Fragment-based approach to the design of ligands targeting a novel site in HIV-1 integrase

Summary for 3AO1

Related3l3u 3OVN 3AO2 3AO3 3AO4 3AO5
DescriptorPOL polyprotein, CADMIUM ION, SULFATE ION, ... (5 entities in total)
Functional Keywordsdna integration, aids, integrase, endonuclease, polynucleotidyl transferase, dna binding, viral protein, rnaseh, fragment binding, viral protein-transferase inhibitor complex, viral protein/transferase inhibitor
Biological sourceHuman immunodeficiency virus 1
Total number of polymer chains2
Total molecular weight36564.42
Wielens, J.,Parker, M.W.,Chalmers, D.K.,Scanlon, M.J. (deposition date: 2010-09-17, release date: 2011-03-09, Last modification date: 2011-07-13)
Primary citation
Wielens, J.,Headey, S.J.,Deadman, J.J.,Rhodes, D.I.,Parker, M.W.,Chalmers, D.K.,Scanlon, M.J.
Fragment-based design of ligands targeting a novel site on the integrase enzyme of human immunodeficiency virus 1
Chemmedchem, 6:258-261, 2011
PubMed: 21275048 (PDB entries with the same primary citation)
DOI: 10.1002/cmdc.201000483
MImport into Mendeley
Experimental method

Structure validation

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers 0.26580 3.5% 4.9%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution
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PDB entries from 2020-10-28