PDB 3HYF deposited: 2009-06-22 modified: 2011-11-16
Title Crystal structure of HIV-1 RNase H p15 with engineered E. coli loop and active site inhibitor
Authors Balakrishnan, M., Barnes, T., Brendza, K.M., Chen, X., Eisenberg, E.J., Jin, W., Kirschberg, T.A., Kutty, N., Lansdon, E.B., Leavitt, S., Liclican, A., Liu, Q., Liu, X., Mak, J., Perry, J.K., Squires, N.H., Wang, M., Watkins, W.J.
Structure factors resolution 1.7 rfactor 0.196 rfree 0.232
DPI 0.34 theoretical min: 0.12

Pyrimidinol carboxylic acids were designed as inhibitors of HIV-1 RNase H function. These molecules can coordinate to two divalent metal ions in the RNase H active site. Inhibition of enzymatic activity was measured in a biochemical assay, but no antiviral effect was observed. Binding was demonstrated via a solid state structure of the isolated p15-Ec domain of HIV-1 RT showing inhibitor and two Mn(II) ions bound to the RNase H active site.

J.Med.Chem. 2009 Oct; 52(19):5781-5784 doi:10.1021/jm900597q

Cross References
Database source Identifier Description
ChEMBL Document CHEMBL1153542
PubMed 19791799 JMCMAR
Biomolecule Structure Assembly Serial Assembly Type Conformational State Chains Ligands Atoms
3HYF/0 3HYF 0 monomer 0 1 6 1248