Iron in PDB 6csd: V308E Mutant of Cytochrome P450 2D6 Complexed with Prinomastat

All present enzymatic activity of V308E Mutant of Cytochrome P450 2D6 Complexed with Prinomastat:
1.14.14.1;

The structure of V308E Mutant of Cytochrome P450 2D6 Complexed with Prinomastat, PDB code: 6csd was solved by Y.T.Yang, K.Fujita, P.F.Wang, S.C.Im, N.M.Pearl, J.Meagher, J.Stuckey, L.Waskell, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.06 / 2.39
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	57.472, 126.527, 192.258, 90.00, 90.00, 90.00
R / Rfree (%)	19.8 / 23.6

The structure of V308E Mutant of Cytochrome P450 2D6 Complexed with Prinomastat also contains other interesting chemical elements:

Zinc

(Zn)

6 atoms

The binding sites of Iron atom in the V308E Mutant of Cytochrome P450 2D6 Complexed with Prinomastat (pdb code 6csd). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the V308E Mutant of Cytochrome P450 2D6 Complexed with Prinomastat, PDB code: 6csd:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the V308E Mutant of Cytochrome P450 2D6 Complexed with Prinomastat


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of V308E Mutant of Cytochrome P450 2D6 Complexed with Prinomastat within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe601 b:23.4 occ:1.00 FE A:HEM601 0.0 23.4 1.0 NC A:HEM601 2.0 23.5 1.0 NA A:HEM601 2.0 23.5 1.0 NB A:HEM601 2.1 29.7 1.0 ND A:HEM601 2.1 25.1 1.0 N2 A:PN0602 2.2 22.7 1.0 SG A:CYS443 2.4 19.9 1.0 C4C A:HEM601 3.0 30.2 1.0 C13 A:PN0602 3.0 31.7 1.0 C1C A:HEM601 3.0 28.4 1.0 C4B A:HEM601 3.0 30.0 1.0 C1A A:HEM601 3.1 27.5 1.0 C4A A:HEM601 3.1 25.4 1.0 C1D A:HEM601 3.1 25.4 1.0 C1B A:HEM601 3.1 23.0 1.0 C4D A:HEM601 3.1 27.0 1.0 C14 A:PN0602 3.2 27.4 1.0 CB A:CYS443 3.2 23.8 1.0 CHD A:HEM601 3.4 26.0 1.0 CHC A:HEM601 3.4 24.7 1.0 CHB A:HEM601 3.4 22.9 1.0 CHA A:HEM601 3.4 24.0 1.0 CA A:CYS443 4.0 23.1 1.0 C3C A:HEM601 4.2 33.4 1.0 C2C A:HEM601 4.3 28.0 1.0 C2A A:HEM601 4.3 23.9 1.0 C3B A:HEM601 4.3 30.4 1.0 C3A A:HEM601 4.3 28.7 1.0 C2B A:HEM601 4.3 25.3 1.0 C2D A:HEM601 4.3 26.3 1.0 C3D A:HEM601 4.3 27.2 1.0 C12 A:PN0602 4.4 31.4 1.0 C15 A:PN0602 4.5 31.7 1.0 N A:GLY445 4.7 27.0 1.0 C A:CYS443 4.7 22.0 1.0 CG2 A:THR309 4.9 31.3 1.0 N A:LEU444 4.9 21.1 1.0 C11 A:PN0602 5.0 28.1 1.0

Iron binding site 2 out of 2 in the V308E Mutant of Cytochrome P450 2D6 Complexed with Prinomastat


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of V308E Mutant of Cytochrome P450 2D6 Complexed with Prinomastat within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe601 b:23.4 occ:1.00 FE B:HEM601 0.0 23.4 1.0 NC B:HEM601 2.0 30.1 1.0 NA B:HEM601 2.0 23.3 1.0 NB B:HEM601 2.0 29.6 1.0 ND B:HEM601 2.1 32.0 1.0 N2 B:PN0602 2.2 27.5 1.0 SG B:CYS443 2.5 21.2 1.0 C1C B:HEM601 3.0 28.6 1.0 C4B B:HEM601 3.0 30.6 1.0 C1A B:HEM601 3.0 25.1 1.0 C4D B:HEM601 3.0 28.9 1.0 C14 B:PN0602 3.0 34.1 1.0 C4A B:HEM601 3.1 30.4 1.0 C4C B:HEM601 3.1 31.8 1.0 C1B B:HEM601 3.1 26.9 1.0 C1D B:HEM601 3.1 28.8 1.0 C13 B:PN0602 3.3 35.1 1.0 CB B:CYS443 3.3 24.1 1.0 CHC B:HEM601 3.3 31.9 1.0 CHA B:HEM601 3.3 25.6 1.0 CHB B:HEM601 3.5 28.2 1.0 CHD B:HEM601 3.5 30.2 1.0 CA B:CYS443 4.1 24.3 1.0 C2C B:HEM601 4.2 28.4 1.0 C2A B:HEM601 4.2 31.6 1.0 C3B B:HEM601 4.2 34.5 1.0 C3D B:HEM601 4.3 28.6 1.0 C3C B:HEM601 4.3 33.3 1.0 C3A B:HEM601 4.3 34.3 1.0 C2B B:HEM601 4.3 25.5 1.0 C2D B:HEM601 4.3 30.8 1.0 C15 B:PN0602 4.4 33.0 1.0 C12 B:PN0602 4.5 35.3 1.0 N B:GLY445 4.7 24.9 1.0 C B:CYS443 4.8 23.6 1.0 N B:LEU444 4.8 23.9 1.0 CG2 B:THR309 4.9 30.2 1.0 C11 B:PN0602 5.0 31.6 1.0

Y.T.Yang, F.Fujita, P.F.Wang, S.C.Im, N.M.Pearl, J.Meagher, J.Stuckey, L.Waskell. Characteristic Conformational Changes on the Distal and Proximal Surfaces of Cytochrome P450 2D6 in Response to Substrate Binding To Be Published.