Iron in PDB 3psx: Crystal Structure of the KT2 Mutant of Cytochrome P450 BM3

All present enzymatic activity of Crystal Structure of the KT2 Mutant of Cytochrome P450 BM3:
1.14.14.1;

The structure of Crystal Structure of the KT2 Mutant of Cytochrome P450 BM3, PDB code: 3psx was solved by W.Yang, C.J.C.Whitehouse, J.A.Yorke, S.G.Bell, W.Zhou, M.Bartlam, L.L.Wong, Z.Rao, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.77 / 1.90
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	58.856, 146.101, 63.650, 90.00, 97.27, 90.00
R / Rfree (%)	17.5 / 22.4

The binding sites of Iron atom in the Crystal Structure of the KT2 Mutant of Cytochrome P450 BM3 (pdb code 3psx). 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 the KT2 Mutant of Cytochrome P450 BM3, PDB code: 3psx:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Crystal Structure of the KT2 Mutant of Cytochrome P450 BM3


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 the KT2 Mutant of Cytochrome P450 BM3 within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe482 b:18.2 occ:1.00 FE A:HEM482 0.0 18.2 1.0 NC A:HEM482 2.0 14.8 1.0 NB A:HEM482 2.0 18.9 1.0 ND A:HEM482 2.0 18.6 1.0 NA A:HEM482 2.1 17.0 1.0 SG A:CYS400 2.3 17.3 1.0 O A:HOH868 2.6 35.4 1.0 C1D A:HEM482 3.0 15.7 1.0 C4C A:HEM482 3.0 14.9 1.0 C1B A:HEM482 3.0 19.0 1.0 C1C A:HEM482 3.0 17.5 1.0 C4B A:HEM482 3.1 17.6 1.0 C4D A:HEM482 3.1 18.4 1.0 C4A A:HEM482 3.1 15.2 1.0 C1A A:HEM482 3.1 16.4 1.0 CB A:CYS400 3.3 16.0 1.0 CHB A:HEM482 3.4 16.9 1.0 CHC A:HEM482 3.4 18.1 1.0 CHD A:HEM482 3.4 14.1 1.0 CHA A:HEM482 3.5 15.4 1.0 CA A:CYS400 4.0 16.4 1.0 O A:HOH869 4.2 38.9 1.0 C3B A:HEM482 4.2 21.9 1.0 C3C A:HEM482 4.2 12.9 1.0 C2D A:HEM482 4.3 16.5 1.0 C2B A:HEM482 4.3 20.8 1.0 C3D A:HEM482 4.3 17.9 1.0 C2C A:HEM482 4.3 15.0 1.0 C3A A:HEM482 4.3 13.7 1.0 C2A A:HEM482 4.4 13.1 1.0 N A:GLY402 4.7 19.1 1.0 C A:CYS400 4.7 17.9 1.0 O A:ALA264 4.9 29.7 1.0 N A:ILE401 4.9 17.4 1.0

Iron binding site 2 out of 2 in the Crystal Structure of the KT2 Mutant of Cytochrome P450 BM3


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 the KT2 Mutant of Cytochrome P450 BM3 within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe482 b:19.8 occ:1.00 FE B:HEM482 0.0 19.8 1.0 NA B:HEM482 2.0 19.4 1.0 ND B:HEM482 2.1 18.1 1.0 NC B:HEM482 2.1 20.1 1.0 NB B:HEM482 2.1 17.3 1.0 SG B:CYS400 2.3 19.6 1.0 O B:HOH870 2.6 46.9 1.0 C4D B:HEM482 3.1 19.1 1.0 C1A B:HEM482 3.1 20.3 1.0 C4B B:HEM482 3.1 19.8 1.0 C1D B:HEM482 3.1 20.3 1.0 C4A B:HEM482 3.1 22.1 1.0 C1C B:HEM482 3.1 19.2 1.0 C4C B:HEM482 3.1 19.9 1.0 C1B B:HEM482 3.1 20.0 1.0 CB B:CYS400 3.3 17.1 1.0 CHA B:HEM482 3.4 20.1 1.0 CHC B:HEM482 3.4 20.6 1.0 CHD B:HEM482 3.5 16.1 1.0 CHB B:HEM482 3.5 19.4 1.0 CA B:CYS400 3.9 17.4 1.0 C3A B:HEM482 4.3 18.7 1.0 C3D B:HEM482 4.3 16.6 1.0 C3C B:HEM482 4.3 21.6 1.0 C2A B:HEM482 4.3 17.4 1.0 C3B B:HEM482 4.3 16.5 1.0 C2D B:HEM482 4.3 18.4 1.0 C2C B:HEM482 4.3 21.0 1.0 C2B B:HEM482 4.4 16.4 1.0 C B:CYS400 4.8 17.9 1.0 O B:ALA264 4.8 30.6 1.0 CE2 B:PHE87 4.8 35.9 1.0 CB B:ALA264 4.9 29.7 1.0 N B:GLY402 4.9 17.0 1.0 N B:ILE401 4.9 17.1 1.0

C.J.C.Whitehouse, W.Yang, J.A.Yorke, H.G.Tufton, L.C.Ogilvie, S.G.Bell, W.Zhou, M.Bartlam, Z.Rao, L.L.Wong. Structure, Electronic Properties and Catalytic Behaviour of An Activity-Enhancing CYP102A1 (P450(BM3)) Variant Dalton Trans V. 40 10383 2011.
ISSN: ISSN 1477-9226
PubMed: 21603690
DOI: 10.1039/C1DT10098J