4CRD

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

Summary for 4CRD

Related4CR5 4CR9 4CRA 4CRB 4CRC 4CRE 4CRF 4CRG
DescriptorCOAGULATION FACTOR XI, Methyl N-[4-[5-chloro-2-[[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]methyl]-1H-imidazol-4-yl]phenyl]carbamate, SULFATE ION, ... (4 entities in total)
Functional Keywordshydrolase
Biological sourceHOMO SAPIENS (HUMAN)
Cellular locationSecreted P03951
Total number of polymer chains1
Total molecular weight27557.93
Authors
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
X-RAY DIFFRACTION (2.1 Å)
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Structure validation

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers0.224203.0%0.8%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution

More Asymmetric unit images

Molmil generated image of 4crd
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Molmil generated image of 4crd
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Molmil generated image of 4crd
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More Biological unit images

Molmil generated image of 4crd
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Molmil generated image of 4crd
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Molmil generated image of 4crd
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(*)In the case of coarse surface representation, the asymmetric unit is shown as red ribbon representation.
Coordinate files for Biological unit (4crd.pdb1.gz [120.83 KB])