4Y3K
 
 | | Structure of Vaspin mutant E379S | | 分子名称: | 1,2-ETHANEDIOL, SULFATE ION, Serpin A12 | | 著者 | Pippel, J, Strater, N, Ulbricht, D, Schultz, S, Meier, R, Heiker, J.T. | | 登録日 | 2015-02-10 | | 公開日 | 2015-08-12 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | A unique serpin P1' glutamate and a conserved beta-sheet C arginine are key residues for activity, protease recognition and stability of serpinA12 (vaspin).
Biochem.J., 470, 2015
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5C7C
 | | Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 18 | | 分子名称: | (2R)-4-[2-(6-chloro-3,3-dimethyl-2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]-2-methylpiperazin-1-ium, E3 ubiquitin-protein ligase XIAP, ZINC ION | | 著者 | Chessari, G, Buck, I.M, Day, J.E.H, Day, P.J, Iqbal, A, Johnson, C.N, Lewis, E.J, Martins, V, Miller, D, Reader, M, Rees, D.C, Rich, S.J, Tamanini, E, Vitorino, M, Ward, G.A, Williams, P.A, Williams, G, Wilsher, N.E, Woolford, A.J.-A. | | 登録日 | 2015-06-24 | | 公開日 | 2015-08-12 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (2.32 Å) | | 主引用文献 | Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Discovery of a Non-Alanine Lead Series with Dual Activity Against cIAP1 and XIAP.
J.Med.Chem., 58, 2015
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6MX8
 | | Crystal structure of anaplastic lymphoma kinase (ALK) bound by Brigatinib | | 分子名称: | 5-chloro-N~4~-[2-(dimethylphosphoryl)phenyl]-N~2~-{2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl}pyrimidine-2,4-diamine, ALK tyrosine kinase receptor | | 著者 | Dougan, D.R, Zhou, T. | | 登録日 | 2018-10-30 | | 公開日 | 2018-12-12 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (1.96 Å) | | 主引用文献 | Discovery of Brigatinib (AP26113), a Phosphine Oxide-Containing, Potent, Orally Active Inhibitor of Anaplastic Lymphoma Kinase.
J. Med. Chem., 59, 2016
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8YU5
 | | The structure of non-activated thiocyanate dehydrogenase mutant with the H447Q substitution from Pelomicrobium methylotrophicum (pmTcDH H447Q) | | 分子名称: | 1,2-ETHANEDIOL, CHLORIDE ION, COPPER (II) ION, ... | | 著者 | Varfolomeeva, L.A, Shipkov, N.S, Dergousova, N.I, Boyko, K.M, Tikhonova, T.V, Popov, V.O. | | 登録日 | 2024-03-26 | | 公開日 | 2024-04-24 | | 実験手法 | X-RAY DIFFRACTION (1.45 Å) | | 主引用文献 | The structure of non-activated thiocyanate dehydrogenase mutant with the H447Q substitution from Pelomicrobium methylotrophicum (pmTcDH H447Q)
To Be Published
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3IIB
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5CAL
 | | EGFR kinase domain mutant "TMLR" with compound 24 | | 分子名称: | 2,2-dimethyl-3-[(4-{[2-methyl-1-(propan-2-yl)-1H-imidazo[4,5-c]pyridin-6-yl]amino}pyrimidin-2-yl)amino]propanamide, Epidermal growth factor receptor | | 著者 | Eigenbrot, C, Yu, C. | | 登録日 | 2015-06-29 | | 公開日 | 2015-10-28 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | | 主引用文献 | Noncovalent Mutant Selective Epidermal Growth Factor Receptor Inhibitors: A Lead Optimization Case Study.
J.Med.Chem., 58, 2015
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5CBE
 | | E10 in complex with CXCL13 | | 分子名称: | 1,2-ETHANEDIOL, C-X-C motif chemokine 13, E10 heavy chain, ... | | 著者 | Tu, C, Bard, J, Mosyak, L. | | 登録日 | 2015-06-30 | | 公開日 | 2015-11-04 | | 最終更新日 | 2024-11-20 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | A Combination of Structural and Empirical Analyses Delineates the Key Contacts Mediating Stability and Affinity Increases in an Optimized Biotherapeutic Single-chain Fv (scFv).
J. Biol. Chem., 291, 2016
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4CK1
 | | Interrogating HIV integrase for compounds that bind- a SAMPL challenge | | 分子名称: | (4-CARBOXY-1,3-BENZODIOXOL-5-YL)METHYL-[[2-[(4-METHOXYPHENYL)METHYLCARBAMOYL]PHENYL]METHYL]AZANIUM, 1,2-ETHANEDIOL, ACETATE ION, ... | | 著者 | Peat, T.S. | | 登録日 | 2013-12-23 | | 公開日 | 2014-01-22 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | | 主引用文献 | Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge.
J.Comput.Aided Mol.Des., 28, 2014
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5C1D
 | | Human OGT in complex with UDP-5S-GlcNAc and substrate peptide (RB2L) | | 分子名称: | (2S,3R,4R,5S,6R)-3-(acetylamino)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-thiopyran-2-yl [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate, PHOSPHATE ION, Retinoblastoma-like protein 2, ... | | 著者 | Schimpl, M, Rafie, K, van Aalten, D.M.F. | | 登録日 | 2015-06-13 | | 公開日 | 2015-08-05 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (2.05 Å) | | 主引用文献 | The active site of O-GlcNAc transferase imposes constraints on substrate sequence.
Nat.Struct.Mol.Biol., 22, 2015
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6UO0
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6C93
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6U81
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6EIF
 | | DYRK1A in complex with XMD7-117 | | 分子名称: | 4-(3-pyridin-3-yl-1~{H}-pyrrolo[2,3-b]pyridin-5-yl)benzenesulfonamide, Dual specificity tyrosine-phosphorylation-regulated kinase 1A | | 著者 | Rothweiler, U. | | 登録日 | 2017-09-19 | | 公開日 | 2018-08-29 | | 最終更新日 | 2024-11-13 | | 実験手法 | X-RAY DIFFRACTION (2.22 Å) | | 主引用文献 | Novel Scaffolds for Dual Specificity Tyrosine-Phosphorylation-Regulated Kinase (DYRK1A) Inhibitors.
J. Med. Chem., 61, 2018
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6MWI
 | | Crystal structure of 2C-methyl-D-erythritol 2,4-cyclodiphosphate synthase (IspF) Burkholderia pseudomallei in complex with ligand HGN-0456 | | 分子名称: | 2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase, 6-ethoxy-1,3-benzothiazole-2-sulfonamide, ACETATE ION, ... | | 著者 | Seattle Structural Genomics Center for Infectious Disease (SSGCID) | | 登録日 | 2018-10-29 | | 公開日 | 2019-11-06 | | 最終更新日 | 2025-04-09 | | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | | 主引用文献 | Analysis of Burkholderia pseudomallei IspF in complex with sulfapyridine, sulfamonomethoxine, ethoxzolamide and acetazolamide
Acta Crystallogr.,Sect.F, 81, 2025
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3ISS
 | | Crystal structure of enolpyruvyl-UDP-GlcNAc synthase (MurA):UDP-N-acetylmuramic acid:phosphite from Escherichia coli | | 分子名称: | PHOSPHITE ION, UDP-N-acetylglucosamine 1-carboxyvinyltransferase, URIDINE-DIPHOSPHATE-2(N-ACETYLGLUCOSAMINYL) BUTYRIC ACID | | 著者 | Jackson, S.G, Zhang, F, Chindemi, P, Junop, M.S, Berti, P.J. | | 登録日 | 2009-08-27 | | 公開日 | 2009-11-24 | | 最終更新日 | 2023-09-06 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | Evidence of Kinetic Control of Ligand Binding and Staged Product Release in MurA (Enolpyruvyl UDP-GlcNAc Synthase)-Catalyzed Reactions .
Biochemistry, 48, 2009
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5UEH
 | | Structure of GSTO1 covalently conjugated to quinolinic acid fluorosulfate | | 分子名称: | 2-(4-chlorophenyl)-6-[(fluorosulfonyl)oxy]quinoline-4-carboxylic acid, GLYCEROL, Glutathione S-transferase omega-1, ... | | 著者 | Mortenson, D.E, Wilson, I.A, Kelly, J.W. | | 登録日 | 2017-01-02 | | 公開日 | 2018-01-17 | | 最終更新日 | 2024-11-06 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | "Inverse Drug Discovery" Strategy To Identify Proteins That Are Targeted by Latent Electrophiles As Exemplified by Aryl Fluorosulfates.
J. Am. Chem. Soc., 140, 2018
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6UCV
 | | Cryo-EM structure of the mitochondrial TOM complex from yeast (tetramer) | | 分子名称: | 1,2-DIMYRISTOYL-RAC-GLYCERO-3-PHOSPHOCHOLINE, Mitochondrial import receptor subunit TOM22, Mitochondrial import receptor subunit TOM40, ... | | 著者 | Park, E, Tucker, K. | | 登録日 | 2019-09-17 | | 公開日 | 2019-11-06 | | 最終更新日 | 2024-03-20 | | 実験手法 | ELECTRON MICROSCOPY (4.1 Å) | | 主引用文献 | Cryo-EM structure of the mitochondrial protein-import channel TOM complex at near-atomic resolution.
Nat.Struct.Mol.Biol., 26, 2019
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4CGG
 | | Interrogating HIV integrase for compounds that bind- a SAMPL challenge | | 分子名称: | (2S)-6-[(E)-[(2E)-2-hydroxyimino-3H-inden-1-ylidene]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid, 1,2-ETHANEDIOL, CHLORIDE ION, ... | | 著者 | Peat, T.S. | | 登録日 | 2013-11-25 | | 公開日 | 2013-12-04 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | | 主引用文献 | Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge.
J.Comput.Aided Mol.Des., 28, 2014
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7FBS
 | | structure of a channel | | 分子名称: | (3beta,14beta,17beta,25R)-3-[4-methoxy-3-(methoxymethyl)butoxy]spirost-5-en, 1-[2-[(2R)-2-oxidanyl-3-(propylamino)propoxy]phenyl]-3-phenyl-propan-1-one, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | 著者 | Jiang, D.J, Catterall, W.A. | | 登録日 | 2021-07-12 | | 公開日 | 2021-09-22 | | 最終更新日 | 2025-07-02 | | 実験手法 | ELECTRON MICROSCOPY (3.4 Å) | | 主引用文献 | Open-state structure and pore gating mechanism of the cardiac sodium channel.
Cell, 184, 2021
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5JRI
 | | Structure of an oxidoreductase SeMet-labelled from Synechocystis sp. PCC6803 | | 分子名称: | 1,2-ETHANEDIOL, FLAVIN-ADENINE DINUCLEOTIDE, Pyridine nucleotide-disulfide oxidoreductase, ... | | 著者 | Buey, R.M, de Pereda, J.M, Balsera, M. | | 登録日 | 2016-05-06 | | 公開日 | 2017-11-15 | | 最終更新日 | 2024-10-09 | | 実験手法 | X-RAY DIFFRACTION (1.952 Å) | | 主引用文献 | Unprecedented pathway of reducing equivalents in a diflavin-linked disulfide oxidoreductase.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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4X8T
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2BJ8
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5DGI
 | | Crystal structure of the catalytic domain of human diphosphoinositol pentakisphosphate kinase 2 (PPIP5K2) in complex with ADP and 3,5-(PCP)2-IP4 | | 分子名称: | 1,2-ETHANEDIOL, 3,5-di-methylenebisphosphonate inositol tetrakisphosphate, ACETATE ION, ... | | 著者 | Wang, H, Shears, S.B. | | 登録日 | 2015-08-27 | | 公開日 | 2016-08-10 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | | 主引用文献 | Cellular Cations Control Conformational Switching of Inositol Pyrophosphate Analogues.
Chemistry, 22, 2016
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2YJB
 | | CATHEPSIN L WITH A NITRILE INHIBITOR | | 分子名称: | (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-[1-(iminomethyl)cyclopropyl]-1-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]carbonyl-pyrrolidine-2-carboxamide, CATHEPSIN L1, GLYCEROL | | 著者 | Banner, D.W, Benz, J.M, Haap, W. | | 登録日 | 2011-05-19 | | 公開日 | 2011-11-23 | | 最終更新日 | 2024-11-13 | | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | | 主引用文献 | Halogen Bonding at the Active Sites of Human Cathepsin L and Mek1 Kinase: Efficient Interactions in Different Environments.
Chemmedchem, 6, 2011
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4POT
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