4X7H

Co-crystal Structure of PERK bound to N-{5-[(6,7-dimethoxyquinolin-4-yl)oxy]pyridin-2-yl}-1-methyl-3-oxo-2-phenyl-5-(pyridin-4-yl)-2,3-dihydro-1H-pyrazole-4-carboxamide inhibitor

Summary for 4X7H

Related4X7J 4X7K 4X7L 4X7N 4X7O
DescriptorEukaryotic translation initiation factor 2-alpha kinase 3,Eukaryotic translation initiation factor 2-alpha kinase 3, N-{5-[(6,7-dimethoxyquinolin-4-yl)oxy]pyridin-2-yl}-1-methyl-3-oxo-2-phenyl-5-(pyridin-4-yl)-2,3-dihydro-1H-pyrazole-4-carboxamide, SULFATE ION, ... (4 entities in total)
Functional Keywordscatalytic domain, transferase-transferase inhibitor, complex, transferase-transferase inhibitor complex, transferase/transferase inhibitor
Biological sourceHomo sapiens (Human)
Cellular locationEndoplasmic reticulum membrane; Single-pass type I membrane protein Q9NZJ5
Total number of polymer chains1
Total molecular weight37583.07
Authors
Shaffer, P.L.,Bellon, S.F.,Long, A.M.,Chen, H. (deposition date: 2014-12-09, release date: 2015-02-04, Last modification date: 2017-11-22)
Primary citation
Smith, A.L.,Andrews, K.L.,Beckmann, H.,Bellon, S.F.,Beltran, P.J.,Booker, S.,Chen, H.,Chung, Y.A.,D'Angelo, N.D.,Dao, J.,Dellamaggiore, K.R.,Jaeckel, P.,Kendall, R.,Labitzke, K.,Long, A.M.,Materna-Reichelt, S.,Mitchell, P.,Norman, M.H.,Powers, D.,Rose, M.,Shaffer, P.L.,Wu, M.M.,Lipford, J.R.
Discovery of 1H-Pyrazol-3(2H)-ones as Potent and Selective Inhibitors of Protein Kinase R-like Endoplasmic Reticulum Kinase (PERK).
J.Med.Chem., 58:1426-1441, 2015
PubMed: 25587754 (PDB entries with the same primary citation)
DOI: 10.1021/jm5017494
MImport into Mendeley
Experimental method
X-RAY DIFFRACTION (2 Å)
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Structure validation

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers0.210605.2%6.6%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution

More Asymmetric unit images

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