6HWV

Crystal structure of p38alpha in complex with a photoswitchable 2-Azoimidazol-based Inhibitor (compound 3)

Summary for 6HWV

DescriptorMitogen-activated protein kinase 14, B-OCTYLGLUCOSIDE, 3-(2,5-dimethoxyphenyl)-~{N}-[4-[5-(4-fluorophenyl)-2-[(~{E})-(4-fluorophenyl)diazenyl]-3-methyl-imidazol-4-yl]pyridin-2-yl]propanamide, ... (4 entities in total)
Functional Keywordsp38alpha, mapk14, photoswitchable, azothiazol, transferase
Biological sourceHomo sapiens (Human)
Total number of polymer chains1
Total molecular weight42953.98
Authors
Mueller, M.P.,Rauh, D. (deposition date: 2018-10-15, release date: 2019-04-17)
Primary citation
Schehr, M.,Ianes, C.,Weisner, J.,Heintze, L.,Muller, M.P.,Pichlo, C.,Charl, J.,Brunstein, E.,Ewert, J.,Lehr, M.,Baumann, U.,Rauh, D.,Knippschild, U.,Peifer, C.,Herges, R.
2-Azo-, 2-diazocine-thiazols and 2-azo-imidazoles as photoswitchable kinase inhibitors: limitations and pitfalls of the photoswitchable inhibitor approach.
Photochem. Photobiol. Sci., 2019
PubMed: 30924488 (PDB entries with the same primary citation)
DOI: 10.1039/c9pp00010k
MImport into Mendeley
Experimental method
X-RAY DIFFRACTION (1.7 Å)
?

Structure validation

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers 0.197300 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 6hwv
no rotation
Molmil generated image of 6hwv
rotated about x axis by 90°
Molmil generated image of 6hwv
rotated about y axis by 90°