Iron in PDB 6rqb: CYP121 in Complex with 3-Bromo Dicyclotyrosine

All present enzymatic activity of CYP121 in Complex with 3-Bromo Dicyclotyrosine:
1.14.19.70;

The structure of CYP121 in Complex with 3-Bromo Dicyclotyrosine, PDB code: 6rqb 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)	47.10 / 1.46
Space group	P 65 2 2
Cell size a, b, c (Å), α, β, γ (°)	77.681, 77.681, 263.847, 90.00, 90.00, 120.00
R / Rfree (%)	18.9 / 21.9

The structure of CYP121 in Complex with 3-Bromo Dicyclotyrosine also contains other interesting chemical elements:

Bromine

(Br)

2 atoms

The binding sites of Iron atom in the CYP121 in Complex with 3-Bromo Dicyclotyrosine (pdb code 6rqb). 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 CYP121 in Complex with 3-Bromo Dicyclotyrosine, PDB code: 6rqb:

Iron binding site 1 out of 1 in the CYP121 in Complex with 3-Bromo 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 3-Bromo Dicyclotyrosine within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe405 b:13.9 occ:1.00 FE A:HEM405 0.0 13.9 1.0 ND A:HEM405 1.9 13.5 1.0 NA A:HEM405 2.0 11.8 1.0 NC A:HEM405 2.1 12.6 1.0 NB A:HEM405 2.1 10.8 1.0 SG A:CYS345 2.4 16.3 1.0 O A:HOH545 2.4 21.5 1.0 C4D A:HEM405 2.9 14.1 1.0 C1D A:HEM405 2.9 14.3 1.0 C1A A:HEM405 3.0 11.7 1.0 C4C A:HEM405 3.0 13.3 1.0 C4B A:HEM405 3.0 12.2 1.0 C1B A:HEM405 3.1 13.5 1.0 C4A A:HEM405 3.1 10.0 1.0 C1C A:HEM405 3.1 10.5 1.0 CHA A:HEM405 3.4 12.9 1.0 CHD A:HEM405 3.4 15.0 1.0 CB A:CYS345 3.4 15.3 1.0 CHC A:HEM405 3.4 12.1 1.0 CHB A:HEM405 3.5 11.5 1.0 BR1 A:Q47404 4.1 30.2 0.6 C3D A:HEM405 4.2 17.3 1.0 C2D A:HEM405 4.2 16.2 1.0 CA A:CYS345 4.2 14.8 1.0 C3C A:HEM405 4.2 13.8 1.0 C2A A:HEM405 4.2 14.2 1.0 C3A A:HEM405 4.2 13.9 1.0 C2C A:HEM405 4.2 13.0 1.0 C2B A:HEM405 4.3 11.0 1.0 C3B A:HEM405 4.3 10.5 1.0 OG A:SER237 4.5 13.9 1.0 CD A:PRO346 4.8 17.8 1.0 CB A:SER237 4.8 11.7 1.0 C A:CYS345 5.0 17.7 1.0

S.Rajput, K.J.Mclean, H.Poddar, I.R.Selvam, G.Nagalingam, J.A.Triccas, C.W.Levy, A.W.Munro, C.A.Hutton. Structure-Activity Relationships Ofcyclo(L-Tyrosyl-L-Tyrosine) Derivatives Binding Tomycobacterium TUBERCULOSISCYP121: Iodinated Analogues Promote Shift to High-Spin Adduct. J.Med.Chem. V. 62 9792 2019.
ISSN: ISSN 0022-2623
PubMed: 31618032
DOI: 10.1021/ACS.JMEDCHEM.9B01199