Iron in PDB 6rq3: CYP121 in Complex with 2,6-Dimethyl Dicyclotyrosine

All present enzymatic activity of CYP121 in Complex with 2,6-Dimethyl Dicyclotyrosine:
1.14.19.70;

The structure of CYP121 in Complex with 2,6-Dimethyl Dicyclotyrosine, PDB code: 6rq3 was solved by H.Poddar, C.Levy, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	64.95 / 1.50
Space group	P 65 2 2
Cell size a, b, c (Å), α, β, γ (°)	77.380, 77.380, 263.731, 90.00, 90.00, 120.00
R / Rfree (%)	18.5 / 19.6

The binding sites of Iron atom in the CYP121 in Complex with 2,6-Dimethyl Dicyclotyrosine (pdb code 6rq3). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the CYP121 in Complex with 2,6-Dimethyl Dicyclotyrosine, PDB code: 6rq3:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the CYP121 in Complex with 2,6-Dimethyl Dicyclotyrosine


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of CYP121 in Complex with 2,6-Dimethyl Dicyclotyrosine within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe402 b:10.7 occ:0.60 FE A:HEM402 0.0 10.7 0.6 FE A:HEM402 0.0 10.4 0.4 ND A:HEM402 1.9 11.4 0.6 ND A:HEM402 1.9 9.1 0.4 NA A:HEM402 2.0 11.4 0.4 NA A:HEM402 2.0 9.1 0.6 NB A:HEM402 2.1 9.5 0.4 NC A:HEM402 2.1 9.4 0.6 NC A:HEM402 2.1 10.8 0.4 NB A:HEM402 2.1 10.9 0.6 O A:HOH738 2.3 15.4 1.0 SG A:CYS345 2.3 11.5 1.0 C4D A:HEM402 2.9 11.0 0.6 C1D A:HEM402 2.9 10.9 0.6 C4D A:HEM402 2.9 9.3 0.4 C1D A:HEM402 3.0 9.3 0.4 C1A A:HEM402 3.0 11.1 0.4 C1A A:HEM402 3.0 9.3 0.6 C4B A:HEM402 3.0 9.9 0.4 C4C A:HEM402 3.0 11.0 0.6 C1B A:HEM402 3.0 11.1 0.4 C4B A:HEM402 3.0 10.1 0.6 C4C A:HEM402 3.0 9.8 0.4 C4A A:HEM402 3.0 11.0 0.4 C4A A:HEM402 3.1 9.3 0.6 C1B A:HEM402 3.1 9.8 0.6 C1C A:HEM402 3.1 9.8 0.6 C1C A:HEM402 3.1 10.2 0.4 CB A:CYS345 3.4 11.4 1.0 CHA A:HEM402 3.4 10.6 0.6 CHA A:HEM402 3.4 10.7 0.4 CHD A:HEM402 3.4 13.2 0.6 CHD A:HEM402 3.4 9.9 0.4 CHC A:HEM402 3.4 9.6 0.6 CHB A:HEM402 3.4 13.1 0.4 CHB A:HEM402 3.4 9.9 0.6 CHC A:HEM402 3.4 9.7 0.4 CA A:CYS345 4.2 9.5 1.0 C2D A:HEM402 4.2 12.6 0.6 C3D A:HEM402 4.2 13.1 0.6 C2A A:HEM402 4.2 13.2 0.4 C3A A:HEM402 4.2 12.6 0.4 C3C A:HEM402 4.2 12.0 0.6 C2D A:HEM402 4.2 9.4 0.4 C3D A:HEM402 4.2 10.4 0.4 C2A A:HEM402 4.2 10.3 0.6 C3A A:HEM402 4.2 9.3 0.6 C2C A:HEM402 4.2 11.6 0.6 C3B A:HEM402 4.2 11.8 0.4 C2B A:HEM402 4.2 11.3 0.4 C3C A:HEM402 4.2 11.0 0.4 C3B A:HEM402 4.3 9.3 0.6 C2C A:HEM402 4.3 9.3 0.4 C2B A:HEM402 4.3 10.9 0.6 OG A:SER237 4.6 10.3 1.0 CD A:PRO346 4.9 12.6 1.0 CB A:SER237 4.9 9.9 1.0 C A:CYS345 4.9 12.3 1.0 N A:GLY347 5.0 12.3 1.0

Iron binding site 2 out of 2 in the CYP121 in Complex with 2,6-Dimethyl Dicyclotyrosine


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of CYP121 in Complex with 2,6-Dimethyl Dicyclotyrosine within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe402 b:10.4 occ:0.40 FE A:HEM402 0.0 10.4 0.4 FE A:HEM402 0.0 10.7 0.6 ND A:HEM402 1.9 9.1 0.4 ND A:HEM402 2.0 11.4 0.6 NA A:HEM402 2.0 9.1 0.6 NA A:HEM402 2.0 11.4 0.4 NB A:HEM402 2.1 9.5 0.4 NC A:HEM402 2.1 9.4 0.6 NC A:HEM402 2.1 10.8 0.4 NB A:HEM402 2.1 10.9 0.6 O A:HOH738 2.2 15.4 1.0 SG A:CYS345 2.3 11.5 1.0 C4D A:HEM402 2.9 11.0 0.6 C4D A:HEM402 2.9 9.3 0.4 C1D A:HEM402 2.9 9.3 0.4 C1D A:HEM402 2.9 10.9 0.6 C1A A:HEM402 3.0 11.1 0.4 C1A A:HEM402 3.0 9.3 0.6 C4C A:HEM402 3.0 9.8 0.4 C4B A:HEM402 3.0 9.9 0.4 C4B A:HEM402 3.0 10.1 0.6 C4C A:HEM402 3.0 11.0 0.6 C4A A:HEM402 3.0 9.3 0.6 C1B A:HEM402 3.0 11.1 0.4 C1B A:HEM402 3.0 9.8 0.6 C4A A:HEM402 3.1 11.0 0.4 C1C A:HEM402 3.1 9.8 0.6 C1C A:HEM402 3.1 10.2 0.4 CB A:CYS345 3.4 11.4 1.0 CHA A:HEM402 3.4 10.6 0.6 CHA A:HEM402 3.4 10.7 0.4 CHD A:HEM402 3.4 9.9 0.4 CHD A:HEM402 3.4 13.2 0.6 CHB A:HEM402 3.4 9.9 0.6 CHC A:HEM402 3.4 9.6 0.6 CHB A:HEM402 3.5 13.1 0.4 CHC A:HEM402 3.5 9.7 0.4 CA A:CYS345 4.2 9.5 1.0 C2D A:HEM402 4.2 12.6 0.6 C2D A:HEM402 4.2 9.4 0.4 C3D A:HEM402 4.2 13.1 0.6 C3D A:HEM402 4.2 10.4 0.4 C2A A:HEM402 4.2 13.2 0.4 C2A A:HEM402 4.2 10.3 0.6 C3A A:HEM402 4.2 12.6 0.4 C3A A:HEM402 4.2 9.3 0.6 C3C A:HEM402 4.2 12.0 0.6 C3C A:HEM402 4.2 11.0 0.4 C2C A:HEM402 4.2 11.6 0.6 C3B A:HEM402 4.2 11.8 0.4 C2B A:HEM402 4.3 11.3 0.4 C3B A:HEM402 4.3 9.3 0.6 C2B A:HEM402 4.3 10.9 0.6 C2C A:HEM402 4.3 9.3 0.4 OG A:SER237 4.6 10.3 1.0 CD A:PRO346 4.9 12.6 1.0 CB A:SER237 4.9 9.9 1.0 C A:CYS345 4.9 12.3 1.0

K.Mclean, H.Poddar, C.Levy. N/A N/A.