Chlorine in PDB 6rqd: CYP121 in Complex with 3-Chloro Dicyclotyrosine

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

The structure of CYP121 in Complex with 3-Chloro Dicyclotyrosine, PDB code: 6rqd 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)	67.19 / 1.50
Space group	P 65 2 2
Cell size a, b, c (Å), α, β, γ (°)	77.580, 77.580, 263.721, 90.00, 90.00, 120.00
R / Rfree (%)	20.5 / 23.7

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

Iron

(Fe)

1 atom

The binding sites of Chlorine atom in the CYP121 in Complex with 3-Chloro Dicyclotyrosine (pdb code 6rqd). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the CYP121 in Complex with 3-Chloro Dicyclotyrosine, PDB code: 6rqd:

Chlorine binding site 1 out of 1 in the CYP121 in Complex with 3-Chloro Dicyclotyrosine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of CYP121 in Complex with 3-Chloro Dicyclotyrosine within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl404 b:46.4 occ:1.00 CL1 A:KEW404 0.0 46.4 1.0 C24 A:KEW404 1.7 22.3 1.0 C02 A:KEW404 2.5 27.7 1.0 O01 A:KEW404 2.6 26.0 1.0 C23 A:KEW404 2.7 28.1 1.0 O A:HOH547 2.8 31.1 1.0 NH2 A:ARG386 3.5 13.1 1.0 C03 A:KEW404 3.8 24.8 1.0 C4D A:HEM405 3.9 17.3 1.0 C05 A:KEW404 4.0 26.4 1.0 CHA A:HEM405 4.1 14.0 1.0 C1A A:HEM405 4.1 13.6 1.0 CB A:ALA233 4.1 13.0 1.0 NA A:HEM405 4.2 13.6 1.0 ND A:HEM405 4.3 11.9 1.0 OG A:SER237 4.3 10.9 1.0 C3D A:HEM405 4.3 17.0 1.0 C04 A:KEW404 4.4 26.9 1.0 CZ A:PHE280 4.4 13.0 1.0 O A:HOH510 4.6 16.7 1.0 C1D A:HEM405 4.6 13.5 1.0 FE A:HEM405 4.7 13.3 1.0 CZ A:ARG386 4.7 14.0 1.0 CE2 A:PHE280 4.7 15.0 1.0 C2A A:HEM405 4.8 11.3 1.0 C2D A:HEM405 4.8 19.5 1.0 C11 A:KEW404 4.8 19.6 1.0 C4A A:HEM405 4.8 13.3 1.0 CA A:ALA233 4.9 8.6 1.0 CAD A:HEM405 4.9 24.0 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