3EHE
 
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6FW3
 | | Crystal structure of human phosphodiesterase 4D2 catalytic domain with inhibitor NPD-007 | | 分子名称: | 1,2-ETHANEDIOL, 1-(2-{4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-1,2,4a,5,8,8a-hexahydrophthalazin-2-yl]piperidin-1-yl}-2-oxoethyl)pyrrolidine-2,5-dione, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | 著者 | Singh, A.K, Brown, D.G. | | 登録日 | 2018-03-05 | | 公開日 | 2019-03-20 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.78 Å) | | 主引用文献 | hPDE4D2 structure with inhibitor NPD-007
To be published
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4JV6
 | | The crystal structure of PDE6D in complex to inhibitor-1 | | 分子名称: | 1-benzyl-2-phenyl-1H-benzimidazole, Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta | | 著者 | Gunther, Z, Papke, B, Ismail, S, Vartak, N, Chandra, A, Hoffmann, M, Hahn, S, Triola, G, Wittinghofer, A, Bastiaens, P, Waldmann, H. | | 登録日 | 2013-03-25 | | 公開日 | 2013-05-22 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (1.87 Å) | | 主引用文献 | Small molecule inhibition of the KRAS PDEd interaction impairs oncogenic KRAS signalling
Nature, 497, 2013
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5CEQ
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7G0V
 | | Crystal Structure of human FABP4 in complex with rac-(1R,2S)-2-[[3-(trifluoromethyl)phenoxy]methyl]cyclohexane-1-carboxylic acid, i.e. SMILES C1CC[C@H]([C@H](C1)C(=O)O)COc1cc(ccc1)C(F)(F)F with IC50=1.26466 microM | | 分子名称: | (1S,2R)-2-{[3-(trifluoromethyl)phenoxy]methyl}cyclohexane-1-carboxylic acid, DIMETHYL SULFOXIDE, FORMIC ACID, ... | | 著者 | Ehler, A, Benz, J, Obst, U, Buettelmann, B, Rudolph, M.G. | | 登録日 | 2023-04-27 | | 公開日 | 2023-06-14 | | 最終更新日 | 2025-08-13 | | 実験手法 | X-RAY DIFFRACTION (1.06 Å) | | 主引用文献 | A high-resolution data set of fatty acid-binding protein structures. III. Unexpectedly high occurrence of wrong ligands.
Acta Crystallogr D Struct Biol, 81, 2025
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5COR
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2VVN
 | | BtGH84 in complex with NH-Butylthiazoline | | 分子名称: | (3AR,5R,6S,7R,7AR)-2-(ETHYLAMINO)-5-(HYDROXYMETHYL)-5,6,7,7A-TETRAHYDRO-3AH-PYRANO[3,2-D][1,3]THIAZOLE-6,7-DIOL, AMMONIUM ION, GLYCEROL, ... | | 著者 | He, Y, Davies, G.J. | | 登録日 | 2008-06-10 | | 公開日 | 2008-07-01 | | 最終更新日 | 2023-12-13 | | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | | 主引用文献 | A Potent Mechanism-Inspired O-Glcnacase Inhibitor that Blocks Phosphorylation of Tau in Vivo.
Nat.Chem.Biol., 4, 2008
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7G0U
 | | Crystal Structure of human FABP4 in complex with 5-[(3-chlorophenyl)methyl]-6-hydroxy-1-methyl-4-morpholin-4-ylpyrimidin-2-one, i.e. SMILES N1=C(C(=C(N(C1=O)C)O)Cc1cc(Cl)ccc1)N1CCOCC1 with IC50=1.5 microM | | 分子名称: | 5-[(3-chlorophenyl)methyl]-6-hydroxy-1-methyl-4-(morpholin-4-yl)pyrimidin-2(1H)-one, FORMIC ACID, Fatty acid-binding protein, ... | | 著者 | Ehler, A, Benz, J, Obst, U, Brunner, M, Rudolph, M.G. | | 登録日 | 2023-04-27 | | 公開日 | 2023-06-14 | | 最終更新日 | 2025-08-13 | | 実験手法 | X-RAY DIFFRACTION (1.12 Å) | | 主引用文献 | A high-resolution data set of fatty acid-binding protein structures. III. Unexpectedly high occurrence of wrong ligands.
Acta Crystallogr D Struct Biol, 81, 2025
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6B5Z
 | | IMPase (AF2372) with 25 mM Asp | | 分子名称: | 1,2,3,4,5,6-HEXAHYDROXY-CYCLOHEXANE, ASPARTIC ACID, Fructose-1,6-bisphosphatase/inositol-1-monophosphatase, ... | | 著者 | Goldstein, R.I, Roberts, M. | | 登録日 | 2017-10-01 | | 公開日 | 2018-10-03 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | Osmolyte binding capacity of a dual action IMPase/FBPase (AF2372)
To Be Published
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1SI0
 | | Crystal Structure of Mannheimia haemolytica Ferric iron-Binding Protein A in a closed conformation | | 分子名称: | 1,2-ETHANEDIOL, CARBONATE ION, FE (III) ION, ... | | 著者 | Shouldice, S.R, Skene, R.J, Dougan, D.R, Snell, G, McRee, D.E, Schryvers, A.B, Tari, L.W. | | 登録日 | 2004-02-26 | | 公開日 | 2004-06-08 | | 最終更新日 | 2024-10-30 | | 実験手法 | X-RAY DIFFRACTION (1.35 Å) | | 主引用文献 | Structural basis for iron binding and release by a novel class of periplasmic iron-binding proteins found in gram-negative pathogens.
J.Bacteriol., 186, 2004
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3EFW
 | | Structure of AuroraA with pyridyl-pyrimidine urea inhibitor | | 分子名称: | 1-[3-methyl-4-({3-[2-(methylamino)pyrimidin-4-yl]pyridin-2-yl}oxy)phenyl]-3-[3-(trifluoromethyl)phenyl]urea, SULFATE ION, Serine/threonine-protein kinase 6 | | 著者 | Bellon, S.F, Cee, V, Hughes, P, Geuns-Meyer, S, Whittington, D. | | 登録日 | 2008-09-10 | | 公開日 | 2008-12-23 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (2.29 Å) | | 主引用文献 | Pyridyl-pyrimidine benzimidazole derivatives as potent, selective, and orally bioavailable inhibitors of Tie-2 kinase.
Bioorg.Med.Chem.Lett., 19, 2009
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6ECK
 | | Pyruvate Kinase Isoform L-type with phosphorylated Ser113 (pS113) in complex with FBP | | 分子名称: | 1,2-ETHANEDIOL, 1,6-di-O-phosphono-beta-D-fructofuranose, CITRATE ANION, ... | | 著者 | Padyana, A, Tong, S. | | 登録日 | 2018-08-08 | | 公開日 | 2019-12-04 | | 最終更新日 | 2024-10-23 | | 実験手法 | X-RAY DIFFRACTION (2.36 Å) | | 主引用文献 | Distinct Hepatic PKA and CDK Signaling Pathways Control Activity-Independent Pyruvate Kinase Phosphorylation and Hepatic Glucose Production.
Cell Rep, 29, 2019
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5FLC
 | | Architecture of human mTOR Complex 1 - 5.9 Angstrom reconstruction | | 分子名称: | FKBP, RAPAMYCIN IMMUNOSUPPRESSANT DRUG, REGULATORY-ASSOCIATED PROTEIN OF MTOR, ... | | 著者 | Aylett, C.H.S, Sauer, E, Imseng, S, Boehringer, D, Hall, M.N, Ban, N, Maier, T. | | 登録日 | 2015-10-23 | | 公開日 | 2015-12-30 | | 最終更新日 | 2024-05-08 | | 実験手法 | ELECTRON MICROSCOPY (5.9 Å) | | 主引用文献 | Architecture of Human Mtor Complex 1
Science, 351, 2016
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7G1C
 | | Crystal Structure of human FABP4 in complex with rac-(1R,2S)-2-[(3-methylphenoxy)methyl]cyclohexane-1-carboxylic acid, i.e. SMILES C1CC[C@H]([C@H](C1)C(=O)O)COc1cc(ccc1)C with IC50=1.28108 microM | | 分子名称: | (1S,2R)-2-[(3-methylphenoxy)methyl]cyclohexane-1-carboxylic acid, DIMETHYL SULFOXIDE, FORMIC ACID, ... | | 著者 | Ehler, A, Benz, J, Obst, U, Buettelmann, B, Rudolph, M.G. | | 登録日 | 2023-04-27 | | 公開日 | 2023-06-14 | | 最終更新日 | 2025-08-13 | | 実験手法 | X-RAY DIFFRACTION (1.08 Å) | | 主引用文献 | A high-resolution data set of fatty acid-binding protein structures. III. Unexpectedly high occurrence of wrong ligands.
Acta Crystallogr D Struct Biol, 81, 2025
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7FYF
 | | Crystal Structure of human FABP4 in complex with 4-(4-fluorophenyl)-2-piperidin-1-yl-3-(1H-tetrazol-5-yl)-7,8-dihydro-5H-pyrano[4,3-b]pyridine, i.e. SMILES c1(ccc(cc1)F)c1c(c(N2CCCCC2)nc2c1COCC2)C1=NN=NN1 with IC50=0.42193 microM | | 分子名称: | (3M)-4-(4-fluorophenyl)-2-(piperidin-1-yl)-3-(1H-tetrazol-5-yl)-7,8-dihydro-5H-pyrano[4,3-b]pyridine, 1,2-ETHANEDIOL, FORMIC ACID, ... | | 著者 | Ehler, A, Benz, J, Obst, U, Obst-Sander, U, Rudolph, M.G. | | 登録日 | 2023-04-27 | | 公開日 | 2023-06-14 | | 最終更新日 | 2025-08-13 | | 実験手法 | X-RAY DIFFRACTION (1.02 Å) | | 主引用文献 | A high-resolution data set of fatty acid-binding protein structures. III. Unexpectedly high occurrence of wrong ligands.
Acta Crystallogr D Struct Biol, 81, 2025
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3TH8
 | | Structure of E. coli undecaprenyl diphosphate synthase complexed with BPH-1063 | | 分子名称: | (2Z)-4-({3-[3-(hexyloxy)phenyl]propyl}amino)-2-hydroxy-4-oxobut-2-enoic acid, Undecaprenyl pyrophosphate synthase | | 著者 | Cao, R, Zhu, W, Zhang, Y, Oldfield, E. | | 登録日 | 2011-08-18 | | 公開日 | 2012-07-04 | | 最終更新日 | 2023-09-13 | | 実験手法 | X-RAY DIFFRACTION (2.114 Å) | | 主引用文献 | HIV-1 Integrase Inhibitor-Inspired Antibacterials Targeting Isoprenoid Biosynthesis.
ACS Med Chem Lett, 3, 2012
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5A7I
 | | Crystal structure of INPP5B in complex with biphenyl 3,3',4,4',5,5'- hexakisphosphate | | 分子名称: | Biphenyl 3,3',4,4',5,5'-hexakisphosphate, CHLORIDE ION, GLYCEROL, ... | | 著者 | Tresaugues, L, Mills, S.J, Silvander, C, Cozier, G, Potter, B.V.L, Norldund, P. | | 登録日 | 2015-07-06 | | 公開日 | 2016-04-13 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (2.89 Å) | | 主引用文献 | Crystal Structures of Type-II Inositol Polyphosphate 5-Phosphatase Inpp5B with Synthetic Inositol Polyphosphate Surrogates Reveal New Mechanistic Insights for the Inositol 5-Phosphatase Family.
Biochemistry, 55, 2016
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1MC3
 | | CRYSTAL STRUCTURE OF RFFH | | 分子名称: | GLUCOSE-1-PHOSPHATE THYMIDYLYLTRANSFERASE, MAGNESIUM ION, THYMIDINE-5'-TRIPHOSPHATE | | 著者 | Sivaraman, J, Sauve, V, Matte, A, Cygler, M, Montreal-Kingston Bacterial Structural Genomics Initiative (BSGI) | | 登録日 | 2002-08-05 | | 公開日 | 2002-11-20 | | 最終更新日 | 2024-10-30 | | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | | 主引用文献 | Crystal Structure of Escherichia coli Glucose-1-Phosphate Thymidylyltransferase (RffH) Complexed with dTTP and Mg2+
J.BIOL.CHEM., 277, 2002
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5TBI
 | | Crystal structure of mouse CARM1 in complex with inhibitor LH1427 | | 分子名称: | 1,2-ETHANEDIOL, 3,6,9,12,15,18,21-HEPTAOXATRICOSANE-1,23-DIOL, 4-[2-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylamino]ethylamino]-1-(methoxymethyl)pyrimidin-2-one, ... | | 著者 | Cura, V, Marechal, N, Troffer-Charlier, N, Halby, L, Arimondo, P, Bonnefond, L, Cavarelli, J. | | 登録日 | 2016-09-12 | | 公開日 | 2017-09-20 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (2.294 Å) | | 主引用文献 | Hijacking DNA methyltransferase transition state analogues to produce chemical scaffolds for PRMT inhibitors.
Philos.Trans.R.Soc.Lond.B Biol.Sci., 373, 2018
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1AMB
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5TNB
 | | Crystal Structure of the ER-alpha Ligand-binding Domain (L372S,L536S) in Complex with the OBHS-BSC, 4-bromophenyl (1R,2R,4S)-6-(4-(2-(dimethylamino)ethoxy)phenyl)-5-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate | | 分子名称: | 4-bromophenyl (1S,2R,4S)-6-{4-[2-(dimethylamino)ethoxy]phenyl}-5-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate, Estrogen receptor | | 著者 | Nwachukwu, J.C, Sharma, N, Carlson, K.E, Srinivasan, S, Sharma, A, Katzenellenbogen, J.A, Nettles, K.W. | | 登録日 | 2016-10-13 | | 公開日 | 2017-02-15 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (2.08 Å) | | 主引用文献 | Exploring the Structural Compliancy versus Specificity of the Estrogen Receptor Using Isomeric Three-Dimensional Ligands.
ACS Chem. Biol., 12, 2017
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4A35
 | | Crystal structure of human Mitochondrial enolase superfamily member 1 (ENOSF1) | | 分子名称: | 1,2-ETHANEDIOL, MAGNESIUM ION, MITOCHONDRIAL ENOLASE SUPERFAMILY MEMBER 1 | | 著者 | Muniz, J.R.C, Froese, D.S, Krojer, T, Vollmar, M, Canning, P, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Weigelt, J, Bountra, C, Oppermann, U, Yue, W.W. | | 登録日 | 2011-09-30 | | 公開日 | 2011-10-12 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (1.74 Å) | | 主引用文献 | Enzymatic and structural characterization of rTS gamma provides insights into the function of rTS beta.
Biochemistry, 53, 2014
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4DT3
 | | Crystal structure of zinc-charged lysozyme | | 分子名称: | 1,2-ETHANEDIOL, CHLORIDE ION, Lysozyme C, ... | | 著者 | An, Y.J, Jeong, C.S, Cha, S.S. | | 登録日 | 2012-02-20 | | 公開日 | 2012-09-12 | | 最終更新日 | 2024-10-30 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Experimental phasing using zinc anomalous scattering
Acta Crystallogr.,Sect.D, 68, 2012
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4J3L
 | | Tankyrase 2 in complex with 3-chloro-N-(2-methoxyethyl)-4-(4-methyl-2-oxo-1,2-dihydroquinolin-7-yl)benzamide | | 分子名称: | 3-chloro-N-(2-methoxyethyl)-4-(4-methyl-2-oxo-1,2-dihydroquinolin-7-yl)benzamide, SULFATE ION, Tankyrase-2, ... | | 著者 | Jansson, A.E, Larsson, E.A, Nordlund, P.L. | | 登録日 | 2013-02-05 | | 公開日 | 2013-06-26 | | 最終更新日 | 2023-11-08 | | 実験手法 | X-RAY DIFFRACTION (2.09 Å) | | 主引用文献 | Fragment-based ligand design of novel potent inhibitors of tankyrases.
J.Med.Chem., 56, 2013
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7JJH
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