HIV-1 Integrase Catalytic Core Domain in Complex with an Allosteric Inhibitor, 3-(1H-pyrrol-1-yl)-2-thiophenecarboxylic acid

Summary for 5KRS

DescriptorIntegrase, DIMETHYL SULFOXIDE, 3-pyrrol-1-ylthiophene-2-carboxylic acid, ... (4 entities in total)
Functional Keywordshiv-1 integrase catalytic core domain, p75/ledgf inhibitor, hydrolase, transferase-inhibitor complex, transferase/inhibitor
Biological sourceHuman immunodeficiency virus 1
Total number of polymer chains1
Total molecular weight17446.62
Patel, D.,Bauman, J.D.,Arnold, E. (deposition date: 2016-07-07, release date: 2016-09-28, Last modification date: 2016-11-16)
Primary citation
Patel, D.,Antwi, J.,Koneru, P.C.,Serrao, E.,Forli, S.,Kessl, J.J.,Feng, L.,Deng, N.,Levy, R.M.,Fuchs, J.R.,Olson, A.J.,Engelman, A.N.,Bauman, J.D.,Kvaratskhelia, M.,Arnold, E.
A New Class of Allosteric HIV-1 Integrase Inhibitors Identified by Crystallographic Fragment Screening of the Catalytic Core Domain.
J.Biol.Chem., 291:23569-23577, 2016
PubMed: 27645997 (PDB entries with the same primary citation)
DOI: 10.1074/jbc.M116.753384
MImport into Mendeley
Experimental method

Structure validation

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers 0.187300 3.4%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution
Download full validation reportDownload
PDB entries from 2020-11-18