Iron in PDB 2gqx: Crystal Structure of Cytochrome P450CAM Mutant (F87W/Y96F/L244A/V247L/C334A) with Pentachlorobenzene

All present enzymatic activity of Crystal Structure of Cytochrome P450CAM Mutant (F87W/Y96F/L244A/V247L/C334A) with Pentachlorobenzene:
1.14.15.1;

The structure of Crystal Structure of Cytochrome P450CAM Mutant (F87W/Y96F/L244A/V247L/C334A) with Pentachlorobenzene, PDB code: 2gqx was solved by Z.Rao, L.L.Wong, F.Xu, S.G.Bell, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	26.00 / 2.10
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	67.033, 62.037, 95.004, 90.00, 89.64, 90.00
R / Rfree (%)	19.3 / 23.6

The structure of Crystal Structure of Cytochrome P450CAM Mutant (F87W/Y96F/L244A/V247L/C334A) with Pentachlorobenzene also contains other interesting chemical elements:

Potassium	(K)	2 atoms
Chlorine	(Cl)	5 atoms

The binding sites of Iron atom in the Crystal Structure of Cytochrome P450CAM Mutant (F87W/Y96F/L244A/V247L/C334A) with Pentachlorobenzene (pdb code 2gqx). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Crystal Structure of Cytochrome P450CAM Mutant (F87W/Y96F/L244A/V247L/C334A) with Pentachlorobenzene, PDB code: 2gqx:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Crystal Structure of Cytochrome P450CAM Mutant (F87W/Y96F/L244A/V247L/C334A) with Pentachlorobenzene


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Crystal Structure of Cytochrome P450CAM Mutant (F87W/Y96F/L244A/V247L/C334A) with Pentachlorobenzene within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe417 b:19.9 occ:1.00 FE A:HEM417 0.0 19.9 1.0 NC A:HEM417 2.0 17.4 1.0 NA A:HEM417 2.0 16.6 1.0 NB A:HEM417 2.0 14.4 1.0 ND A:HEM417 2.1 16.0 1.0 SG A:CYS357 2.2 19.2 1.0 C4B A:HEM417 3.0 14.8 1.0 C1D A:HEM417 3.1 16.3 1.0 C4A A:HEM417 3.1 17.0 1.0 C4C A:HEM417 3.1 18.1 1.0 C4D A:HEM417 3.1 17.0 1.0 C1B A:HEM417 3.1 15.6 1.0 C1C A:HEM417 3.1 17.5 1.0 C1A A:HEM417 3.1 17.4 1.0 CB A:CYS357 3.1 16.7 1.0 CL5 A:5CL1450 3.3 55.7 1.0 CHC A:HEM417 3.4 15.6 1.0 CHD A:HEM417 3.4 19.0 1.0 CHA A:HEM417 3.5 15.0 1.0 CHB A:HEM417 3.5 16.4 1.0 C1 A:5CL1450 3.7 54.8 1.0 CA A:CYS357 4.0 18.0 1.0 C2 A:5CL1450 4.1 55.2 1.0 C3D A:HEM417 4.3 13.8 1.0 C3B A:HEM417 4.3 14.1 1.0 C2B A:HEM417 4.3 15.0 1.0 C2C A:HEM417 4.3 18.2 1.0 C2D A:HEM417 4.3 16.0 1.0 C3C A:HEM417 4.3 19.9 1.0 C3A A:HEM417 4.3 16.4 1.0 C2A A:HEM417 4.3 15.5 1.0 N A:GLY359 4.5 16.9 1.0 C6 A:5CL1450 4.6 55.0 1.0 C A:CYS357 4.6 17.8 1.0 N A:LEU358 4.6 17.8 1.0 CA A:GLY359 4.9 15.3 1.0

Iron binding site 2 out of 2 in the Crystal Structure of Cytochrome P450CAM Mutant (F87W/Y96F/L244A/V247L/C334A) with Pentachlorobenzene


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Crystal Structure of Cytochrome P450CAM Mutant (F87W/Y96F/L244A/V247L/C334A) with Pentachlorobenzene within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe417 b:21.0 occ:1.00 FE B:HEM417 0.0 21.0 1.0 NA B:HEM417 2.0 20.3 1.0 NC B:HEM417 2.0 20.7 1.0 NB B:HEM417 2.1 20.6 1.0 ND B:HEM417 2.1 21.2 1.0 SG B:CYS357 2.2 19.9 1.0 O B:HOH2472 2.6 27.7 1.0 C4A B:HEM417 3.0 19.9 1.0 C4B B:HEM417 3.1 21.6 1.0 C4D B:HEM417 3.1 21.5 1.0 C4C B:HEM417 3.1 20.4 1.0 C1C B:HEM417 3.1 21.0 1.0 C1D B:HEM417 3.1 21.1 1.0 C1B B:HEM417 3.1 19.3 1.0 C1A B:HEM417 3.1 21.6 1.0 CB B:CYS357 3.2 21.5 1.0 CHC B:HEM417 3.4 20.7 1.0 CHA B:HEM417 3.5 20.5 1.0 CHD B:HEM417 3.5 18.9 1.0 CHB B:HEM417 3.5 19.2 1.0 CA B:CYS357 3.9 22.5 1.0 C3D B:HEM417 4.3 21.6 1.0 C2A B:HEM417 4.3 21.2 1.0 C3A B:HEM417 4.3 21.8 1.0 C2C B:HEM417 4.3 22.4 1.0 C3B B:HEM417 4.3 20.8 1.0 C3C B:HEM417 4.3 21.6 1.0 C2D B:HEM417 4.3 21.8 1.0 C2B B:HEM417 4.3 20.7 1.0 N B:LEU358 4.5 21.7 1.0 N B:GLY359 4.6 20.0 1.0 C B:CYS357 4.6 22.1 1.0 O B:HOH2593 4.9 44.2 1.0 O B:HOH2635 4.9 58.8 1.0

F.Xu, S.G.Bell, Z.Rao, L.L.Wong. Structure-Activity Correlations in Pentachlorobenzene Oxidation By Engineered Cytochrome P450CAM Protein Eng.Des.Sel. V. 20 473 2007.
ISSN: ISSN 1741-0126
PubMed: 17962225
DOI: 10.1093/PROTEIN/GZM028