8QGM
 
 | Crystal structure of NAD kinase 1 from Listeria monocytogenes in complex with a di-adenosine derivative | 分子名称: | 8-[3-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-methyl-amino]prop-1-ynyl]-6-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-[(dimethylsulfamoylamino)methyl]-3,4-bis(oxidanyl)oxolan-2-yl]purine, CITRIC ACID, NAD kinase 1 | 著者 | Gelin, M, Labesse, G, Lionne, C. | 登録日 | 2023-09-05 | 公開日 | 2025-03-19 | 実験手法 | X-RAY DIFFRACTION (1.66 Å) | 主引用文献 | Crystal structure of NAD kinase 1 from Listeria monocytogenes in complex with a di-adenosine derivative To Be Published
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8QG3
 
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8QGG
 
 | Crystal structure of NAD kinase 1 from Listeria monocytogenes in complex with a di-adenosine derivative | 分子名称: | (2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-[[3-[6-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]prop-2-ynyl-(3-oxidanylpropyl)amino]methyl]oxolane-3,4-diol, CITRIC ACID, GLYCEROL, ... | 著者 | Gelin, M, Labesse, G, Lionne, C. | 登録日 | 2023-09-05 | 公開日 | 2025-03-19 | 実験手法 | X-RAY DIFFRACTION (1.59 Å) | 主引用文献 | Crystal structure of NAD kinase 1 from Listeria monocytogenes in complex with a di-adenosine derivative To Be Published
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8HVE
 
 | Crystal structure of Thaumatin (1 s) | 分子名称: | 1,2-ETHANEDIOL, L(+)-TARTARIC ACID, Thaumatin I | 著者 | Nam, K.H. | 登録日 | 2022-12-26 | 公開日 | 2023-11-08 | 最終更新日 | 2024-10-30 | 実験手法 | X-RAY DIFFRACTION (1.13 Å) | 主引用文献 | Crystal structure of Thaumatin (1 s) To Be Published
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4ECF
 
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3TOD
 
 | Crystal Structure of C-lobe of Bovine lactoferrin Complexed with 1-Butyl-1H-Pyrazole-5-carboxylic acid at 1.38 A Resolution | 分子名称: | 1-butyl-1H-pyrazole-5-carboxylic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CARBONATE ION, ... | 著者 | Shukla, P.K, Gautam, L, Sinha, M, Kaur, P, Sharma, S, Singh, T.P. | 登録日 | 2011-09-05 | 公開日 | 2011-09-21 | 最終更新日 | 2024-11-20 | 実験手法 | X-RAY DIFFRACTION (1.38 Å) | 主引用文献 | Crystal Structure of C-lobe of Bovine lactoferrin Complexed with 1-Butyl-1H-Pyrazole-5-carboxylic acid at 1.38 A Resolution TO BE PUBLISHED
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4Y67
 
 | Structure of Plasmodium falciparum DXR in complex with a beta-substituted fosmidomycin analogue, RC176, and manganese | 分子名称: | 1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplast, MANGANESE (II) ION, ... | 著者 | Sooriyaarachchi, S, Bergfors, T, Jones, T.A, Mowbray, S.L. | 登録日 | 2015-02-12 | 公開日 | 2015-04-01 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | 主引用文献 | Synthesis and Bioactivity of beta-Substituted Fosmidomycin Analogues Targeting 1-Deoxy-d-xylulose-5-phosphate Reductoisomerase. J.Med.Chem., 58, 2015
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4Y6P
 
 | Structure of Plasmodium falciparum DXR in complex with a beta-substituted fosmidomycin analogue, RC177, and manganese | 分子名称: | 1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplast, CALCIUM ION, ... | 著者 | Sooriyaarachchi, S, Bergfors, T, Jones, T.A, Mowbray, S.L. | 登録日 | 2015-02-13 | 公開日 | 2015-04-01 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Synthesis and Bioactivity of beta-Substituted Fosmidomycin Analogues Targeting 1-Deoxy-d-xylulose-5-phosphate Reductoisomerase. J.Med.Chem., 58, 2015
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6O2L
 
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4E6U
 
 | Structure of LpxA from Acinetobacter baumannii at 1.4A resolution (P63 form) | 分子名称: | 1,2-ETHANEDIOL, Acyl-[acyl-carrier-protein]--UDP-N-acetylglucosamine O-acyltransferase, SULFATE ION | 著者 | Badger, J, Chie-Leon, B, Logan, C, Sridhar, V, Sankaran, B, Zwart, P.H, Nienaber, V. | 登録日 | 2012-03-16 | 公開日 | 2012-12-12 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (1.41 Å) | 主引用文献 | Structure determination of LpxA from the lipopolysaccharide-synthesis pathway of Acinetobacter baumannii. Acta Crystallogr.,Sect.F, 68, 2012
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4XXX
 
 | Structure of PE-PPE domains of ESX-1 secreted protein EspB, C2221 | 分子名称: | CHLORIDE ION, ESX-1 secretion-associated protein EspB, GLYCEROL | 著者 | Piton, J, Pojer, F, Korotkov, K.V. | 登録日 | 2015-01-30 | 公開日 | 2015-02-18 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | 主引用文献 | Structure of EspB, a secreted substrate of the ESX-1 secretion system of Mycobacterium tuberculosis. J.Struct.Biol., 191, 2015
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1TJP
 
 | Crystal Structure Of Wild-Type Tryptophan Synthase Complexed With 1-[(2-hydroxylphenyl)amino]3-glycerolphosphate | 分子名称: | 1-[(2-HYDROXYLPHENYL)AMINO]3-GLYCEROLPHOSPHATE, PYRIDOXAL-5'-PHOSPHATE, SODIUM ION, ... | 著者 | Kulik, V, Hartmann, E, Weyand, M, Frey, M, Gierl, A, Niks, D, Dunn, M.F, Schlichting, I. | 登録日 | 2004-06-07 | 公開日 | 2005-12-27 | 最終更新日 | 2025-03-26 | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | 主引用文献 | On the structural basis of the catalytic mechanism and the regulation of the alpha subunit of tryptophan synthase from Salmonella typhimurium and BX1 from maize, two evolutionarily related enzymes. J.Mol.Biol., 352, 2005
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9D2A
 
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9CZU
 
 | HPK1 kinase domain T165E,S171E phosphomimetic mutant in complex with compound 9 | 分子名称: | 6-methoxy-4-[(methylamino)methyl]-2-(6-{4-[(2S)-4,4,4-trifluorobutan-2-yl]-4H-1,2,4-triazol-3-yl}pyridin-2-yl)-2,3-dihydro-1H-isoindol-1-one, Mitogen-activated protein kinase kinase kinase kinase 1, SULFATE ION | 著者 | Johnson, E, Mc Tigue, M. | 登録日 | 2024-08-05 | 公開日 | 2024-12-18 | 最終更新日 | 2025-01-08 | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | 主引用文献 | Discovery of PF-07265028, A Selective Small Molecule Inhibitor of Hematopoietic Progenitor Kinase 1 (HPK1) for the Treatment of Cancer. J.Med.Chem., 67, 2024
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9CZT
 
 | HPK1 kinase domain T165E,S171E phosphomimetic mutant in complex with compound 6 | 分子名称: | 4-(aminomethyl)-2-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}-2,3-dihydro-1H-isoindol-1-one, Mitogen-activated protein kinase kinase kinase kinase 1 | 著者 | Johnson, E, Mc Tigue, M. | 登録日 | 2024-08-05 | 公開日 | 2024-12-18 | 最終更新日 | 2025-01-08 | 実験手法 | X-RAY DIFFRACTION (1.69 Å) | 主引用文献 | Discovery of PF-07265028, A Selective Small Molecule Inhibitor of Hematopoietic Progenitor Kinase 1 (HPK1) for the Treatment of Cancer. J.Med.Chem., 67, 2024
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9CZW
 
 | HPK1 kinase domain T165E,S171E phosphomimetic mutant in complex with compound 13 | 分子名称: | 6-(dimethylamino)-4-[(methylamino)methyl]-2-[6-(4-propyl-4H-1,2,4-triazol-3-yl)pyridin-2-yl]-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-1-one, Mitogen-activated protein kinase kinase kinase kinase 1 | 著者 | Johnson, E, Mc Tigue, M. | 登録日 | 2024-08-05 | 公開日 | 2024-12-18 | 最終更新日 | 2025-01-08 | 実験手法 | X-RAY DIFFRACTION (1.59 Å) | 主引用文献 | Discovery of PF-07265028, A Selective Small Molecule Inhibitor of Hematopoietic Progenitor Kinase 1 (HPK1) for the Treatment of Cancer. J.Med.Chem., 67, 2024
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4ETY
 
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9D00
 
 | HPK1 kinase domain T165E,S171E phosphomimetic mutant in complex with compound 53 | 分子名称: | 4-[(1R)-1-aminopropyl]-6-methoxy-2-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}-2,3-dihydro-1H-isoindol-1-one, Mitogen-activated protein kinase kinase kinase kinase 1 | 著者 | Johnson, E, McTigue, M, Cronin, C.N. | 登録日 | 2024-08-05 | 公開日 | 2024-12-18 | 最終更新日 | 2025-01-08 | 実験手法 | X-RAY DIFFRACTION (1.951 Å) | 主引用文献 | Discovery of PF-07265028, A Selective Small Molecule Inhibitor of Hematopoietic Progenitor Kinase 1 (HPK1) for the Treatment of Cancer. J.Med.Chem., 67, 2024
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4YK5
 
 | Crystal Structures of mPGES-1 Inhibitor Complexes | 分子名称: | 2-(2-METHOXYETHOXY)ETHANOL, 3-[1-(4-chlorobenzyl)-5-(2-fluoro-2'-methylbiphenyl-4-yl)-3-methyl-1H-indol-2-yl]-2,2-dimethylpropanoic acid, GLUTATHIONE, ... | 著者 | Luz, J.G, Antonysamy, S, Kuklish, S.L, Fisher, M.J. | 登録日 | 2015-03-04 | 公開日 | 2015-07-15 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (1.42 Å) | 主引用文献 | Crystal Structures of mPGES-1 Inhibitor Complexes Form a Basis for the Rational Design of Potent Analgesic and Anti-Inflammatory Therapeutics. J.Med.Chem., 58, 2015
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4Y73
 
 | Crystal structure of IRAK4 kinase domain with inhibitor | 分子名称: | 5-{[(1R,2S)-2-aminocyclohexyl]amino}-N-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide, Interleukin-1 receptor-associated kinase 4 | 著者 | Lesburg, C.A. | 登録日 | 2015-02-13 | 公開日 | 2015-05-20 | 最終更新日 | 2024-10-16 | 実験手法 | X-RAY DIFFRACTION (2.14 Å) | 主引用文献 | Discovery of 5-Amino-N-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide Inhibitors of IRAK4. Acs Med.Chem.Lett., 6, 2015
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4YC2
 
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4YDK
 
 | Crystal structure of broadly and potently neutralizing antibody C38-VRC16.01 in complex with HIV-1 clade AE strain 93TH057 gp120 | 分子名称: | 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, DI(HYDROXYETHYL)ETHER, ... | 著者 | Zhou, T, Moquin, S, Zheng, A, Kwong, P.D. | 登録日 | 2015-02-22 | 公開日 | 2015-06-03 | 最終更新日 | 2024-10-16 | 実験手法 | X-RAY DIFFRACTION (2.051 Å) | 主引用文献 | Structural Repertoire of HIV-1-Neutralizing Antibodies Targeting the CD4 Supersite in 14 Donors. Cell, 161, 2015
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9CMY
 
 | Human DJ-1, 6.5-18.5 min mixing with methylglyoxal, fixed target serial crystallography | 分子名称: | Protein deglycase DJ-1 | 著者 | Zielinski, K, Dolamore, C, Dalton, K, Meisburger, S, Smith, N, Termini, J, Henning, R, Srajer, V, Hekstra, D, Pollack, L, Wilson, M.A. | 登録日 | 2024-07-15 | 公開日 | 2025-03-12 | 実験手法 | X-RAY DIFFRACTION (1.69 Å) | 主引用文献 | Resolving DJ-1 Glyoxalase Catalysis Using Mix-and-Inject Serial Crystallography at a Synchrotron. Biorxiv, 2024
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9D52
 
 | Structure of PAK4 in complex with compound 18 | 分子名称: | 1,2-ETHANEDIOL, 2-cyano-N-[3-({6-[(5-cyclopropyl-1,3-thiazol-2-yl)amino]pyrazin-2-yl}amino)bicyclo[1.1.1]pentan-1-yl]acetamide, Serine/threonine-protein kinase PAK 4 | 著者 | Boone, C, Suto, R, Olland, A. | 登録日 | 2024-08-13 | 公開日 | 2025-04-02 | 最終更新日 | 2025-07-16 | 実験手法 | X-RAY DIFFRACTION (2.449 Å) | 主引用文献 | Identification of a p21-activated kinase 1 (PAK1) inhibitor with 10-fold selectivity against PAK2. Bioorg.Med.Chem.Lett., 127, 2025
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4YHQ
 
 | Crystal structure of multidrug resistant clinical isolate PR20 with GRL-5010A | 分子名称: | (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, CHLORIDE ION, GLYCEROL, ... | 著者 | Agniswamy, J, Weber, I.T. | 登録日 | 2015-02-27 | 公開日 | 2015-06-10 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (1.3 Å) | 主引用文献 | Substituted Bis-THF Protease Inhibitors with Improved Potency against Highly Resistant Mature HIV-1 Protease PR20. J.Med.Chem., 58, 2015
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