Structure of cytochrome P450 CYP121 in complex with 4-(1H-1,2,4-triazol-1-yl)phenol

Application of Fragment Screening and Merging to the Discovery of Inhibitors of the Mycobacterium tuberculosis Cytochrome P450 CYP121

MTATVLLEVPFSARGDRIPDAVAELRTREPIRKVRTITGAEAWLVSSYALCTQVLEDRRFSMKETAAAGAPRLNALTVPP
EVVNNMGNIADAGLRKAVMKAITPKAPGLEQFLRDTANSLLDNLITEGAPADLRNDFADPLATALHCKVLGIPQEDGPKL
FRSLSIAFMSSADPIPAAKINWDRDIEYMAGILENPNITTGLMGELSRLRKDPAYSHVSDELFATIGVTFFGAGVISTGS
FLTTALISLIQRPQLRNLLHEKPELIPAGVEELLRINLSFADGLPRLATADIQVGDVLVRKGELVLVLLEGANFDPEHFP
NPGSIELDRPNPTSHLAFGRGQHFCPGSALGRRHAQIGIEALLKKMPGVDLAVPIDQLVWRTRFQRRIPERLPVLW

2M ammonium sulphate, pH 6, VAPOR DIFFUSION, HANGING DROP, temperature 277K

CYP121 in complex with other lead compounds

HYDROGENS HAVE BEEN USED IF PRESENT IN THE INPUT

P450, OXIDOREDUCTASE-OXIDOREDUCTASE INHIBITOR complex