Silvestre, H.L, Hung, A.W, Wen, S, Ciulli, A, Blundell, T.L, Abell, C. | | 登録日 | 2009-09-01 | | 公開日 | 2009-10-13 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | | 主引用文献 | Application of fragment growing and fragment linking to the discovery of inhibitors of Mycobacterium tuberculosis pantothenate synthetase.
Angew.Chem.Int.Ed.Engl., 48, 2009
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5MZK
 | | Pseudomonas fluorescens kynurenine 3-monooxygenase (KMO) in complex with 3-[5-chloro-6-(cyclobutylmethoxy)-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl]propanoic acid | | 分子名称: | 3-[5-chloro-6-(cyclobutylmethoxy)-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl]propanoic acid, CHLORIDE ION, FLAVIN-ADENINE DINUCLEOTIDE, ... | | 著者 | Rowland, P. | | 登録日 | 2017-01-31 | | 公開日 | 2017-04-19 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (1.82 Å) | | 主引用文献 | Development of a Series of Kynurenine 3-Monooxygenase Inhibitors Leading to a Clinical Candidate for the Treatment of Acute Pancreatitis.
J. Med. Chem., 60, 2017
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5NAB
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5MZI
 | | Pseudomonas fluorescens kynurenine 3-monooxygenase (KMO) in complex with 3-(5-chloro-6-cyclopropoxy-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)propanoic acid | | 分子名称: | 3-(5-chloro-6-cyclopropoxy-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)propanoic acid, CHLORIDE ION, FLAVIN-ADENINE DINUCLEOTIDE, ... | | 著者 | Rowland, P. | | 登録日 | 2017-01-31 | | 公開日 | 2017-04-19 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (1.71 Å) | | 主引用文献 | Development of a Series of Kynurenine 3-Monooxygenase Inhibitors Leading to a Clinical Candidate for the Treatment of Acute Pancreatitis.
J. Med. Chem., 60, 2017
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5N7T
 | | Pseudomonas fluorescens kynurenine 3-monooxygenase (KMO) in complex with 3-(5,6-dichloro-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)propanoic acid | | 分子名称: | 3-(5,6-DICHLORO-2-OXOBENZO[D]OXAZOL-3(2H)-YL)PROPANOIC ACID, CHLORIDE ION, FLAVIN-ADENINE DINUCLEOTIDE, ... | | 著者 | Rowland, P. | | 登録日 | 2017-02-21 | | 公開日 | 2017-06-14 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (1.81 Å) | | 主引用文献 | The discovery of potent and selective kynurenine 3-monooxygenase inhibitors for the treatment of acute pancreatitis.
Bioorg. Med. Chem. Lett., 27, 2017
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2CIO
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5MZC
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6BG7
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6BG6
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3ISJ
 | | Crystal structure of pantothenate synthetase from Mycobacterium tuberculosis in complex with 5-methoxy-N-(methylsulfonyl)-1H-indole-2-carboxamide | | 分子名称: | 5-methoxy-N-(methylsulfonyl)-1H-indole-2-carboxamide, ETHANOL, GLYCEROL, ... | | 著者 | Silvestre, H.L, Hung, A.W, Wen, S, Ciulli, A, Blundell, T.L, Abell, C. | | 登録日 | 2009-08-26 | | 公開日 | 2009-10-27 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | Application of fragment growing and fragment linking to the discovery of inhibitors of Mycobacterium tuberculosis pantothenate synthetase
Angew.Chem.Int.Ed.Engl., 48, 2009
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3IMG
 | | Crystal Structure of Mycobacterium Tuberculosis Pantothenate Synthetase at 1.8 Ang resolution in a ternary complex with fragment compounds 5-methoxyindole and 1-benzofuran-2-carboxylic acid | | 分子名称: | 1-benzofuran-2-carboxylic acid, 5-methoxy-1H-indole, ETHANOL, ... | | 著者 | Ciulli, A, Hung, A.W, Silvestre, H.L, Wen, S, Blundell, T.L, Abell, C. | | 登録日 | 2009-08-10 | | 公開日 | 2009-10-13 | | 最終更新日 | 2023-09-06 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Application of fragment growing and fragment linking to the discovery of inhibitors of Mycobacterium tuberculosis pantothenate synthetase.
Angew.Chem.Int.Ed.Engl., 48, 2009
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5GNX
 | | The E171Q mutant structure of Bgl6 | | 分子名称: | Beta-glucosidase, GLYCEROL, PROPANOIC ACID, ... | | 著者 | Xie, W, Pang, P, Cao, L.C, Liu, Y.H, Wang, Z. | | 登録日 | 2016-07-25 | | 公開日 | 2017-04-12 | | 最終更新日 | 2023-11-08 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Structures of a glucose-tolerant beta-glucosidase provide insights into its mechanism.
J. Struct. Biol., 198, 2017
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6MES
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4EG7
 | | Trypanosoma brucei methionyl-tRNA synthetase in complex with inhibitor Chem 1331 | | 分子名称: | DIMETHYL SULFOXIDE, GLYCEROL, METHIONINE, ... | | 著者 | Koh, C.Y, Kim, J.E, Shibata, S, Fan, E, Verlinde, C.L.M.J, Hol, W.G.J. | | 登録日 | 2012-03-30 | | 公開日 | 2012-09-12 | | 最終更新日 | 2023-09-13 | | 実験手法 | X-RAY DIFFRACTION (2.747 Å) | | 主引用文献 | Distinct States of Methionyl-tRNA Synthetase Indicate Inhibitor Binding by Conformational Selection.
Structure, 20, 2012
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5EQC
 | | Structure of the ornithine aminotransferase from Toxoplasma gondii crystallized in presence of oxidized glutathione reveals partial occupancy of PLP at the protein active site | | 分子名称: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, BETA-MERCAPTOETHANOL, ... | | 著者 | Filippova, E.V, Minasov, G, Flores, K, Le, H.V, Silverman, R.B, McLeod, R.L, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID) | | 登録日 | 2015-11-12 | | 公開日 | 2016-02-24 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | Structure of the ornithine aminotransferase from Toxoplasma gondii crystallized in presence of oxidized glutathione reveals partial occupancy of PLP at the protein active site
To Be Published
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4F7W
 | | Crystal structure of Klebsiella pneumoniae pantothenate kinase in complex with N-pentylpantothenamide | | 分子名称: | (2R)-2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(pentylamino)propyl]butanamide, ADENOSINE-5'-DIPHOSPHATE, Pantothenate kinase, ... | | 著者 | Li, B, Tempel, W, Smil, D, Bolshan, Y, Hong, B.S, Park, H.W, Structural Genomics Consortium (SGC) | | 登録日 | 2012-05-16 | | 公開日 | 2013-04-10 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Crystal structures of Klebsiella pneumoniae pantothenate kinase in complex with N-substituted pantothenamides.
Proteins, 81, 2013
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8CZV
 | | Structure of MERS 3CL protease in complex with the cyclopropane based inhibitor 17d | | 分子名称: | 3C-like proteinase, [(1~{S},2~{R})-2-[4,4-bis(fluoranyl)cyclohexyl]cyclopropyl]methyl ~{N}-[(2~{S})-1-[[(1~{R},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate, [(1~{S},2~{R})-2-[4,4-bis(fluoranyl)cyclohexyl]cyclopropyl]methyl ~{N}-[(2~{S})-1-[[(1~{S},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate | | 著者 | Liu, L, Lovell, S, Battaile, K.P, Nguyen, H.N, Chamandi, S.D, Picard, H.R, Madden, T.K, Thruman, H.A, Kim, Y, Groutas, W.C, Chang, K.O. | | 登録日 | 2022-05-25 | | 公開日 | 2022-06-22 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | | 主引用文献 | Broad-Spectrum Cyclopropane-Based Inhibitors of Coronavirus 3C-like Proteases: Biochemical, Structural, and Virological Studies.
Acs Pharmacol Transl Sci, 6, 2023
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8CZX
 | | Structure of SARS-CoV-2 3CL protease in complex with the cyclopropane based inhibitor 17d | | 分子名称: | 3C-like proteinase, TETRAETHYLENE GLYCOL, [(1~{S},2~{R})-2-[4,4-bis(fluoranyl)cyclohexyl]cyclopropyl]methyl ~{N}-[(2~{S})-1-[[(1~{R},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate, ... | | 著者 | Machen, A.J, Lovell, S, Battaile, K.P, Nguyen, H.N, Chamandi, S.D, Picard, H.R, Madden, T.K, Thruman, H.A, Kim, Y, Groutas, W.C, Chang, K.O. | | 登録日 | 2022-05-25 | | 公開日 | 2022-06-22 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | | 主引用文献 | Broad-Spectrum Cyclopropane-Based Inhibitors of Coronavirus 3C-like Proteases: Biochemical, Structural, and Virological Studies.
Acs Pharmacol Transl Sci, 6, 2023
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8CZW
 | | Structure of SARS-CoV-2 3CL protease in complex with the cyclopropane based inhibitor 15d | | 分子名称: | 3C-like proteinase, TETRAETHYLENE GLYCOL, [(1~{S},2~{R})-2-cyclohexylcyclopropyl]methyl ~{N}-[(2~{S})-1-[[(1~{R},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate, ... | | 著者 | Machen, A.J, Lovell, S, Battaile, K.P, Nguyen, H.N, Chamandi, S.D, Picard, H.R, Madden, T.K, Thruman, H.A, Kim, Y, Groutas, W.C, Chang, K.O. | | 登録日 | 2022-05-25 | | 公開日 | 2022-06-22 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Broad-Spectrum Cyclopropane-Based Inhibitors of Coronavirus 3C-like Proteases: Biochemical, Structural, and Virological Studies.
Acs Pharmacol Transl Sci, 6, 2023
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8DGY
 | | Structure of MERS 3CL protease in complex with the cyclopropane based inhibitor 16d (high resolution) | | 分子名称: | 3C-like proteinase, [(1~{R},2~{R})-2-(cyclohexylmethyl)cyclopropyl]methyl ~{N}-[(2~{S})-1-[[(1~{R},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate, [(1~{R},2~{R})-2-(cyclohexylmethyl)cyclopropyl]methyl ~{N}-[(2~{S})-1-[[(1~{S},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate | | 著者 | Lovell, S, Liu, L, Battaile, K.P, Nguyen, H.N, Chamandi, S.D, Picard, H.R, Madden, T.K, Thruman, H.A, Kim, Y, Groutas, W.C, Chang, K.O. | | 登録日 | 2022-06-24 | | 公開日 | 2022-07-06 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | | 主引用文献 | Broad-Spectrum Cyclopropane-Based Inhibitors of Coronavirus 3C-like Proteases: Biochemical, Structural, and Virological Studies.
Acs Pharmacol Transl Sci, 6, 2023
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8IXM
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8IXH
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1GQ1
 | | CYTOCHROME CD1 NITRITE REDUCTASE, Y25S mutant, OXIDISED FORM | | 分子名称: | CYTOCHROME CD1 NITRITE REDUCTASE, GLYCEROL, HEME C, ... | | 著者 | Sjogren, T, Gordon, E.H.J, Lofqvist, M, Richter, C.D, Hajdu, J, Ferguson, S.J. | | 登録日 | 2001-11-19 | | 公開日 | 2002-11-28 | | 最終更新日 | 2023-12-13 | | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | | 主引用文献 | Structure and Kinetic Properties of Paracoccus Pantotrophus Cytochrome Cd1 Nitrite Reductase with the D1 Heme Active Site Ligand Tyrosine 25 Replaced by Serine
J.Biol.Chem., 278, 2003
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7YY0
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