4RVM
 
 | | CHK1 kinase domain with diazacarbazole compound 19 | | Descriptor: | 3-[4-(piperidin-1-ylmethyl)phenyl]-9H-pyrrolo[2,3-b:5,4-c']dipyridine-6-carbonitrile, Serine/threonine-protein kinase Chk1 | | Authors: | Gazzard, L, Blackwood, E, Burton, B, Chapman, K, Chen, H, Crackett, P, Drobnick, J, Ellwood, C, Epler, J, Flagella, M, Goodacre, S, Halladay, J, Hunt, H, Kintz, S, Lyssikatos, J, MacLeod, C, Ramiscal, S, Schmidt, S, Seward, E, Wiesmann, C, Williams, K, Wu, P, Yee, S, Yen, I, Malek, S. | | Deposit date: | 2014-11-26 | | Release date: | 2015-06-03 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | Mitigation of Acetylcholine Esterase Activity in the 1,7-Diazacarbazole Series of Inhibitors of Checkpoint Kinase 1.
J.Med.Chem., 58, 2015
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4RLP
 | | Human p70s6k1 with ruthenium-based inhibitor FL772 | | Descriptor: | CHLORIDE ION, [(amino-kappaN)methanethiolato](3-fluoro-9-methoxypyrido[2,3-a]pyrrolo[3,4-c]carbazole-5,7(6H,12H)-dionato-kappa~2~N,N')(N-methyl-1,4,7-trithiecan-9-amine-kappa~3~S~1~,S~4~,S~7~)ruthenium, p70S6K1 | | Authors: | Domsic, J.F, Barber-Rotenberg, J, Salami, J, Qin, J, Marmorstein, R. | | Deposit date: | 2014-10-17 | | Release date: | 2015-01-21 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.79 Å) | | Cite: | Development of Organometallic S6K1 Inhibitors.
J.Med.Chem., 58, 2015
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4RPV
 | | co-crystal structure of Pim1 with compound 3 | | Descriptor: | (3S)-1-{6-[5-(2,6-difluorophenyl)-2H-indazol-3-yl]pyrazin-2-yl}piperidin-3-amine, Serine/threonine-protein kinase pim-1 | | Authors: | Huang, X. | | Deposit date: | 2014-10-31 | | Release date: | 2015-02-04 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (3.05 Å) | | Cite: | The discovery of novel 3-(pyrazin-2-yl)-1H-indazoles as potent pan-Pim kinase inhibitors.
Bioorg.Med.Chem.Lett., 25, 2015
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4RQV
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4RLO
 | | Human p70s6k1 with ruthenium-based inhibitor EM5 | | Descriptor: | CHLORIDE ION, DIMETHYL SULFOXIDE, GLYCEROL, ... | | Authors: | Domsic, J.F, Barber-Rotenberg, J, Salami, J, Qin, J, Marmorstein, R. | | Deposit date: | 2014-10-17 | | Release date: | 2015-01-21 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.527 Å) | | Cite: | Development of Organometallic S6K1 Inhibitors.
J.Med.Chem., 58, 2015
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4RQK
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4S31
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4TL0
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4RRV
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4RVL
 | | CHK1 kinase domain with diazacarbazole compound 7: 3-(2-hydroxyphenyl)-9H-pyrrolo[2,3-b:5,4-c']dipyridine-6-carbonitrile | | Descriptor: | 3-(2-hydroxyphenyl)-9H-pyrrolo[2,3-b:5,4-c']dipyridine-6-carbonitrile, Serine/threonine-protein kinase Chk1 | | Authors: | Wiesmann, C, Wu, P. | | Deposit date: | 2014-11-26 | | Release date: | 2015-06-03 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Mitigation of Acetylcholine Esterase Activity in the 1,7-Diazacarbazole Series of Inhibitors of Checkpoint Kinase 1.
J.Med.Chem., 58, 2015
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4S33
 | | ERK2 R65S mutant complexed with AMP-PNP | | Descriptor: | MAGNESIUM ION, Mitogen-activated protein kinase 1, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, ... | | Authors: | Livnah, O, Karamansha, Y, Tzarum, N. | | Deposit date: | 2015-01-26 | | Release date: | 2016-01-27 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | Multiple mechanisms render Erk proteins MEK-independent
To be Published
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4UAL
 | | MRCK beta in complex with BDP00005290 | | Descriptor: | 1,2-ETHANEDIOL, 4-chloro-1-(piperidin-4-yl)-N-[3-(pyridin-2-yl)-1H-pyrazol-4-yl]-1H-pyrazole-3-carboxamide, CHLORIDE ION, ... | | Authors: | Schuettelkopf, A.W. | | Deposit date: | 2014-08-10 | | Release date: | 2014-10-22 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.71 Å) | | Cite: | A novel small-molecule MRCK inhibitor blocks cancer cell invasion.
Cell Commun. Signal, 12, 2014
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4U81
 | | MEK1 Kinase bound to small molecule inhibitor G659 | | Descriptor: | 8-[(4-cyclopropyl-2-fluorophenyl)amino]-N-(2-hydroxyethoxy)imidazo[1,5-a]pyridine-7-carboxamide, Dual specificity mitogen-activated protein kinase kinase 1, MAGNESIUM ION, ... | | Authors: | Robarge, K.D, Ultsch, M.H, Weismann, C. | | Deposit date: | 2014-07-31 | | Release date: | 2014-09-24 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.701 Å) | | Cite: | Structure based design of novel 6,5 heterobicyclic mitogen-activated protein kinase kinase (MEK) inhibitors leading to the discovery of imidazo[1,5-a] pyrazine G-479.
Bioorg.Med.Chem.Lett., 24, 2014
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4U44
 | | MAP4K4 in complex with inhibitor (compound 16) | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 6-phenyl-N-(pyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine, Mitogen-activated protein kinase kinase kinase kinase 4, ... | | Authors: | Harris, S.F, Wu, P, Coons, M. | | Deposit date: | 2014-07-23 | | Release date: | 2014-09-03 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.43 Å) | | Cite: | Fragment-based identification and optimization of a class of potent pyrrolo[2,1-f][1,2,4]triazine MAP4K4 inhibitors.
Bioorg.Med.Chem.Lett., 24, 2014
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4UBA
 | | Low-salt structure of protein kinase CK2 catalytic subunit with 4'-carboxy-6,8-bromo-flavonol (FLC26) | | Descriptor: | 4-(6,8-dibromo-3-hydroxy-4-oxo-4H-chromen-2-yl)benzoic acid, Casein kinase II subunit alpha | | Authors: | Niefind, K, Bischoff, N, Guerra, B, Golub, A, Issinger, O.-G. | | Deposit date: | 2014-08-12 | | Release date: | 2015-07-01 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.995 Å) | | Cite: | A Note of Caution on the Role of Halogen Bonds for Protein Kinase/Inhibitor Recognition Suggested by High- And Low-Salt CK2 alpha Complex Structures.
Acs Chem.Biol., 10, 2015
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4UJA
 | | Protein Kinase A in complex with an Inhibitor | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 7-{(3S,4R)-4-[(5-bromothiophen-2-yl)carbonyl]pyrrolidin-3-yl}quinazolin-4(3H)-one, BROMIDE ION, ... | | Authors: | Alam, K.A, Engh, R.A. | | Deposit date: | 2015-04-09 | | Release date: | 2016-04-13 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | Addressing the Glycine-Rich Loop of Protein Kinases by a Multi-Facetted Interaction Network: Inhibition of Pka and a Pkb Mimic.
Chemistry, 22, 2016
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4UJ2
 | | Protein Kinase A in complex with an Inhibitor | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 7-[(3S,4R)-4-(3-iodanylphenyl)carbonylpyrrolidin-3-yl]-3H-quinazolin-4-one, CAMP-DEPENDENT PROTEIN KINASE CATALYTIC SUBUNIT ALPHA, ... | | Authors: | Alam, K.A, Engh, R.A. | | Deposit date: | 2015-04-07 | | Release date: | 2016-04-13 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.019 Å) | | Cite: | Addressing the Glycine-Rich Loop of Protein Kinases by a Multi-Facetted Interaction Network: Inhibition of Pka and a Pkb Mimic.
Chemistry, 22, 2016
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4UJB
 | | Protein Kinase A in complex with an Inhibitor | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 7-[(3S,4R)-4-(3-fluorophenyl)carbonylpyrrolidin-3-yl]-3H-quinazolin-4-one, CAMP-DEPENDENT PROTEIN KINASE CATALYTIC SUBUNIT ALPHA, ... | | Authors: | Alam, K.A, Engh, R.A. | | Deposit date: | 2015-04-09 | | Release date: | 2016-04-13 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.949 Å) | | Cite: | Addressing the Glycine-Rich Loop of Protein Kinases by a Multi-Facetted Interaction Network: Inhibition of Pka and a Pkb Mimic.
Chemistry, 22, 2016
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4U8Z
 | | Crystal structure of MST3 with a pyrrolopyrimidine inhibitor (PF-06447475) | | Descriptor: | 3-[4-(morpholin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile, MANGANESE (II) ION, Serine/threonine-protein kinase 24 | | Authors: | Jasti, J, Song, X, Griffor, M, Kurumbail, R.G. | | Deposit date: | 2014-08-05 | | Release date: | 2015-03-18 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | Discovery and preclinical profiling of 3-[4-(morpholin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile (PF-06447475), a highly potent, selective, brain penetrant, and in vivo active LRRK2 kinase inhibitor.
J.Med.Chem., 58, 2015
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4UB7
 | | High-salt structure of protein kinase CK2 catalytic subunit with 4'-carboxy-6,8-bromo-flavonol (FLC26) showing an extreme distortion of the ATP-binding loop combined with a pi-halogen bond | | Descriptor: | 4-(6,8-dibromo-3-hydroxy-4-oxo-4H-chromen-2-yl)benzoic acid, CHLORIDE ION, Casein kinase II subunit alpha | | Authors: | Niefind, K, Bischoff, N, Guerra, B, Golub, A, Issinger, O.-G. | | Deposit date: | 2014-08-12 | | Release date: | 2015-07-01 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | A Note of Caution on the Role of Halogen Bonds for Protein Kinase/Inhibitor Recognition Suggested by High- And Low-Salt CK2 alpha Complex Structures.
Acs Chem.Biol., 10, 2015
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4U3Y
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4U41
 | | MAP4K4 Bound to inhibitor compound 1 | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 6-[(3S)-3-(4-methyl-1H-pyrazol-3-yl)piperidin-1-yl]pyrido[3,2-d]pyrimidin-4-amine, MAGNESIUM ION, ... | | Authors: | Harris, S.F, Wu, P, Coons, M. | | Deposit date: | 2014-07-23 | | Release date: | 2016-01-06 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structural Plasticity and Kinase Activation in a Cohort of MAP4K4 Structures
to be published
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4U45
 | | MAP4K4 in complex with inhibitor (compound 25) | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 6-(1H-pyrazol-4-yl)-N-(pyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine, MAGNESIUM ION, ... | | Authors: | Harris, S.F, Wu, P, Coons, M. | | Deposit date: | 2014-07-23 | | Release date: | 2014-09-03 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.58 Å) | | Cite: | Fragment-based identification and optimization of a class of potent pyrrolo[2,1-f][1,2,4]triazine MAP4K4 inhibitors.
Bioorg.Med.Chem.Lett., 24, 2014
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4U79
 | | Crystal structure of human JNK3 in complex with a benzenesulfonamide inhibitor. | | Descriptor: | Mitogen-activated protein kinase 10, N-{4-[(3-{2-[(trans-4-aminocyclohexyl)amino]pyrimidin-4-yl}pyridin-2-yl)oxy]naphthalen-1-yl}benzenesulfonamide | | Authors: | Mohr, C. | | Deposit date: | 2014-07-30 | | Release date: | 2014-10-08 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.23 Å) | | Cite: | Unfolded Protein Response in Cancer: IRE1 alpha Inhibition by Selective Kinase Ligands Does Not Impair Tumor Cell Viability.
Acs Med.Chem.Lett., 6, 2015
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4UAK
 | | MRCK beta in complex with ADP | | Descriptor: | 1,2-ETHANEDIOL, ADENOSINE-5'-DIPHOSPHATE, CHLORIDE ION, ... | | Authors: | Schuettelkopf, A.W. | | Deposit date: | 2014-08-10 | | Release date: | 2014-10-22 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | A novel small-molecule MRCK inhibitor blocks cancer cell invasion.
Cell Commun. Signal, 12, 2014
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