6SGK
 
 | | Nek2 kinase bound to inhibitor 102 | | Descriptor: | 2-phenylazanyl-9~{H}-purine-6-carbonitrile, Serine/threonine-protein kinase Nek2 | | Authors: | Richards, M.W, Mas-Droux, C.P, Bayliss, R. | | Deposit date: | 2019-08-05 | | Release date: | 2020-06-17 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | 2-Arylamino-6-ethynylpurines are cysteine-targeting irreversible inhibitors of Nek2 kinase.
Rsc Med Chem, 11, 2020
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6R6X
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6RCH
 | | Crystal structure of Casein kinase I isoform delta (CK1 delta) complexed with SR4133 inhibitor | | Descriptor: | 1,2-ETHANEDIOL, Casein kinase I isoform delta, SODIUM ION, ... | | Authors: | Chaikuad, A, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Roush, W.R, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2019-04-11 | | Release date: | 2020-03-25 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Crystal structure of Casein kinase I isoform delta (CK1 delta) complexed with SR4133 inhibitor
To Be Published
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6RA7
 | | Human tnik in complex with compound 9 | | Descriptor: | 1,2-ETHANEDIOL, 2-[8-azanyl-2-(2-fluoranylpyridin-4-yl)-1,7-naphthyridin-5-yl]propan-2-ol, MAGNESIUM ION, ... | | Authors: | Read, J.A. | | Deposit date: | 2019-04-05 | | Release date: | 2019-11-06 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Tool inhibitors and assays to interrogate the biology of the TRAF2 and NCK interacting kinase
To Be Published
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6R49
 | | Aurora-A in complex with shape-diverse fragment 39 | | Descriptor: | (1~{S},10~{S})-12-cyclopropyl-1-oxidanyl-10-propan-2-yl-9,12-diazatricyclo[8.2.1.0^{2,7}]trideca-2(7),3,5-trien-11-one, ADENOSINE-5'-DIPHOSPHATE, Aurora kinase A, ... | | Authors: | Bayliss, R, McIntyre, P.J. | | Deposit date: | 2019-03-22 | | Release date: | 2019-05-08 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.209 Å) | | Cite: | Construction of a Shape-Diverse Fragment Set: Design, Synthesis and Screen against Aurora-A Kinase.
Chemistry, 25, 2019
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6QY9
 | | Human CSNK2A2 bound to a Pyrrolo[2,3-d]pyrimidinyl inhibitor | | Descriptor: | 1,2-ETHANEDIOL, 3-[3-[2-[(3,4,5-trimethoxyphenyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propanenitrile, CHLORIDE ION, ... | | Authors: | Abdul Azeez, K.R, Sorrell, F.J, Krojer, T, Bountra, C, Edwards, A.M, Arrowsmith, C, Knapp, S, Elkins, J.M. | | Deposit date: | 2019-03-08 | | Release date: | 2019-04-17 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Human CSNK2A2 bound to a Pyrrolo[2,3-d]pyrimidinyl inhibitor
To Be Published
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6QMO
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6QY8
 | | Human CSNK2A2 bound to ERB-041 | | Descriptor: | 2-(3-FLUORO-4-HYDROXYPHENYL)-7-VINYL-1,3-BENZOXAZOL-5-OL, Casein kinase II subunit alpha' | | Authors: | Abdul Azeez, K.R, Sorrell, F.J, Krojer, T, Bountra, C, Edwards, A.M, Arrowsmith, C, Knapp, S, Elkins, J.M. | | Deposit date: | 2019-03-08 | | Release date: | 2020-03-25 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | CSNK2A1 bound to ERB-041
To Be Published
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6Q4D
 | | CDK2 in complex with FragLite31 | | Descriptor: | 2-(4-bromanyl-2-methoxy-phenyl)ethanoic acid, Cyclin-dependent kinase 2 | | Authors: | Wood, D.J, Martin, M.P, Noble, M.E.M. | | Deposit date: | 2018-12-05 | | Release date: | 2019-03-20 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.07 Å) | | Cite: | FragLites-Minimal, Halogenated Fragments Displaying Pharmacophore Doublets. An Efficient Approach to Druggability Assessment and Hit Generation.
J.Med.Chem., 62, 2019
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6QE1
 | | P38 alpha complex with AR117046 | | Descriptor: | 1-[5-~{tert}-butyl-2-(4-methylphenyl)pyrazol-3-yl]-3-[(1~{S},4~{R})-4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea, 2-fluoro-4-[4-(4-fluorophenyl)-1H-pyrazol-3-yl]pyridine, Mitogen-activated protein kinase 14 | | Authors: | Brown, D.G, Hurley, C, Irving, S.L. | | Deposit date: | 2019-01-03 | | Release date: | 2020-01-29 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | P38 alpha complex with AR117045 and AR117046
To Be Published
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6QFT
 | | Structure of the mitogen activated kinase kinase 7 in complex with pyrazolopyrimidin 1b | | Descriptor: | 1-[(3~{R})-3-(4-azanyl-3-iodanyl-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]propan-1-one, Dual specificity mitogen-activated protein kinase kinase 7 | | Authors: | Wolle, P, Mueller, M.P, Rauh, D. | | Deposit date: | 2019-01-10 | | Release date: | 2019-05-22 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Characterization of Covalent Pyrazolopyrimidine-MKK7 Complexes and a Report on a Unique DFG-in/Leu-in Conformation of Mitogen-Activated Protein Kinase Kinase 7 (MKK7).
J.Med.Chem., 62, 2019
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6R4C
 | | Aurora-A in complex with shape-diverse fragment 57 | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Aurora kinase A, CHLORIDE ION, ... | | Authors: | Bayliss, R, McIntyre, P.J. | | Deposit date: | 2019-03-22 | | Release date: | 2019-05-01 | | Last modified: | 2019-07-10 | | Method: | X-RAY DIFFRACTION (2.04 Å) | | Cite: | Construction of a Shape-Diverse Fragment Set: Design, Synthesis and Screen against Aurora-A Kinase.
Chemistry, 25, 2019
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6RB1
 | | Human protein kinase CK2 alpha in complex with 2-cyano-2-propenamide compound 1 | | Descriptor: | (~{E})-2-cyano-3-(3-methoxy-4-oxidanyl-phenyl)-~{N}-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide, 1,2-ETHANEDIOL, Casein kinase II subunit alpha, ... | | Authors: | Battistutta, R, Lolli, G. | | Deposit date: | 2019-04-08 | | Release date: | 2020-04-08 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | A novel class of selective CK2 inhibitors targeting its open hinge conformation.
Eur.J.Med.Chem., 195, 2020
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6RCB
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6RCM
 | | Human protein kinase CK2 alpha in complex with 2-cyano-2-propenamide compound 3 | | Descriptor: | (~{E})-~{N}-(5-~{tert}-butyl-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: | 2019-04-11 | | Release date: | 2020-04-08 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | A novel class of selective CK2 inhibitors targeting its open hinge conformation.
Eur.J.Med.Chem., 195, 2020
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6R4A
 | | Aurora-A in complex with shape-diverse fragment 55 | | Descriptor: | 2-(benzimidazol-1-yl)-~{N}-(2-phenylethyl)ethanamide, ADENOSINE-5'-DIPHOSPHATE, Aurora kinase A, ... | | Authors: | Bayliss, R, McIntyre, P.J. | | Deposit date: | 2019-03-22 | | Release date: | 2019-05-08 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.937 Å) | | Cite: | Construction of a Shape-Diverse Fragment Set: Design, Synthesis and Screen against Aurora-A Kinase.
Chemistry, 25, 2019
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6SO1
 | | Fragment N13569a in complex with MAP kinase p38-alpha | | Descriptor: | 1-(1,3-benzodioxol-5-yl)-~{N}-[[(2~{R})-oxolan-2-yl]methyl]methanamine, CHLORIDE ION, MAGNESIUM ION, ... | | Authors: | Nichols, C.E, De Nicola, G.F. | | Deposit date: | 2019-08-28 | | Release date: | 2019-10-02 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.66 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
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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
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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
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6PXN
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6Q4A
 | | CDK2 in complex with FragLite14 | | Descriptor: | 5-iodanylpyrimidine, CYCLIN-DEPENDENT KINASE 2 | | Authors: | Wood, D.J, Martin, M.P, Noble, M.E.M. | | Deposit date: | 2018-12-05 | | Release date: | 2019-03-20 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.13 Å) | | Cite: | FragLites-Minimal, Halogenated Fragments Displaying Pharmacophore Doublets. An Efficient Approach to Druggability Assessment and Hit Generation.
J.Med.Chem., 62, 2019
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6Q4I
 | | CDK2 in complex with FragLite35 | | Descriptor: | 2-[4-[(2-oxidanylidene-3~{H}-pyridin-4-yl)oxy]phenyl]ethanoic acid, Cyclin-dependent kinase 2, DIMETHYL SULFOXIDE | | Authors: | Wood, D.J, Martin, M.P, Noble, M.E.M. | | Deposit date: | 2018-12-05 | | Release date: | 2019-03-20 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.11 Å) | | Cite: | FragLites-Minimal, Halogenated Fragments Displaying Pharmacophore Doublets. An Efficient Approach to Druggability Assessment and Hit Generation.
J.Med.Chem., 62, 2019
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6Q2A
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6Q4C
 | | CDK2 in complex with FragLite16 | | Descriptor: | 4-bromanyl-1,8-naphthyridine, Cyclin-dependent kinase 2 | | Authors: | Wood, D.J, Martin, M.P, Noble, M.E.M. | | Deposit date: | 2018-12-05 | | Release date: | 2019-03-20 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | FragLites-Minimal, Halogenated Fragments Displaying Pharmacophore Doublets. An Efficient Approach to Druggability Assessment and Hit Generation.
J.Med.Chem., 62, 2019
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6Q4F
 | | CDK2 in complex with FragLite32 | | Descriptor: | Cyclin-dependent kinase 2, PYRIDINE-2,6-DIAMINE | | Authors: | Wood, D.J, Martin, M.P, Noble, M.E.M. | | Deposit date: | 2018-12-05 | | Release date: | 2019-03-20 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.21 Å) | | Cite: | FragLites-Minimal, Halogenated Fragments Displaying Pharmacophore Doublets. An Efficient Approach to Druggability Assessment and Hit Generation.
J.Med.Chem., 62, 2019
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