Iron in PDB 2ve4: Substrate Free Cyanobacterial CYP120A1

The structure of Substrate Free Cyanobacterial CYP120A1, PDB code: 2ve4 was solved by K.Kuhnel, N.Ke, S.G.Sligar, M.A.Schuler, I.Schlichting, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.61 / 2.40
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	153.640, 122.170, 64.920, 90.00, 115.00, 90.00
R / Rfree (%)	23 / 30.4

The binding sites of Iron atom in the Substrate Free Cyanobacterial CYP120A1 (pdb code 2ve4). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Substrate Free Cyanobacterial CYP120A1, PDB code: 2ve4:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Substrate Free Cyanobacterial CYP120A1


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Substrate Free Cyanobacterial CYP120A1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe1442 b:41.0 occ:1.00 FE A:HEM1442 0.0 41.0 1.0 NC A:HEM1442 1.9 38.5 1.0 ND A:HEM1442 2.0 37.1 1.0 NB A:HEM1442 2.1 36.5 1.0 NA A:HEM1442 2.2 39.0 1.0 SG A:CYS391 2.4 41.2 1.0 C4C A:HEM1442 2.9 39.6 1.0 C1D A:HEM1442 3.0 39.4 1.0 C1C A:HEM1442 3.0 37.5 1.0 C4D A:HEM1442 3.1 39.3 1.0 C4B A:HEM1442 3.1 37.2 1.0 C1A A:HEM1442 3.2 38.5 1.0 C1B A:HEM1442 3.2 38.1 1.0 C4A A:HEM1442 3.2 38.9 1.0 CHD A:HEM1442 3.2 39.2 1.0 CB A:CYS391 3.4 42.1 1.0 CHA A:HEM1442 3.5 39.5 1.0 CHC A:HEM1442 3.5 38.3 1.0 CHB A:HEM1442 3.6 39.5 1.0 CA A:CYS391 4.0 41.7 1.0 C3C A:HEM1442 4.1 39.4 1.0 O A:ALA254 4.2 44.0 1.0 C2C A:HEM1442 4.2 38.4 1.0 C2D A:HEM1442 4.3 39.5 1.0 C3D A:HEM1442 4.3 40.8 1.0 C2B A:HEM1442 4.4 36.2 1.0 C3B A:HEM1442 4.4 37.7 1.0 C2A A:HEM1442 4.4 41.0 1.0 C3A A:HEM1442 4.4 40.7 1.0 N A:GLY393 4.8 43.0 1.0 C A:CYS391 4.8 41.8 1.0 N A:LEU392 4.8 41.6 1.0 O A:HOH2077 5.0 52.7 1.0

Iron binding site 2 out of 2 in the Substrate Free Cyanobacterial CYP120A1


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Substrate Free Cyanobacterial CYP120A1 within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe1443 b:40.8 occ:1.00 FE B:HEM1443 0.0 40.8 1.0 ND B:HEM1443 2.0 36.2 1.0 NC B:HEM1443 2.0 38.1 1.0 NB B:HEM1443 2.1 36.7 1.0 NA B:HEM1443 2.1 38.6 1.0 SG B:CYS391 2.4 40.3 1.0 C1D B:HEM1443 3.0 37.9 1.0 C4C B:HEM1443 3.0 39.8 1.0 C4D B:HEM1443 3.0 38.7 1.0 C1A B:HEM1443 3.1 37.9 1.0 C1C B:HEM1443 3.1 37.4 1.0 C4B B:HEM1443 3.1 36.9 1.0 C1B B:HEM1443 3.1 37.6 1.0 C4A B:HEM1443 3.2 39.1 1.0 CHD B:HEM1443 3.3 38.2 1.0 CB B:CYS391 3.3 40.5 1.0 CHA B:HEM1443 3.4 37.4 1.0 CHC B:HEM1443 3.5 38.2 1.0 CHB B:HEM1443 3.5 38.1 1.0 O B:HOH2083 3.8 44.2 1.0 CA B:CYS391 3.9 39.6 1.0 O B:ALA254 4.1 45.6 1.0 C2D B:HEM1443 4.2 37.4 1.0 C3D B:HEM1443 4.2 40.2 1.0 C3C B:HEM1443 4.2 39.2 1.0 C2C B:HEM1443 4.3 38.1 1.0 C3B B:HEM1443 4.3 36.3 1.0 C2A B:HEM1443 4.3 39.2 1.0 C2B B:HEM1443 4.3 35.4 1.0 C3A B:HEM1443 4.4 37.8 1.0 C B:CYS391 4.6 39.5 1.0 N B:GLY393 4.6 41.6 1.0 N B:LEU392 4.6 39.2 1.0 C B:ALA254 5.0 45.6 1.0

K.Kuhnel, N.Ke, M.J.Cryle, S.G.Sligar, M.A.Schuler, I.Schlichting. Crystal Structures of Substrate-Free and Retinoic Acid-Bound Cyanobacterial Cytochrome P450 CYP120A1. Biochemistry V. 47 6552 2008.
ISSN: ISSN 0006-2960
PubMed: 18512957
DOI: 10.1021/BI800328S