Iron in PDB 4kew: Structure of the A82F BM3 Heme Domain in Complex with Omeprazole

All present enzymatic activity of Structure of the A82F BM3 Heme Domain in Complex with Omeprazole:
1.14.14.1; 1.6.2.4;

The structure of Structure of the A82F BM3 Heme Domain in Complex with Omeprazole, PDB code: 4kew was solved by D.Leys, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	64.75 / 1.89
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	59.430, 129.510, 145.090, 90.00, 90.00, 90.00
R / Rfree (%)	18.8 / 23.7

The binding sites of Iron atom in the Structure of the A82F BM3 Heme Domain in Complex with Omeprazole (pdb code 4kew). 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 the A82F BM3 Heme Domain in Complex with Omeprazole, PDB code: 4kew:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Structure of the A82F BM3 Heme Domain in Complex with Omeprazole


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Structure of the A82F BM3 Heme Domain in Complex with Omeprazole within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe501 b:11.9 occ:1.00 FE A:HEM501 0.0 11.9 1.0 NB A:HEM501 2.0 8.9 1.0 ND A:HEM501 2.0 9.2 1.0 NC A:HEM501 2.1 11.5 1.0 NA A:HEM501 2.1 12.8 1.0 SG A:CYS400 2.3 11.6 1.0 C1D A:HEM501 3.0 6.7 1.0 C4D A:HEM501 3.0 11.8 1.0 C4C A:HEM501 3.0 10.9 1.0 C4A A:HEM501 3.1 12.5 1.0 C4B A:HEM501 3.1 12.6 1.0 C1B A:HEM501 3.1 14.1 1.0 C1C A:HEM501 3.1 10.7 1.0 C1A A:HEM501 3.1 10.7 1.0 CB A:CYS400 3.3 11.0 1.0 CHD A:HEM501 3.4 10.0 1.0 CHB A:HEM501 3.4 10.9 1.0 CHC A:HEM501 3.4 9.9 1.0 CHA A:HEM501 3.5 10.5 1.0 O A:HOH756 3.6 25.3 1.0 CA A:CYS400 3.9 11.5 1.0 C1 A:1C6502 4.1 41.3 1.0 C2D A:HEM501 4.2 7.5 1.0 C3D A:HEM501 4.3 11.3 1.0 C3B A:HEM501 4.3 7.3 1.0 C3C A:HEM501 4.3 12.5 1.0 C2C A:HEM501 4.3 13.5 1.0 C2B A:HEM501 4.3 8.1 1.0 C3A A:HEM501 4.3 12.4 1.0 C2A A:HEM501 4.4 11.9 1.0 C A:CYS400 4.8 12.5 1.0 N A:GLY402 4.8 12.2 1.0 O A:ALA264 4.9 14.1 1.0 N A:ILE401 4.9 12.3 1.0 CE1 A:PHE87 5.0 18.1 0.5

Iron binding site 2 out of 2 in the Structure of the A82F BM3 Heme Domain in Complex with Omeprazole


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Structure of the A82F BM3 Heme Domain in Complex with Omeprazole within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe501 b:17.6 occ:1.00 FE B:HEM501 0.0 17.6 1.0 NA B:HEM501 2.1 19.5 1.0 NB B:HEM501 2.1 14.8 1.0 NC B:HEM501 2.1 14.6 1.0 ND B:HEM501 2.2 16.8 1.0 SG B:CYS400 2.3 16.0 1.0 C4B B:HEM501 3.0 12.6 1.0 C4A B:HEM501 3.1 16.5 1.0 C1C B:HEM501 3.1 15.0 1.0 C1A B:HEM501 3.1 17.2 1.0 C1B B:HEM501 3.1 14.4 1.0 C4D B:HEM501 3.1 18.0 1.0 C4C B:HEM501 3.1 14.9 1.0 C1D B:HEM501 3.2 13.7 1.0 CB B:CYS400 3.3 16.1 1.0 CHC B:HEM501 3.4 13.9 1.0 CHA B:HEM501 3.4 18.8 1.0 CHB B:HEM501 3.5 17.7 1.0 CHD B:HEM501 3.5 16.4 1.0 O B:HOH861 3.6 33.6 1.0 C1 B:1C6502 3.9 49.8 1.0 CA B:CYS400 4.0 17.0 1.0 C3B B:HEM501 4.2 14.5 1.0 C2B B:HEM501 4.3 16.8 1.0 C2C B:HEM501 4.3 18.0 1.0 C3C B:HEM501 4.3 17.9 1.0 C3A B:HEM501 4.3 19.4 1.0 C2A B:HEM501 4.4 16.4 1.0 C3D B:HEM501 4.4 15.3 1.0 C2D B:HEM501 4.4 15.8 1.0 CE1 B:PHE87 4.8 30.8 0.5 C B:CYS400 4.8 16.7 1.0 O B:ALA264 4.8 16.1 1.0 N B:GLY402 4.9 17.0 1.0 N B:ILE401 4.9 16.9 1.0

C.F.Butler, C.Peet, A.E.Mason, M.W.Voice, D.Leys, A.W.Munro. Key Mutations Alter the Cytochrome P450 BM3 Conformational Landscape and Remove Inherent Substrate Bias. J.Biol.Chem. V. 288 25387 2013.
ISSN: ISSN 0021-9258
PubMed: 23828198
DOI: 10.1074/JBC.M113.479717