6S1J
 
 | | Crystal Structure of DYRK1A with small molecule inhibitor | | 分子名称: | 1,2-ETHANEDIOL, 3-[2-[(3~{S})-3-fluoranylpyrrolidin-1-yl]pyrimidin-4-yl]pyrazolo[1,5-b]pyridazine, DIMETHYL SULFOXIDE, ... | | 著者 | Sorrell, F.J, Henderson, S.H, Redondo, C, Burgess-Brown, N.A, von Delft, F, Arrowsmith, C.H, Bountra, C, Edwards, A.M, Elkins, J.M. | | 登録日 | 2019-06-18 | | 公開日 | 2019-06-26 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.408 Å) | | 主引用文献 | Kinase Scaffold Repurposing in the Public Domain
To be published
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5MRD
 | | Human PDK1-PKCiota Kinase Chimera in Complex with Allosteric Compound PS267 Bound to the PIF-Pocket | | 分子名称: | 2,3-DIHYDROXY-1,4-DITHIOBUTANE, 3-phosphoinositide-dependent protein kinase 1, ADENOSINE-5'-TRIPHOSPHATE, ... | | 著者 | Arencibia, J.M, Froehner, W, Krupa, M, Pastor-Flores, D, Merker, P, Oellerich, T, Neimanis, S, Schmithals, C, Koeberle, V, Suess, E, Zeuzem, S, Stark, H, Piiper, A, Odadzic, D, Schulze, J.O, Biondi, R.M. | | 登録日 | 2016-12-22 | | 公開日 | 2017-01-18 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.41 Å) | | 主引用文献 | An Allosteric Inhibitor Scaffold Targeting the PIF-Pocket of Atypical Protein Kinase C Isoforms.
ACS Chem. Biol., 12, 2017
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5HNV
 | | Crystal structure of PpkA | | 分子名称: | ADENOSINE-5'-TRIPHOSPHATE, GLYCEROL, MAGNESIUM ION, ... | | 著者 | Li, P.P, Ran, T.T, Wang, W.W. | | 登録日 | 2016-01-19 | | 公開日 | 2017-01-25 | | 最終更新日 | 2024-03-20 | | 実験手法 | X-RAY DIFFRACTION (1.41 Å) | | 主引用文献 | Crystal structures of the kinase domain of PpkA, a key regulatory component of T6SS, reveal a general inhibitory mechanism.
Biochem.J., 475, 2018
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4RRV
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5M6V
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4GCJ
 | | CDK2 in complex with inhibitor RC-3-89 | | 分子名称: | 1,2-ETHANEDIOL, 4-{[4-amino-5-(2-nitrobenzoyl)-1,3-thiazol-2-yl]amino}benzenesulfonamide, Cyclin-dependent kinase 2 | | 著者 | Betzi, S, Alam, R, Han, H, Becker, A, Schonbrunn, E. | | 登録日 | 2012-07-30 | | 公開日 | 2012-10-31 | | 最終更新日 | 2023-09-13 | | 実験手法 | X-RAY DIFFRACTION (1.42 Å) | | 主引用文献 | Development of highly potent and selective diaminothiazole inhibitors of cyclin-dependent kinases.
J.Med.Chem., 56, 2013
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4NFN
 | | Human tau tubulin kinase 1 (TTBK1) complexed with 3-({5-[(4-amino-4-methylpiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl}amino)-5-bromophenol | | 分子名称: | 3-({5-[(4-amino-4-methylpiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl}amino)-5-bromophenol, SULFATE ION, Tau-tubulin kinase 1 | | 著者 | Sheriff, S. | | 登録日 | 2013-10-31 | | 公開日 | 2014-02-05 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (1.42 Å) | | 主引用文献 | The structure of human tau-tubulin kinase 1 both in the apo form and in complex with an inhibitor.
Acta Crystallogr F Struct Biol Commun, 70, 2014
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7A4Q
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6YQI
 | | Crystal structure of cAMP-dependent Protein Kinase (PKA) in complex with long-chain Fasudil-derivative N-[2-(propylamino)ethyl]isoquinoline-5-sulfonamide (soaked) | | 分子名称: | cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha, ~{N}-[2-(propylamino)ethyl]isoquinoline-5-sulfonamide | | 著者 | Oebbeke, M, Wienen-Schmidt, B, Heine, A, Klebe, G. | | 登録日 | 2020-04-17 | | 公開日 | 2020-10-14 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.42 Å) | | 主引用文献 | Two Methods, One Goal: Structural Differences between Cocrystallization and Crystal Soaking to Discover Ligand Binding Poses.
Chemmedchem, 16, 2021
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6FYR
 | | X-RAY STRUCTURE OF CLK3-KD(GP-[275-632], NON-PHOS.)/Cpd-2 AT 1.42A | | 分子名称: | 6-~{tert}-butyl-~{N}-[6-(1~{H}-pyrazol-4-yl)-1~{H}-imidazo[1,2-a]pyridin-2-yl]pyridine-3-carboxamide, Dual specificity protein kinase CLK3 | | 著者 | Kallen, J. | | 登録日 | 2018-03-12 | | 公開日 | 2018-07-18 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.42 Å) | | 主引用文献 | X-ray Structures and Feasibility Assessment of CLK2 Inhibitors for Phelan-McDermid Syndrome.
ChemMedChem, 13, 2018
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5LCQ
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7PIE
 | | Protein kinase A catalytic subunit in complex with PKI5-24 and EN068 | | 分子名称: | (4S)-2-METHYL-2,4-PENTANEDIOL, 2-azanyl-5-[3-[(2R)-morpholin-2-yl]phenyl]benzenecarbonitrile, cAMP-dependent protein kinase catalytic subunit alpha, ... | | 著者 | Glinca, S, Mueller, J.M, Ruf, M, Merkl, S. | | 登録日 | 2021-08-19 | | 公開日 | 2022-09-21 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (1.427 Å) | | 主引用文献 | Magnet for the Needle in Haystack: "Crystal Structure First" Fragment Hits Unlock Active Chemical Matter Using Targeted Exploration of Vast Chemical Spaces.
J.Med.Chem., 65, 2022
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6EIM
 | | Human STK10 bound to GW683134A | | 分子名称: | 1,2-ETHANEDIOL, Serine/threonine-protein kinase 10, ~{N}-[5-[4-[[2-fluoranyl-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1~{H}-benzimidazol-2-yl]furan-2-carboxamide | | 著者 | Sorrell, F.J, Berger, B.-T, Salah, E, von Delft, F, Bountra, C, Arrowsmith, C, Edwards, A.M, Knapp, S, Elkins, J.M. | | 登録日 | 2017-09-19 | | 公開日 | 2017-11-01 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.43 Å) | | 主引用文献 | Human STK10 bound to GW683134
To Be Published
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4AW0
 | | Human PDK1 Kinase Domain in Complex with Allosteric Compound PS182 Bound to the PIF-Pocket | | 分子名称: | 3-PHOSPHOINOSITIDE-DEPENDENT PROTEIN KINASE 1, ADENOSINE-5'-TRIPHOSPHATE, DIMETHYL SULFOXIDE, ... | | 著者 | Schulze, J.O, Busschots, K, Lopez-Garcia, L.A, Lammi, C, Stroba, A, Zeuzem, S, Piiper, A, Alzari, P.M, Neimanis, S, Arencibia, J.M, Engel, M, Biondi, R.M. | | 登録日 | 2012-05-30 | | 公開日 | 2012-10-03 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (1.43 Å) | | 主引用文献 | Substrate-Selective Inhibition of Protein Kinase Pdk1 by Small Compounds that Bind to the Pif-Pocket Allosteric Docking Site.
Chem.Biol., 19, 2012
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5LCP
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5N33
 | | cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 3-amino-5-(trifluoromethyl)-1H-pyridin-2-one | | 分子名称: | (4S)-2-METHYL-2,4-PENTANEDIOL, 3-azanyl-5-(trifluoromethyl)-1~{H}-pyridin-2-one, DIMETHYL SULFOXIDE, ... | | 著者 | Siefker, C, Heine, A, Klebe, G. | | 登録日 | 2017-02-08 | | 公開日 | 2018-02-28 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.434 Å) | | 主引用文献 | Fragment Binding to Kinase Hinge: If Charge Distribution and Local pK a Shifts Mislead Popular Bioisosterism Concepts.
Angew.Chem.Int.Ed.Engl., 2020
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5N1M
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5R97
 | | PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N13662a in complex with MAP kinase p38-alpha | | 分子名称: | 4-(piperidin-1-yl)-1,2,5-oxadiazol-3-amine, CHLORIDE ION, MAGNESIUM ION, ... | | 著者 | De Nicola, G.F, Nichols, C.E. | | 登録日 | 2020-03-04 | | 公開日 | 2020-07-22 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.438 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
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7ZY0
 | | Crystal structure of compound 7 bound to CK2alpha | | 分子名称: | 2-(5-bromanyl-1~{H}-indol-3-yl)ethanenitrile, ADENOSINE-5'-DIPHOSPHATE, Casein kinase II subunit alpha | | 著者 | Brear, P, Fusco, C, Atkinson, E, Rossmann, M, Francis, N, Iegre, J, Hyvonen, M, Spring, D. | | 登録日 | 2022-05-23 | | 公開日 | 2022-10-12 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (1.44 Å) | | 主引用文献 | A fragment-based approach leading to the discovery of inhibitors of CK2 alpha with a novel mechanism of action.
Rsc Med Chem, 13, 2022
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6YA6
 | | Minimal construct of Cdc7-Dbf4 bound to XL413 | | 分子名称: | 8-chloro-2-[(2S)-pyrrolidin-2-yl][1]benzofuro[3,2-d]pyrimidin-4(3H)-one, BORIC ACID, CHLORIDE ION, ... | | 著者 | Dick, S.D, Cherepanov, P. | | 登録日 | 2020-03-11 | | 公開日 | 2020-05-27 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.44 Å) | | 主引用文献 | Structural Basis for the Activation and Target Site Specificity of CDC7 Kinase.
Structure, 28, 2020
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6Y82
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3OT3
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5X1S
 | | PpkA-294 with Amppcp | | 分子名称: | GLYCEROL, PHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER, PpkA | | 著者 | Li, P.P, Ran, T.T, Xu, D.Q, Wang, W.W. | | 登録日 | 2017-01-26 | | 公開日 | 2018-01-31 | | 最終更新日 | 2024-03-20 | | 実験手法 | X-RAY DIFFRACTION (1.45 Å) | | 主引用文献 | Crystal structures of the kinase domain of PpkA, a key regulatory component of T6SS, reveal a general inhibitory mechanism.
Biochem.J., 475, 2018
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2FST
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6RCH
 | | Crystal structure of Casein kinase I isoform delta (CK1 delta) complexed with SR4133 inhibitor | | 分子名称: | 1,2-ETHANEDIOL, Casein kinase I isoform delta, SODIUM ION, ... | | 著者 | Chaikuad, A, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Roush, W.R, Knapp, S, Structural Genomics Consortium (SGC) | | 登録日 | 2019-04-11 | | 公開日 | 2020-03-25 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.45 Å) | | 主引用文献 | Crystal structure of Casein kinase I isoform delta (CK1 delta) complexed with SR4133 inhibitor
To Be Published
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