Iron in PDB 1nr6: Microsomal Cytochrome P450 2C5/3LVDH Complex with Diclofenac

All present enzymatic activity of Microsomal Cytochrome P450 2C5/3LVDH Complex with Diclofenac:
1.14.14.1;

The structure of Microsomal Cytochrome P450 2C5/3LVDH Complex with Diclofenac, PDB code: 1nr6 was solved by M.R.Wester, E.F.Johnson, C.D.Stout, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 2.10
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	73.940, 130.020, 172.780, 90.00, 90.00, 90.00
R / Rfree (%)	23.1 / 26.8

The structure of Microsomal Cytochrome P450 2C5/3LVDH Complex with Diclofenac also contains other interesting chemical elements:

Chlorine

(Cl)

2 atoms

The binding sites of Iron atom in the Microsomal Cytochrome P450 2C5/3LVDH Complex with Diclofenac (pdb code 1nr6). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total only one binding site of Iron was determined in the Microsomal Cytochrome P450 2C5/3LVDH Complex with Diclofenac, PDB code: 1nr6:

Iron binding site 1 out of 1 in the Microsomal Cytochrome P450 2C5/3LVDH Complex with Diclofenac


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Microsomal Cytochrome P450 2C5/3LVDH Complex with Diclofenac within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe500 b:28.7 occ:1.00 FE A:HEM500 0.0 28.7 1.0 ND A:HEM500 2.0 31.4 1.0 NA A:HEM500 2.0 27.8 1.0 NC A:HEM500 2.0 28.6 1.0 NB A:HEM500 2.1 22.2 1.0 SG A:CYS432 2.4 33.4 1.0 C1D A:HEM500 3.0 33.3 1.0 C1C A:HEM500 3.0 27.3 1.0 C4B A:HEM500 3.0 23.6 1.0 C4D A:HEM500 3.0 32.3 1.0 C4A A:HEM500 3.0 27.9 1.0 C1A A:HEM500 3.0 27.8 1.0 C4C A:HEM500 3.1 29.5 1.0 C1B A:HEM500 3.1 22.1 1.0 CHC A:HEM500 3.3 24.0 1.0 CB A:CYS432 3.3 31.7 1.0 CHD A:HEM500 3.3 28.9 1.0 CHB A:HEM500 3.4 24.0 1.0 CHA A:HEM500 3.4 28.8 1.0 CA A:CYS432 4.0 33.0 1.0 C2D A:HEM500 4.2 31.0 1.0 C2C A:HEM500 4.2 29.7 1.0 C3D A:HEM500 4.2 33.5 1.0 C3A A:HEM500 4.2 26.7 1.0 C3B A:HEM500 4.2 23.3 1.0 C3C A:HEM500 4.2 31.3 1.0 C2A A:HEM500 4.3 28.7 1.0 C2B A:HEM500 4.3 21.2 1.0 O A:ALA294 4.3 37.1 1.0 C5 A:DIF501 4.4 65.5 1.0 CB A:ALA294 4.6 36.7 1.0 C A:CYS432 4.7 33.3 1.0 N A:VAL433 4.7 34.3 1.0 C6 A:DIF501 4.7 65.6 1.0 N A:GLY434 4.8 35.3 1.0 C A:ALA294 4.9 36.4 1.0

M.R.Wester, E.F.Johnson, C.Marques-Soares, S.Dijols, P.M.Dansette, D.Mansuy, C.D.Stout. Structure of Mammalian Cytochrome P450 2C5 Complexed with Diclofenac at 2.1 A Resolution: Evidence For An Induced Fit Model of Substrate Binding Biochemistry V. 42 9335 2003.
ISSN: ISSN 0006-2960
PubMed: 12899620
DOI: 10.1021/BI034556L