Iron in PDB 6upg: Crystal Structure of Mycobacterium Tuberculosis CYP121 in Complex with Cyf-4-Ome

All present enzymatic activity of Crystal Structure of Mycobacterium Tuberculosis CYP121 in Complex with Cyf-4-Ome:
1.14.19.70;

The structure of Crystal Structure of Mycobacterium Tuberculosis CYP121 in Complex with Cyf-4-Ome, PDB code: 6upg was solved by R.C.D.Nguyen, Y.Yang, A.Liu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.92 / 1.39
Space group	P 65 2 2
Cell size a, b, c (Å), α, β, γ (°)	77.460, 77.460, 262.588, 90.00, 90.00, 120.00
R / Rfree (%)	18.6 / 19.5

The binding sites of Iron atom in the Crystal Structure of Mycobacterium Tuberculosis CYP121 in Complex with Cyf-4-Ome (pdb code 6upg). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total only one binding site of Iron was determined in the Crystal Structure of Mycobacterium Tuberculosis CYP121 in Complex with Cyf-4-Ome, PDB code: 6upg:

Iron binding site 1 out of 1 in the Crystal Structure of Mycobacterium Tuberculosis CYP121 in Complex with Cyf-4-Ome


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 Mycobacterium Tuberculosis CYP121 in Complex with Cyf-4-Ome within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe401 b:13.4 occ:1.00 FE A:HEM401 0.0 13.4 1.0 NB A:HEM401 2.0 13.3 1.0 NC A:HEM401 2.0 12.3 1.0 ND A:HEM401 2.0 13.3 1.0 NA A:HEM401 2.1 12.2 1.0 SG A:CYS345 2.4 12.1 0.8 C1C A:HEM401 3.0 12.4 1.0 C4B A:HEM401 3.0 12.9 1.0 C4D A:HEM401 3.1 12.7 1.0 C4C A:HEM401 3.1 12.5 1.0 C1A A:HEM401 3.1 11.9 1.0 C1B A:HEM401 3.1 11.7 1.0 C1D A:HEM401 3.1 12.8 1.0 C4A A:HEM401 3.1 11.6 1.0 CB A:CYS345 3.3 13.1 1.0 CHC A:HEM401 3.4 12.6 1.0 CHA A:HEM401 3.4 12.7 1.0 CHB A:HEM401 3.5 11.3 1.0 CHD A:HEM401 3.5 12.9 1.0 CAY A:KEQ402 3.8 17.9 1.0 CA A:CYS345 4.1 13.1 1.0 C2C A:HEM401 4.2 13.4 1.0 C3C A:HEM401 4.2 12.6 1.0 C3B A:HEM401 4.3 12.6 1.0 C2B A:HEM401 4.3 11.2 1.0 C3D A:HEM401 4.3 14.3 1.0 C2A A:HEM401 4.3 12.2 1.0 C3A A:HEM401 4.3 11.3 1.0 C2D A:HEM401 4.3 13.9 1.0 CD A:PRO346 4.7 14.9 1.0 OG A:SER237 4.7 12.1 1.0 C A:CYS345 4.9 14.3 1.0 CB A:SER237 4.9 12.3 1.0 N A:GLY347 5.0 14.6 1.0

R.C.Nguyen, Y.Yang, I.Davis, A.Liu. Substrate-Assisted Hydroxylation and O-Demethylation in the Peroxidase-Like Cytochrome P450 Enzyme CYP121 Acs Catalysis V. 10 1628 2020.
ISSN: ESSN 2155-5435
DOI: 10.1021/ACSCATAL.9B04596