6C0S

Factor XIA in complex with the inhibitor methyl (4-{6-[(1S)-2-[(3R)-1-acetylpiperidin-3-yl]-1-({(2E)-3-[5-chloro-2- (1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)ethyl]-3-chloropyridazin-4-yl}phenyl) carbamate

Summary for 6C0S

DescriptorCoagulation factor XI, methyl (4-{6-[(1S)-2-[(3R)-1-acetylpiperidin-3-yl]-1-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)ethyl]-3-chloropyridazin-4-yl}phenyl)carbamate, SULFATE ION, ... (5 entities in total)
Functional Keywordshydrolase-hydrolase inhibitor complex, serine protease, blood coagulation factor, protein inhibitor complex, hydrolase/hydrolase inhibitor
Biological sourceHomo sapiens (Human)
Cellular locationSecreted P03951
Total number of polymer chains1
Total molecular weight29105.76
Authors
Sheriff, S. (deposition date: 2018-01-02, release date: 2018-03-07, Last modification date: 2018-03-21)
Primary citation
Hu, Z.,Wang, C.,Han, W.,Rossi, K.A.,Bozarth, J.M.,Wu, Y.,Sheriff, S.,Myers, J.E.,Luettgen, J.M.,Seiffert, D.A.,Wexler, R.R.,Quan, M.L.
Pyridazine and pyridazinone derivatives as potent and selective factor XIa inhibitors.
Bioorg. Med. Chem. Lett., 28:987-992, 2018
PubMed: 29501396 (PDB entries with the same primary citation)
DOI: 10.1016/j.bmcl.2018.02.049
MImport into Mendeley
Experimental method
X-RAY DIFFRACTION (2.35 Å)
?

Structure validation

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers0.217302.5%10.5%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution

More Asymmetric unit images

Molmil generated image of 6c0s
no rotation
Molmil generated image of 6c0s
rotated about x axis by 90°
Molmil generated image of 6c0s
rotated about y axis by 90°