3PCW

Endothiapepsin in complex with a fragment

Summary for 3PCW

Related3PD0 3PB5 3PBD 3PBZ 3PCZ 3PGI 3PI0 3PLD 3PLL 3PM4 3PMU 3PMY
DescriptorEndothiapepsin, 4-(trifluoromethyl)benzenecarboximidamide, GLYCEROL, ... (5 entities in total)
Functional Keywordshydrolase-hydrolase inhibitor complex, hydrolase/hydrolase inhibitor
Biological sourceCryphonectria parasitica (Chesnut blight fungus)
Total number of polymer chains1
Total molecular weight34264.33
Authors
Koester, H.,Heine, A.,Klebe, G. (deposition date: 2010-10-22, release date: 2011-10-19, Last modification date: 2011-11-30)
Primary citation
Koster, H.,Craan, T.,Brass, S.,Herhaus, C.,Zentgraf, M.,Neumann, L.,Heine, A.,Klebe, G.
A small nonrule of 3 compatible fragment library provides high hit rate of endothiapepsin crystal structures with various fragment chemotypes.
J.Med.Chem., 54:7784-7796, 2011
PubMed: 21972967 (PDB entries with the same primary citation)
DOI: 10.1021/jm200642w
MImport into Mendeley
Experimental method
X-RAY DIFFRACTION (1.25 Å)
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Structure validation

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers0.142000.4%1.8%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution
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