Structure of a dihydroxycoumarin active-site inhibitor in complex with the RNASE H domain of HIV-1 reverse transcriptase

Replaces:  4JE2

Summary for 4QAG

Related3K2P 3IG1 3QLH 3IFJ 4G1Q
DescriptorReverse transcriptase/ribonuclease H, MANGANESE (II) ION, (7,8-dihydroxy-2-oxo-2H-chromen-4-yl)acetic acid, ... (4 entities in total)
Functional Keywordsrnase h inhibitor, structure-based drug design, active site, transferase, dihydroxycoumarin analogs, dihydroxy-benzopyrone derivatives, divalent cation chelator, aids, reverse transcriptase, protein-inhibitor complex, hydrolase-hydrolase inhibitor complex, hydrolase/hydrolase inhibitor
Biological sourceHuman immunodeficiency virus type 1 (HIV-1)
Cellular locationMatrix protein p17: Virion (Potential). Capsid protein p24: Virion (Potential). Nucleocapsid protein p7: Virion (Potential). Reverse transcriptase/ribonuclease H: Virion (Potential). Integrase: Virion (Potential) P03366
Total number of polymer chains2
Total molecular weight30121.44
Himmel, D.M.,Ho, W.C.,Arnold, E. (deposition date: 2014-05-04, release date: 2014-06-04, Last modification date: 2014-07-09)
Primary citation
Himmel, D.M.,Myshakina, N.S.,Ilina, T.,Van Ry, A.,Ho, W.C.,Parniak, M.A.,Arnold, E.
Structure of a Dihydroxycoumarin Active-Site Inhibitor in Complex with the RNase H Domain of HIV-1 Reverse Transcriptase and Structure-Activity Analysis of Inhibitor Analogs.
J.Mol.Biol., 426:2617-2631, 2014
PubMed: 24840303 (PDB entries with the same primary citation)
DOI: 10.1016/j.jmb.2014.05.006
MImport into Mendeley
Experimental method

Structure validation

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers0.193602.3%8.6%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution
Download full validation report