Iron in PDB 2ve3: Retinoic Acid Bound Cyanobacterial CYP120A1

The structure of Retinoic Acid Bound Cyanobacterial CYP120A1, PDB code: 2ve3 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)	19.85 / 2.10
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	141.460, 132.970, 67.420, 90.00, 114.50, 90.00
R / Rfree (%)	22.3 / 26.7

The binding sites of Iron atom in the Retinoic Acid Bound Cyanobacterial CYP120A1 (pdb code 2ve3). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Retinoic Acid Bound Cyanobacterial CYP120A1, PDB code: 2ve3:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Retinoic Acid Bound Cyanobacterial CYP120A1


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Retinoic Acid Bound Cyanobacterial CYP120A1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe1444 b:15.9 occ:1.00 FE A:HEM1444 0.0 15.9 1.0 NB A:HEM1444 2.0 13.5 1.0 NC A:HEM1444 2.1 14.2 1.0 ND A:HEM1444 2.1 15.5 1.0 NA A:HEM1444 2.1 14.5 1.0 SG A:CYS391 2.6 15.6 1.0 C4B A:HEM1444 3.0 13.1 1.0 C1B A:HEM1444 3.1 12.5 1.0 C1C A:HEM1444 3.1 13.0 1.0 C4C A:HEM1444 3.1 14.9 1.0 C1D A:HEM1444 3.1 14.7 1.0 CB A:CYS391 3.1 17.1 1.0 C4A A:HEM1444 3.1 14.6 1.0 C4D A:HEM1444 3.1 15.8 1.0 C1A A:HEM1444 3.1 15.8 1.0 CHC A:HEM1444 3.4 14.3 1.0 CHD A:HEM1444 3.4 15.5 1.0 CHB A:HEM1444 3.5 15.0 1.0 CHA A:HEM1444 3.5 15.3 1.0 CA A:CYS391 3.8 17.9 1.0 C3B A:HEM1444 4.3 12.2 1.0 C2B A:HEM1444 4.3 12.9 1.0 C2C A:HEM1444 4.3 13.3 1.0 C3C A:HEM1444 4.3 14.0 1.0 C3A A:HEM1444 4.3 15.6 1.0 C2D A:HEM1444 4.3 16.1 1.0 C2A A:HEM1444 4.4 16.5 1.0 C3D A:HEM1444 4.4 14.4 1.0 C16 A:REA1445 4.4 10.6 1.0 C17 A:REA1445 4.5 9.7 1.0 N A:LEU392 4.6 19.4 1.0 C A:CYS391 4.7 18.8 1.0 N A:GLY393 4.7 20.3 1.0 C1 A:REA1445 4.9 9.6 1.0 C2 A:REA1445 4.9 9.2 1.0 N A:CYS391 5.0 18.3 1.0

Iron binding site 2 out of 2 in the Retinoic Acid Bound Cyanobacterial CYP120A1


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Retinoic Acid Bound Cyanobacterial CYP120A1 within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe1444 b:19.7 occ:1.00 FE B:HEM1444 0.0 19.7 1.0 NC B:HEM1444 2.0 16.4 1.0 ND B:HEM1444 2.1 17.5 1.0 NA B:HEM1444 2.1 18.0 1.0 NB B:HEM1444 2.1 18.5 1.0 SG B:CYS391 2.3 22.4 1.0 C4C B:HEM1444 3.0 17.4 1.0 C1D B:HEM1444 3.0 17.4 1.0 C4A B:HEM1444 3.1 18.6 1.0 C1C B:HEM1444 3.1 18.3 1.0 C1B B:HEM1444 3.1 16.5 1.0 C4D B:HEM1444 3.2 18.9 1.0 C1A B:HEM1444 3.2 19.4 1.0 C4B B:HEM1444 3.2 17.7 1.0 CHD B:HEM1444 3.3 17.0 1.0 CB B:CYS391 3.3 23.1 1.0 CHB B:HEM1444 3.4 18.1 1.0 CHC B:HEM1444 3.5 16.9 1.0 CHA B:HEM1444 3.6 18.3 1.0 CA B:CYS391 3.9 23.7 1.0 C3C B:HEM1444 4.2 16.4 1.0 C2C B:HEM1444 4.3 18.0 1.0 C2D B:HEM1444 4.3 17.6 1.0 C3A B:HEM1444 4.3 17.8 1.0 C2A B:HEM1444 4.4 18.3 1.0 C3D B:HEM1444 4.4 18.8 1.0 C2B B:HEM1444 4.4 17.4 1.0 C16 B:REA1445 4.4 18.5 1.0 C3B B:HEM1444 4.4 18.5 1.0 N B:LEU392 4.5 24.5 1.0 C B:CYS391 4.6 24.1 1.0 N B:GLY393 4.7 24.3 1.0 C17 B:REA1445 4.8 20.5 1.0 CG2 B:THR258 4.9 18.1 1.0 C2 B:REA1445 5.0 17.5 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