4X7N

Co-crystal Structure of PERK bound to 4-[2-amino-4-methyl-3-(2-methylquinolin-6-yl)benzoyl]-1-methyl-2,5-diphenyl-1,2-dihydro-3H-pyrazol-3-one inhibitor

Summary for 4X7N

Related4X7J 4X7H 4X7K 4X7L 4X7O
DescriptorEukaryotic translation initiation factor 2-alpha kinase 3,Eukaryotic translation initiation factor 2-alpha kinase 3, 4-[2-amino-4-methyl-3-(2-methylquinolin-6-yl)benzoyl]-1-methyl-2,5-diphenyl-1,2-dihydro-3H-pyrazol-3-one, L(+)-TARTARIC ACID, ... (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 weight37491.06
Authors
Shaffer, P.L.,Long, A.M.,Chen, H. (deposition date: 2014-12-09, release date: 2015-01-28, Last modification date: 2015-02-25)
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 (2.35 Å)
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Structure validation

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers0.246001.3%2.7%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution

More Asymmetric unit images

Molmil generated image of 4x7n
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Molmil generated image of 4x7n
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