6Y9S
| Crystal structure of GSK-3b in complex with the imidazo[1,5-a]pyridine-3-carboxamide inhibitor 16 | 分子名称: | ACETATE ION, Glycogen synthase kinase-3 beta, ~{N}-(oxan-4-ylmethyl)-6-(5-propan-2-yloxypyridin-3-yl)imidazo[1,5-a]pyridine-3-carboxamide | 著者 | Krapp, S, Griessner, A, Blaesse, M, Buonfiglio, R, Ombrato, R. | 登録日 | 2020-03-10 | 公開日 | 2020-05-20 | 実験手法 | X-RAY DIFFRACTION (2.03 Å) | 主引用文献 | Discovery of Novel Imidazopyridine GSK-3 beta Inhibitors Supported by Computational Approaches. Molecules, 25, 2020
|
|
5XGG
| |
5XW9
| Crystal Structure of Porcine pancreatic trypsin with tripeptide inhibitor, PRY, at pH 7 | 分子名称: | Acetylated-Pro-Arg-Tyr Inhibitor, CALCIUM ION, Trypsin | 著者 | Saikhedkar, N.S, Bhoite, A.S, Giri, A.P, Kulkarni, K.A. | 登録日 | 2017-06-29 | 公開日 | 2018-03-28 | 最終更新日 | 2023-11-22 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Tripeptides derived from reactive centre loop of potato type II protease inhibitors preferentially inhibit midgut proteases of Helicoverpa armigera. Insect Biochem. Mol. Biol., 95, 2018
|
|
6Y2O
| Crystal structure of the cAMP-dependent protein kinase A cocrystallized with 1,7-Naphthyridin-8-amine and PKI (5-24) | 分子名称: | 1,7-naphthyridin-8-amine, DIMETHYL SULFOXIDE, cAMP-dependent protein kinase catalytic subunit alpha, ... | 著者 | Oebbeke, M, Heine, A, Klebe, G. | 登録日 | 2020-02-17 | 公開日 | 2020-09-30 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (2.01 Å) | 主引用文献 | Fragment based drug design - Small chemical changes of fragments effecting big changes in binding To Be Published
|
|
6P0P
| Human beta-tryptase co-crystal structure with 5-{4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl}-2-(3'-{4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl}-[1,1'-biphenyl]-3-yl)-2-hydroxy-2H-1,3,2-benzodioxaborol-2-uide | 分子名称: | (3'-{4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl}[1,1'-biphenyl]-3-yl){4-[3-(aminomethyl)phenyl]piperidin-1-yl}[3,4-di(hydroxy-kappaO)phenyl]methanonato(2-)hydroxyborate(1-), 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, SULFATE ION, ... | 著者 | Giardina, S.F, Pingle, M.R, Werner, D.S, Feinberg, P.B, Foreman, K.W, Bergstrom, D.E, Arnold, L.D, Barany, F. | 登録日 | 2019-05-17 | 公開日 | 2020-03-25 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (2.55 Å) | 主引用文献 | Novel, Self-Assembling Dimeric Inhibitors of Human beta Tryptase. J.Med.Chem., 63, 2020
|
|
5XX5
| A BPTI-[5,55] variant with C14GA38I mutations | 分子名称: | Pancreatic trypsin inhibitor, SULFATE ION | 著者 | Islam, M.M. | 登録日 | 2017-07-01 | 公開日 | 2018-07-04 | 最終更新日 | 2023-11-22 | 実験手法 | X-RAY DIFFRACTION (1.38 Å) | 主引用文献 | Hydrophobic surface residues can stabilize a protein through improved water-protein interactions. Febs J., 2019
|
|
5XJN
| cytochrome P450 CREJ in complex with (4-ethylphenyl) dihydrogen phosphate | 分子名称: | (4-ethylphenyl) dihydrogen phosphate, Cytochrome P450, PROTOPORPHYRIN IX CONTAINING FE | 著者 | Dong, S, Du, L, Li, S, Feng, Y. | 登録日 | 2017-05-03 | 公開日 | 2017-07-12 | 最終更新日 | 2023-11-22 | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | 主引用文献 | Selective oxidation of aliphatic C-H bonds in alkylphenols by a chemomimetic biocatalytic system Proc. Natl. Acad. Sci. U.S.A., 114, 2017
|
|
6Y5S
| Crystal structure of savinase at cryogenic conditions | 分子名称: | CALCIUM ION, SODIUM ION, Subtilisin Savinase | 著者 | Wu, S, Moroz, O, Turkenburg, J, Nielsen, J.E, Wilson, K.S, Teilum, K. | 登録日 | 2020-02-25 | 公開日 | 2020-06-17 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (0.95 Å) | 主引用文献 | Conformational heterogeneity of Savinase from NMR, HDX-MS and X-ray diffraction analysis. Peerj, 8, 2020
|
|
5X2S
| |
5XR7
| |
6YJX
| Structure of Hen egg-white lysozyme crystallized with PAS polypeptide | 分子名称: | 1,2-ETHANEDIOL, ACETATE ION, CHLORIDE ION, ... | 著者 | Schiefner, A, Skerra, A. | 登録日 | 2020-04-05 | 公開日 | 2020-07-22 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.2 Å) | 主引用文献 | Proline/alanine-rich sequence (PAS) polypeptides as an alternative to PEG precipitants for protein crystallization. Acta Crystallogr.,Sect.F, 76, 2020
|
|
5XRF
| Crystal structure of Da-36, a thrombin-like enzyme from Deinagkistrodon acutus | 分子名称: | DI(HYDROXYETHYL)ETHER, Snake venom serine protease Da-36, alpha-D-mannopyranose-(1-6)-beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | 著者 | Lin, C.-C, Wu, W.-G, Fan, Q, Tian, J, Zhang, Z, Zheng, Y. | 登録日 | 2017-06-08 | 公開日 | 2018-06-13 | 最終更新日 | 2023-11-22 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | Crystal structure of Da-36, a thrombin-like enzyme from Deinagkistrodon acutus To Be Published
|
|
5X7E
| Crystal structure of vitamin D hydroxylase cytochrome P450 105A1 (R84A mutant) in complex with 1,25-dihydroxyvitamin D2 | 分子名称: | (1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5S)-5,6-dimethyl-6-oxidanyl-hept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydr o-1H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol, PROTOPORPHYRIN IX CONTAINING FE, Vitamin D3 dihydroxylase | 著者 | Hayashi, K, Yasuda, K, Shiro, Y, Sugimoto, H, Sakaki, T. | 登録日 | 2017-02-25 | 公開日 | 2017-05-10 | 最終更新日 | 2023-11-22 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Production of an active form of vitamin D2 by genetically engineered CYP105A1 Biochem. Biophys. Res. Commun., 486, 2017
|
|
6Y4X
| Crystal structure of p38 in complex with SR72 | 分子名称: | 1,2-ETHANEDIOL, 5-azanyl-~{N}-[[4-[[(2~{S})-1-[2-(4-chlorophenyl)ethylamino]-4-cyclohexyl-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide, Mitogen-activated protein kinase 14 | 著者 | Chaikuad, A, Roehm, S, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | 登録日 | 2020-02-23 | 公開日 | 2020-03-04 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | 主引用文献 | Selective targeting of the alpha C and DFG-out pocket in p38 MAPK. Eur.J.Med.Chem., 208, 2020
|
|
6Y7Y
| Fragments KCL_771 and KCL_802 in complex with MAP kinase p38-alpha | 分子名称: | (2-azanyl-2-adamantyl)methanol, 4-(4-FLUOROPHENYL)-1-(4-PIPERIDINYL)-5-(2-AMINO-4-PYRIMIDINYL)-IMIDAZOLE, 6-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]pyridine-3-sulfonamide, ... | 著者 | De Nicola, G.F, Nichols, C.E. | 登録日 | 2020-03-02 | 公開日 | 2020-03-11 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.51 Å) | 主引用文献 | Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem., 63, 2020
|
|
6P2U
| |
6P5S
| HIPK2 kinase domain bound to CX-4945 | 分子名称: | 5-[(3-chlorophenyl)amino]benzo[c][2,6]naphthyridine-8-carboxylic acid, Homeodomain-interacting protein kinase 2 | 著者 | Agnew, C, Liu, L, Jura, N. | 登録日 | 2019-05-30 | 公開日 | 2019-07-31 | 最終更新日 | 2019-09-25 | 実験手法 | X-RAY DIFFRACTION (2.194 Å) | 主引用文献 | The crystal structure of the protein kinase HIPK2 reveals a unique architecture of its CMGC-insert region. J.Biol.Chem., 294, 2019
|
|
6YG1
| Crystal structure of MKK7 (MAP2K7) in an active state, allosterically triggered by the N-terminal helix | 分子名称: | 1,2-ETHANEDIOL, Dual specificity mitogen-activated protein kinase kinase 7, SODIUM ION | 著者 | Chaikuad, A, Knapp, S, Structural Genomics Consortium (SGC), Scottish Structural Proteomics Facility (SSPF) | 登録日 | 2020-03-27 | 公開日 | 2020-08-12 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (2.22 Å) | 主引用文献 | Catalytic Domain Plasticity of MKK7 Reveals Structural Mechanisms of Allosteric Activation and Diverse Targeting Opportunities. Cell Chem Biol, 27, 2020
|
|
6P0K
| Crystal structure of GDP-bound human RalA in a covalent complex with aryl sulfonyl fluoride compounds. | 分子名称: | 4-[(6-chloropyridin-2-yl)sulfamoyl]benzene-1-sulfonic acid, CALCIUM ION, CHLORIDE ION, ... | 著者 | Bum-Erdene, K, Gonzalez-Gutierrez, G, Liu, D, Ghozayel, M.K, Xu, D, Meroueh, S.O. | 登録日 | 2019-05-17 | 公開日 | 2020-03-04 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (1.49 Å) | 主引用文献 | Small-molecule covalent bond formation at tyrosine creates a binding site and inhibits activation of Ral GTPases. Proc.Natl.Acad.Sci.USA, 117, 2020
|
|
6P0O
| Crystal structure of GDP-bound human RalA | 分子名称: | CALCIUM ION, GUANOSINE-5'-DIPHOSPHATE, Ras-related protein Ral-A | 著者 | Bum-Erdene, K, Gonzalez-Gutierrez, G, Liu, D, Ghozayel, M.K, Xu, D, Meroueh, S.O. | 登録日 | 2019-05-17 | 公開日 | 2020-03-04 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (1.54 Å) | 主引用文献 | Small-molecule covalent bond formation at tyrosine creates a binding site and inhibits activation of Ral GTPases. Proc.Natl.Acad.Sci.USA, 117, 2020
|
|
6YIX
| |
6YJC
| Crystal structure of p38alpha in complex with SR154 | 分子名称: | 1,2-ETHANEDIOL, 5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-oxidanylidene-1-piperazin-1-yl-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide, Mitogen-activated protein kinase 14 | 著者 | Joerger, A.C, Schroeder, M, Roehm, S, Knapp, S, Structural Genomics Consortium (SGC) | 登録日 | 2020-04-02 | 公開日 | 2020-07-15 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.74100935 Å) | 主引用文献 | Selective targeting of the alpha C and DFG-out pocket in p38 MAPK. Eur.J.Med.Chem., 208, 2020
|
|
6YIV
| |
6P57
| Crystal Structure of the Beta Subunit of Luteinizing Hormone | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-6)-beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[beta-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, Lutropin subunit beta, alpha-D-mannopyranose, ... | 著者 | McPherson, A. | 登録日 | 2019-05-29 | 公開日 | 2019-12-11 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (3.16 Å) | 主引用文献 | The Crystal Structure of the Beta Subunit of Luteinizing Hormone and a Model for the Intact Hormone Curr Res Struct Biol, 2019
|
|
6YL6
| Cdk2(F80C) | 分子名称: | Cyclin-dependent kinase 2 | 著者 | Craven, G, Morgan, R.M.L, Mann, D.J. | 登録日 | 2020-04-06 | 公開日 | 2020-07-22 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | 主引用文献 | Multiparameter Kinetic Analysis for Covalent Fragment Optimization by Using Quantitative Irreversible Tethering (qIT). Chembiochem, 21, 2020
|
|