Fluorine in PDB 6rq6: CYP121 in Complex with 3-Fluoro Dicyclotyrosine

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

The structure of CYP121 in Complex with 3-Fluoro Dicyclotyrosine, PDB code: 6rq6 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)	53.54 / 1.42
Space group	P 65 2 2
Cell size a, b, c (Å), α, β, γ (°)	77.890, 77.890, 264.020, 90.00, 90.00, 120.00
R / Rfree (%)	17.2 / 19.1

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

Iron

(Fe)

2 atoms

The binding sites of Fluorine atom in the CYP121 in Complex with 3-Fluoro Dicyclotyrosine (pdb code 6rq6). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the CYP121 in Complex with 3-Fluoro Dicyclotyrosine, PDB code: 6rq6:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the CYP121 in Complex with 3-Fluoro Dicyclotyrosine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of CYP121 in Complex with 3-Fluoro Dicyclotyrosine within 5.0Å range: probe atom residue distance (Å) B Occ A:F408 b:18.2 occ:0.54 FY A:R2H408 0.0 18.2 0.5 CE1 A:R2H408 1.2 13.4 0.5 CE2 A:R2H408 1.3 11.4 0.5 CZA A:R2H408 2.2 14.2 0.5 CZA A:R2H408 2.3 12.8 0.5 CD1 A:R2H408 2.3 14.1 0.5 CD2 A:R2H408 2.3 10.6 0.5 OAX A:R2H408 2.6 12.8 0.5 OAX A:R2H408 2.6 12.9 0.5 O A:HOH528 2.9 17.1 1.0 CE2 A:R2H408 3.4 13.1 0.5 O A:VAL228 3.4 10.2 1.0 CA A:THR229 3.5 8.5 1.0 CE1 A:R2H408 3.6 16.6 0.5 CGA A:R2H408 3.6 11.2 0.5 CGA A:R2H408 3.6 11.8 0.5 O A:HOH725 3.6 13.7 1.0 CA A:GLY232 3.8 10.6 1.0 O A:THR229 3.9 10.6 1.0 CD2 A:R2H408 4.0 11.1 0.5 C A:VAL228 4.0 10.3 1.0 CD1 A:R2H408 4.0 14.4 0.5 N A:THR229 4.1 9.6 1.0 C A:THR229 4.1 10.4 1.0 CE2 A:PHE168 4.2 11.7 1.0 CZ A:PHE168 4.2 10.3 1.0 N A:ALA233 4.3 9.5 1.0 CG2 A:THR229 4.3 10.9 1.0 CG1 A:VAL228 4.3 13.0 1.0 N A:GLY232 4.3 9.2 1.0 CB A:THR229 4.3 9.1 1.0 CZ3 A:TRP182 4.3 13.4 1.0 C A:GLY232 4.4 10.8 1.0 FY A:R2H408 4.5 15.6 0.5 CBA A:R2H408 4.8 13.9 0.5 CBA A:R2H408 4.9 14.6 0.5

Fluorine binding site 2 out of 2 in the CYP121 in Complex with 3-Fluoro Dicyclotyrosine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of CYP121 in Complex with 3-Fluoro Dicyclotyrosine within 5.0Å range: probe atom residue distance (Å) B Occ A:F408 b:15.6 occ:0.46 FY A:R2H408 0.0 15.6 0.5 CE1 A:R2H408 1.2 16.6 0.5 CE2 A:R2H408 1.3 13.1 0.5 CZA A:R2H408 2.2 12.8 0.5 CD1 A:R2H408 2.3 14.4 0.5 CZA A:R2H408 2.3 14.2 0.5 CD2 A:R2H408 2.3 11.1 0.5 OAX A:R2H408 2.6 12.9 0.5 OAX A:R2H408 2.6 12.8 0.5 OG1 A:THR77 3.1 14.0 1.0 O A:ALA167 3.4 11.2 1.0 CE2 A:R2H408 3.4 11.4 0.5 CG1 A:VAL78 3.5 13.2 1.0 CGA A:R2H408 3.5 11.8 0.5 CE1 A:R2H408 3.6 13.4 0.5 CGA A:R2H408 3.6 11.2 0.5 O A:HOH682 3.9 12.3 1.0 CD2 A:R2H408 4.0 10.6 0.5 O A:HOH685 4.0 19.7 1.0 CD1 A:R2H408 4.0 14.1 0.5 O A:HOH557 4.1 24.3 1.0 CE1 A:PHE168 4.1 12.9 1.0 CZ A:PHE168 4.1 10.3 1.0 C A:ALA167 4.2 9.2 1.0 CE2 A:PHE168 4.4 11.7 1.0 CD1 A:PHE168 4.5 9.6 1.0 CB A:THR77 4.5 13.3 1.0 FY A:R2H408 4.5 18.2 0.5 CB A:ALA167 4.7 11.3 1.0 CD2 A:PHE168 4.8 10.7 1.0 CG A:PHE168 4.8 7.6 1.0 CB A:VAL78 4.8 13.6 1.0 CBA A:R2H408 4.8 14.6 0.5 CBA A:R2H408 4.8 13.9 0.5 NE2 A:GLN385 4.9 13.7 1.0 C A:THR77 4.9 10.7 1.0 CA A:ALA167 4.9 8.5 1.0 CG2 A:VAL78 5.0 13.4 1.0 O A:THR77 5.0 11.6 1.0 NA A:R2H408 5.0 17.6 0.5 NA A:R2H408 5.0 17.2 0.5

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