5M75
 
 | |
7BAQ
 | |
5OYF
 | | The crystal structure of CK2alpha in complex with compound 31 | | Descriptor: | 2-(1~{H}-benzimidazol-2-yl)-~{N}-[[4-(2-ethylphenyl)-3-methyl-phenyl]methyl]ethanamine, ACETATE ION, Casein kinase II subunit alpha | | Authors: | Brear, P, De Fusco, C, Iegre, J, Yoshida, M, Mitchell, S, Rossmann, M, Carro, L, Sore, H, Hyvonen, M, Spring, D. | | Deposit date: | 2017-09-08 | | Release date: | 2018-02-28 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.54 Å) | | Cite: | Second-generation CK2 alpha inhibitors targeting the alpha D pocket.
Chem Sci, 9, 2018
|
|
6RFE
 | | Human protein kinase CK2 alpha in complex with 2-cyano-2-propenamide compound 4 | | Descriptor: | (~{E})-~{N}-(5-bromanyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-(3-methoxy-4-oxidanyl-phenyl)prop-2-enamide, 1,2-ETHANEDIOL, Casein kinase II subunit alpha, ... | | Authors: | Dalle Vedove, A, Zanforlin, E, Ribaudo, G, Zagotto, G, Battistutta, R, Lolli, G. | | Deposit date: | 2019-04-13 | | Release date: | 2020-04-08 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.54 Å) | | Cite: | A novel class of selective CK2 inhibitors targeting its open hinge conformation.
Eur.J.Med.Chem., 195, 2020
|
|
6Y81
 | | Fragment KCL_1088 in complex with MAP kinase p38-alpha | | Descriptor: | (3~{R})-~{N}-[(2-azanyl-2-adamantyl)methyl]-3-[[6-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]pyridin-3-yl]sulfonylamino]-3-phenyl-propanamide, 1,2-ETHANEDIOL, 4-(4-FLUOROPHENYL)-1-(4-PIPERIDINYL)-5-(2-AMINO-4-PYRIMIDINYL)-IMIDAZOLE, ... | | Authors: | De Nicola, G.F, Nichols, C.E. | | Deposit date: | 2020-03-03 | | Release date: | 2020-03-11 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.54 Å) | | Cite: | 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
|
|
6SOT
 | | Fragment N11290a in complex with MAP kinase p38-alpha | | Descriptor: | 1,2-ETHANEDIOL, 1-(4-methylphenyl)pyrrolidine-2,5-dione, CHLORIDE ION, ... | | Authors: | Nichols, C.E, De Nicola, G.F. | | Deposit date: | 2019-08-29 | | Release date: | 2019-10-02 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.54 Å) | | Cite: | 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
|
|
5RA5
 | |
4QMU
 | | MST3 IN COMPLEX WITH JNJ-7706621, 4-({5-AMINO-1-[(2,6-DIFLUOROPHENYL)CARBONYL]-1H-1,2,4-TRIAZOL-3-YL}AMINO)BENZENESULFONAMIDE | | Descriptor: | 4-({5-amino-1-[(2,6-difluorophenyl)carbonyl]-1H-1,2,4-triazol-3-yl}amino)benzenesulfonamide, DIMETHYL SULFOXIDE, MAGNESIUM ION, ... | | Authors: | Olesen, S.H, Watts, C, Zhu, J.-Y, Schonbrunn, E. | | Deposit date: | 2014-06-16 | | Release date: | 2015-07-01 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.546 Å) | | Cite: | Discovery of Diverse Small-Molecule Inhibitors of Mammalian Sterile20-like Kinase 3 (MST3).
Chemmedchem, 11, 2016
|
|
8C12
 | | Identification of an intermediate activation state of PAK5 reveals a novel mechanism of kinase inhibition. | | Descriptor: | PAK5-Af17, Serine/threonine-protein kinase PAK 5 | | Authors: | Martin, H.L, Turner, A.L, Trinh, C.H, Bayliss, R.W, Tomlinson, D.C. | | Deposit date: | 2022-12-19 | | Release date: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.549 Å) | | Cite: | Affimer-mediated locking of p21-activated kinase 5 in an intermediate activation state results in kinase inhibition.
Cell Rep, 42, 2023
|
|
2R3G
 | | Crystal Structure of Cyclin-Dependent Kinase 2 with inhibitor | | Descriptor: | 6-(2-fluorophenyl)-N-(pyridin-3-ylmethyl)imidazo[1,2-a]pyrazin-8-amine, Cell division protein kinase 2 | | Authors: | Fischmann, T.O, Hruza, A.W, Madison, V.M, Duca, J.S. | | Deposit date: | 2007-08-29 | | Release date: | 2008-01-22 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Structure-guided discovery of cyclin-dependent kinase inhibitors.
Biopolymers, 89, 2008
|
|
6HOQ
 | | Human protein kinase CK2 alpha in complex with ferulic acid | | Descriptor: | 1,2-ETHANEDIOL, 3-(4-HYDROXY-3-METHOXYPHENYL)-2-PROPENOIC ACID, Casein kinase II subunit alpha, ... | | Authors: | Battistutta, R, Lolli, G. | | Deposit date: | 2018-09-18 | | Release date: | 2019-10-02 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Biochemical and cellular mechanism of protein kinase CK2 inhibition by deceptive curcumin.
Febs J., 287, 2020
|
|
5X1T
 | | PpkA-294 | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, PpkA-294 | | Authors: | Li, P.P, Ran, T.T, Xu, D.Q, Wang, W.W. | | Deposit date: | 2017-01-26 | | Release date: | 2018-01-31 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Crystal structures of the kinase domain of PpkA, a key regulatory component of T6SS, reveal a general inhibitory mechanism.
Biochem.J., 475, 2018
|
|
5OS8
 | | The crystal structure of CK2alpha in complex with compound 11 | | Descriptor: | ACETATE ION, ADENOSINE-5'-TRIPHOSPHATE, Casein kinase II subunit alpha, ... | | Authors: | Brear, P, De Fusco, C, Iegre, J, Yoshida, M, Mitchell, S, Rossmann, M, Carro, L, Sore, H, Hyvonen, M, Spring, D. | | Deposit date: | 2017-08-17 | | Release date: | 2018-02-28 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Second-generation CK2 alpha inhibitors targeting the alpha D pocket.
Chem Sci, 9, 2018
|
|
8UV0
 | |
4RQK
 | |
5OPB
 | | Structure of CHK1 10-pt. mutant complex with indazole LRRK2 inhibitor | | Descriptor: | (2~{R},6~{S})-2,6-dimethyl-4-[6-[5-(1-methylcyclopropyl)oxy-1~{H}-indazol-3-yl]pyrimidin-4-yl]morpholine, CHLORIDE ION, Serine/threonine-protein kinase Chk1 | | Authors: | Dokurno, P, Williamson, D.S, Acheson-Dossang, P, Chen, I, Murray, J.B, Shaw, T, Surgenor, A.E. | | Deposit date: | 2017-08-09 | | Release date: | 2017-10-25 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Design of Leucine-Rich Repeat Kinase 2 (LRRK2) Inhibitors Using a Crystallographic Surrogate Derived from Checkpoint Kinase 1 (CHK1).
J. Med. Chem., 60, 2017
|
|
5OPU
 | | Structure of CHK1 10-pt. mutant complex with pyrrolopyridine LRRK2 inhibitor | | Descriptor: | 6-azanyl-4-(3-methylphenyl)-1~{H}-pyrrolo[2,3-b]pyridine-3-carbonitrile, CHLORIDE ION, Serine/threonine-protein kinase Chk1 | | Authors: | Dokurno, P, Williamson, D.S, Acheson-Dossang, P, Chen, I, Murray, J.B, Shaw, T, Surgenor, A.E. | | Deposit date: | 2017-08-10 | | Release date: | 2017-10-25 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Design of Leucine-Rich Repeat Kinase 2 (LRRK2) Inhibitors Using a Crystallographic Surrogate Derived from Checkpoint Kinase 1 (CHK1).
J. Med. Chem., 60, 2017
|
|
4FKS
 | | Crystal structure of the cdk2 in complex with oxindole inhibitor | | Descriptor: | Cyclin-dependent kinase 2, N-[(4-{[(Z)-(7-oxo-6,7-dihydro-8H-[1,3]thiazolo[5,4-e]indol-8-ylidene)methyl]amino}phenyl)sulfonyl]acetamide | | Authors: | Kang, Y.N, Stuckey, J.A. | | Deposit date: | 2012-06-13 | | Release date: | 2013-05-08 | | Last modified: | 2013-05-22 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Crystal structure of the cdk2 in complex with oxindole inhibitor
To be Published
|
|
8SIX
 | | Structure of Compound 13 bound to the CHK1 10-point mutant | | Descriptor: | (1S)-N-(7-chloro-6-{4-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl}isoquinolin-3-yl)-6-oxaspiro[2.5]octane-1-carboxamide, Serine/threonine-protein kinase Chk1 | | Authors: | Palte, R.L. | | Deposit date: | 2023-04-17 | | Release date: | 2023-11-01 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Discovery of MK-1468: A Potent, Kinome-Selective, Brain-Penetrant Amidoisoquinoline LRRK2 Inhibitor for the Potential Treatment of Parkinson's Disease.
J.Med.Chem., 66, 2023
|
|
6SOI
 | | Fragment N13788a in complex with MAP kinase p38-alpha | | Descriptor: | CHLORIDE ION, DIMETHYL SULFOXIDE, MAGNESIUM ION, ... | | Authors: | Nichols, C.E, De Nicola, G.F. | | Deposit date: | 2019-08-29 | | Release date: | 2019-10-02 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | 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
|
|
6T28
 | | Crystal structure of human calmodulin-dependent protein kinase 1D (CAMK1D) bound to compound 19 (CS640) | | Descriptor: | 1,2-ETHANEDIOL, 2-[(3~{S})-3-azanylpiperidin-1-yl]-4-[[2,6-di(propan-2-yl)pyridin-4-yl]amino]pyrimidine-5-carboxamide, Calcium/calmodulin-dependent protein kinase type 1D, ... | | Authors: | Kraemer, A, Sorrell, F, Butterworth, S, Edwards, A.M, Arrowsmith, C.H, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2019-10-08 | | Release date: | 2019-11-13 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Discovery of Highly Selective Inhibitors of Calmodulin-Dependent Kinases That Restore Insulin Sensitivity in the Diet-Induced Obesityin VivoMouse Model.
J.Med.Chem., 63, 2020
|
|
2W5A
 | | Human Nek2 kinase ADP-bound | | Descriptor: | 1,2-ETHANEDIOL, ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Westwood, I, Bayliss, R. | | Deposit date: | 2008-12-08 | | Release date: | 2008-12-23 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Insights Into the Conformational Variability and Regulation of Human Nek2 Kinase.
J.Mol.Biol., 386, 2009
|
|
4WB8
 | | Crystal structure of human cAMP-dependent protein kinase A (catalytic alpha subunit), exon 1 deletion | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Cheung, J, Ginter, C, Cassidy, M, Franklin, M.C, Rudolph, M.J, Hendrickson, W.A. | | Deposit date: | 2014-09-02 | | Release date: | 2015-01-21 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Structural insights into mis-regulation of protein kinase A in human tumors.
Proc.Natl.Acad.Sci.USA, 112, 2015
|
|
4HPU
 | | Crystal structure of the catalytic subunit of cAMP-dependent protein kinase displaying partial phosphoryl transfer of AMP-PNP onto a substrate peptide | | Descriptor: | MAGNESIUM ION, MYRISTIC ACID, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, ... | | Authors: | Bastidas, A.C, Steichen, J.M, Wu, J, Taylor, S.S. | | Deposit date: | 2012-10-24 | | Release date: | 2013-03-20 | | Last modified: | 2017-11-15 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Phosphoryl transfer by protein kinase a is captured in a crystal lattice.
J.Am.Chem.Soc., 135, 2013
|
|
4IAI
 | |
