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-Structure paper
Title | Insights into regioselective metabolism of mefenamic acid by cytochrome P450 BM3 mutants through crystallography, docking, molecular dynamics, and free energy calculations. |
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Journal, issue, pages | Proteins, Vol. 84, Page 383-396, Year 2016 |
Publish date | Oct 15, 2015 (structure data deposition date) |
Authors | Capoferri, L. / Leth, R. / Ter Haar, E. / Mohanty, A.K. / Grootenhuis, P.D. / Vottero, E. / Commandeur, J.N. / Vermeulen, N.P. / Jrgensen, F.S. / Olsen, L. / Geerke, D.P. |
External links | Proteins / PubMed:26757175 |
Methods | X-ray diffraction |
Resolution | 2.23 Å |
Structure data | PDB-5e9z: |
Chemicals | ChemComp-FE2: ChemComp-PP9: ChemComp-DTT: ChemComp-HOH: |
Source |
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Keywords | OXIDOREDUCTASE / metabolism / molecular dynamics / free energy calculations / thermodynamic integration |