Iron in PDB 4o4p: Structure of P450 BM3 A82F F87V in Complex with S-Omeprazol

All present enzymatic activity of Structure of P450 BM3 A82F F87V in Complex with S-Omeprazol:
1.14.14.1; 1.6.2.4;

The structure of Structure of P450 BM3 A82F F87V in Complex with S-Omeprazol, PDB code: 4o4p was solved by D.Leys, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	66.00 / 1.83
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	59.420, 132.880, 147.490, 90.00, 90.00, 90.00
R / Rfree (%)	18.6 / 22.1

The binding sites of Iron atom in the Structure of P450 BM3 A82F F87V in Complex with S-Omeprazol (pdb code 4o4p). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Structure of P450 BM3 A82F F87V in Complex with S-Omeprazol, PDB code: 4o4p:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Structure of P450 BM3 A82F F87V in Complex with S-Omeprazol


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Structure of P450 BM3 A82F F87V in Complex with S-Omeprazol within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe501 b:14.9 occ:1.00 FE A:HEM501 0.0 14.9 1.0 NC A:HEM501 2.0 15.6 1.0 NB A:HEM501 2.1 14.4 1.0 NA A:HEM501 2.1 14.8 1.0 ND A:HEM501 2.1 13.4 1.0 SG A:CYS400 2.4 16.0 1.0 C4B A:HEM501 3.0 13.0 1.0 C4C A:HEM501 3.0 14.8 1.0 C1D A:HEM501 3.1 12.9 1.0 C4A A:HEM501 3.1 14.3 1.0 C1B A:HEM501 3.1 14.9 1.0 C1A A:HEM501 3.1 13.3 1.0 C1C A:HEM501 3.1 13.4 1.0 C4D A:HEM501 3.1 13.6 1.0 CB A:CYS400 3.3 13.3 1.0 CHC A:HEM501 3.4 13.3 1.0 CHD A:HEM501 3.4 13.4 1.0 CHB A:HEM501 3.4 14.9 1.0 CHA A:HEM501 3.5 12.8 1.0 O A:HOH605 3.6 16.3 1.0 CA A:CYS400 4.0 13.3 1.0 C1 A:1C6502 4.2 21.4 1.0 C3C A:HEM501 4.3 14.0 1.0 C3B A:HEM501 4.3 12.2 1.0 C3A A:HEM501 4.3 14.9 1.0 C2C A:HEM501 4.3 13.4 1.0 C2A A:HEM501 4.3 13.1 1.0 C2D A:HEM501 4.3 15.2 1.0 C2B A:HEM501 4.3 12.4 1.0 C3D A:HEM501 4.3 15.1 1.0 C A:CYS400 4.8 16.0 1.0 N A:GLY402 4.8 17.2 1.0 N A:ILE401 4.9 18.0 1.0 O A:ALA264 4.9 16.0 1.0

Iron binding site 2 out of 2 in the Structure of P450 BM3 A82F F87V in Complex with S-Omeprazol


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Structure of P450 BM3 A82F F87V in Complex with S-Omeprazol within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe501 b:21.1 occ:1.00 FE B:HEM501 0.0 21.1 1.0 NC B:HEM501 2.0 18.5 1.0 NA B:HEM501 2.1 20.2 1.0 NB B:HEM501 2.1 18.1 1.0 ND B:HEM501 2.1 20.1 1.0 SG B:CYS400 2.4 21.7 1.0 C4C B:HEM501 3.1 21.8 1.0 C1C B:HEM501 3.1 19.0 1.0 C1D B:HEM501 3.1 18.3 1.0 C1B B:HEM501 3.1 18.3 1.0 C4B B:HEM501 3.1 20.0 1.0 C1A B:HEM501 3.1 19.7 1.0 C4D B:HEM501 3.1 22.9 1.0 C4A B:HEM501 3.1 20.9 1.0 CHA B:HEM501 3.4 22.1 1.0 O B:HOH606 3.4 26.6 1.0 CHC B:HEM501 3.4 16.8 1.0 CB B:CYS400 3.5 22.6 1.0 CHD B:HEM501 3.5 21.0 1.0 CHB B:HEM501 3.5 17.9 1.0 CA B:CYS400 4.1 21.9 1.0 C1 B:1C6502 4.1 31.5 1.0 C3C B:HEM501 4.3 19.0 1.0 C2C B:HEM501 4.3 19.4 1.0 C3B B:HEM501 4.3 19.6 1.0 C2B B:HEM501 4.3 18.5 1.0 C2A B:HEM501 4.3 22.0 1.0 C2D B:HEM501 4.3 19.1 1.0 C3A B:HEM501 4.4 23.8 1.0 C3D B:HEM501 4.4 15.7 1.0 O B:ALA264 4.8 20.9 1.0 C B:CYS400 4.8 22.2 1.0 N B:GLY402 4.8 22.1 1.0 N B:ILE401 4.9 22.1 1.0

C.F.Butler, C.Peet, K.J.Mclean, M.T.Baynham, R.T.Blankley, K.Fisher, S.E.Rigby, D.Leys, M.W.Voice, A.W.Munro. Human P450-Like Oxidation of Diverse Proton Pump Inhibitor Drugs By 'Gatekeeper' Mutants of Flavocytochrome P450 BM3. Biochem.J. V. 460 247 2014.
ISSN: ISSN 0264-6021
PubMed: 24588219
DOI: 10.1042/BJ20140030