TY  - JOUR
AU  - Becker, Daniel
AU  - Bharatam, Prasad V.
AU  - Gohlke, Holger
TI  - F/G Region Rigidity is Inversely Correlated to Substrate Promiscuity of Human CYP Isoforms Involved in Metabolism
JO  - Journal of chemical information and modeling
VL  - 61
IS  - 8
SN  - 1549-960X
CY  - Washington, DC
PB  - American Chemical Society
M1  - FZJ-2021-03307
SP  - 4023–4030
PY  - 2021
AB  - Of 57 human cytochrome P450 (CYP) enzymes, 12 metabolize 90% of xenobiotics. To our knowledge, no study has addressed the relation between enzyme dynamics and substrate promiscuity for more than three CYPs. Here, we show by constraint dilution simulations with the Constraint Network Analysis for the 12 isoforms that structural rigidity of the F/G region is significantly inversely correlated to the enzymes’ substrate promiscuity. This highlights the functional importance of structural dynamics of the substrate tunnel.
LB  - PUB:(DE-HGF)16
C6  - pmid:34370479
UR  - <Go to ISI:>//WOS:000688241800027
DO  - DOI:10.1021/acs.jcim.1c00558
UR  - https://juser.fz-juelich.de/record/894606
ER  -