CD38 structure-based inhibitor design using the N1-cyclic inosine 5'-diphosphate ribose template

Summary for 3U4H

DescriptorADP-ribosyl cyclase 1, 8-Amino-N1-Cyclic Inosine 5'-Diphosphoribose (3 entities in total)
Functional Keywordsnon-hydrolyzable inhibitor, two domains, cadpr cyclization, hydrolysis, 8-amino-n1-cidpr, hydrolase-hydrolase inhibitor complex, hydrolase/hydrolase inhibitor
Biological sourceHomo sapiens (human)
Cellular locationMembrane; Single-pass type II membrane protein P28907
Total number of polymer chains2
Total molecular weight61875.39
Liu, Q.,Hao, Q.,Lee, H.C.,Graeff, R. (deposition date: 2011-10-08, release date: 2012-10-10, Last modification date: 2013-07-24)
Primary citation
Moreau, C.,Liu, Q.,Graeff, R.,Wagner, G.K.,Thomas, M.P.,Swarbrick, J.M.,Shuto, S.,Lee, H.C.,Hao, Q.,Potter, B.V.L.
CD38 Structure-Based Inhibitor Design Using the N1-Cyclic Inosine 5'-Diphosphate Ribose Template
Plos One, 8:e66247-e66247, 2013
PubMed: 23840430 (PDB entries with the same primary citation)
DOI: 10.1371/journal.pone.0066247
MImport into Mendeley
Experimental method

Structure validation

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers0.238120.6%4.8%6.2%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution