期刊
MOLECULAR INFORMATICS
卷 36, 期 10, 页码 -出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/minf.201700044
关键词
cytochromes P450; CYP 3A4 ligands; conformations; active site access channels; drug-drug interactions
类别
资金
- programme Fellowships L'Oreal-UNESCO For Women in Science
- IBC company (Rennes, France)
We computed the channels of the 3A4 isoform of the cytochrome P450 3A4 (CYP) on the basis of 24 crystal structures extracted from the Protein Data Bank (PDB). We identified three major conformations (denoted C, O1 and O2) using an enhanced version of the CCCPP software that we developed for the present work, while only two conformations (C and O-2) are considered in the literature. We established the flowchart of definition of these three conformations in function of the structural and physicochemical parameters of the ligand. The channels are characterized with qualitative and quantitative parameters, and not only with their surrounding secondary structures as it is usually done in the literature
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