Creating novel F1 inhibitors through fragment based lead generation and structure aided drug design

Summary for 4CRF

Related4CR5 4CR9 4CRA 4CRB 4CRC 4CRD 4CRE 4CRG
DescriptorCOAGULATION FACTOR XI, ALANINE, GLYCEROL, ... (7 entities in total)
Functional Keywordshydrolase
Biological sourceHOMO SAPIENS (HUMAN)
Total number of polymer chains1
Total molecular weight28080.42
Primary citation
Fjellstrom, O.,Akkaya, S.,Beisel, H.,Eriksson, P.,Erixon, K.,Gustafsson, D.,Jurva, U.,Kang, D.,Karis, D.,Knecht, W.,Nerme, V.,Nilsson, I.,Olsson, T.,Redzic, A.,Roth, R.,Sandmark, J.,Tigerstrom, A.,Oster, L.
Creating Novel Activated Factor Xi Inhibitors Through Fragment Based Lead Generation and Structure Aided Drug Design.
Plos One, 10:13705-, 2015
PubMed: 25629509 (PDB entries with the same primary citation)
DOI: 10.1371/JOURNAL.PONE.0113705
MImport into Mendeley
Experimental method

Structure validation

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers 0.2622 0.9% 2.5% 3.8%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution

More Asymmetric unit images

Molmil generated image of 4crf
no rotation
Molmil generated image of 4crf
rotated about x axis by 90°
Molmil generated image of 4crf
rotated about y axis by 90°