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

Summary for 4CRB

Related4CR5 4CR9 4CRA 4CRC 4CRD 4CRE 4CRF 4CRG
DescriptorCOAGULATION FACTOR XI, GLYCEROL, N-[(1S)-1-benzyl-2-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethylamino]-2-oxo-ethyl]-4-hydroxy-2-oxo-1H-quinoline-6-carboxamide, ... (5 entities in total)
Functional Keywordshydrolase
Biological sourceHOMO SAPIENS (HUMAN)
Cellular locationSecreted P03951
Total number of polymer chains1
Total molecular weight27878.8
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 outliers0.229101.5%3.4%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution