caa a22 4500 469053666 CHVBK 20180323132837.0 cr unu---uuuuu 170328e19921001xx s 000 0 eng 10.1007/BF00130396 doi (NATIONALLICENCE)springer-10.1007/BF00130396 Predicting the product specificity and coupling of cytochrome P450cam [Elektronische Daten] [Mark Paulsen, Rick Ornstein] Summary: We present an analysis of several molecular dynamics trajectories of substrate-bound cytochrome P450cam. Trajectories were calculated for the native substrate, camphor, as well as for the alternative substrates, norcamphor and thiocamphor. The system modeled consisted of the crystallographically resolved amino acids, the heme group with a single oxygen atom as the distal ligand, the bound substrate, and the crystallographic waters. These trajectories of the presumptive ferryl oxygen intermediate were used to predict regiospecificity of hydroxylation and coupling between NADH consumption and product formation. Simple geometric criteria in combination with electronic considerations were used to calculate the probability of hydroxylation at specific sites on the substrate. We found that for all the cases examined, the predicted product ratios were in good agreement with the experimentally observed values. We also determined that these simple geometric criteria can be used to predict the degree of coupling between NADH consumption and product formation for a given substrate, which was in good agreement with the experimental values. ESCOM Science Publishers B.V., 1992 Enzyme redesign nationallicence Protein simulations nationallicence Pseudomonas putida nationallicence Paulsen Mark Pacific Northwest Laboratory, Molecular Science Research Center, Box 999 Mail Stop K1-90, 99352, Richland, WA, U.S.A. aut Ornstein Rick Pacific Northwest Laboratory, Molecular Science Research Center, Box 999 Mail Stop K1-90, 99352, Richland, WA, U.S.A. aut Journal of Computer-Aided Molecular Design Kluwer Academic Publishers 6/5(1992-10-01), 449-460 0920-654X 6:5<449 1992 6 10822 https://doi.org/10.1007/BF00130396 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/BF00130396 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Paulsen Mark Pacific Northwest Laboratory, Molecular Science Research Center, Box 999 Mail Stop K1-90, 99352, Richland, WA, U.S.A aut NATIONALLICENCE 700 1- Ornstein Rick Pacific Northwest Laboratory, Molecular Science Research Center, Box 999 Mail Stop K1-90, 99352, Richland, WA, U.S.A aut NATIONALLICENCE 773 0- Journal of Computer-Aided Molecular Design Kluwer Academic Publishers 6/5(1992-10-01), 449-460 0920-654X 6:5<449 1992 6 10822 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer