Structural analyses of covalent enzyme-substrate analogue complexes reveal strengths and limitations of de novo enzyme design

Replaces:  3NL8

Summary for 3UD6

Related3NXF 3O6Y
DescriptorRETRO-ALDOLASE, 1-(6-METHOXYNAPHTHALEN-2-YL)BUTANE-1,3-DIONE, SULFATE ION, ... (4 entities in total)
Functional Keywordscomputationally designed, retroaldolase, tim barrel, lyase-lyase inhibitor complex, lyase/lyase inhibitor
Biological sourceARTIFICIAL GENE
Total number of polymer chains1
Total molecular weight30170.66
Baker, D.,Stoddard, B.L.,Althoff, E.A.,Wang, L.,Jiang, L.,Moody, J.,Bolduc, J.,Lassila, J.,Hilvert, D. (deposition date: 2011-10-27, release date: 2011-11-23, Last modification date: 2013-11-20)
Primary citation
Wang, L.,Althoff, E.A.,Bolduc, J.,Jiang, L.,Moody, J.,Lassila, J.K.,Giger, L.,Hilvert, D.,Stoddard, B.,Baker, D.
Structural analyses of covalent enzyme-substrate analog complexes reveal strengths and limitations of de novo enzyme design.
J.Mol.Biol., 415:615-625, 2012
PubMed: 22075445 (PDB entries with the same primary citation)
DOI: 10.1016/j.jmb.2011.10.043
MImport into Mendeley
Experimental method

Structure validation

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers 0.2646 0.8% 3.2% 3.6%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution
Download full validation reportDownload