Bromine 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:

Iron

(Fe)

1 atom

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

Bromine binding site 1 out of 2 in the CYP121 in Complex with 3-Bromo Dicyclotyrosine


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of CYP121 in Complex with 3-Bromo Dicyclotyrosine within 5.0Å range: probe atom residue distance (Å) B Occ A:Br404 b:30.2 occ:0.61 BR1 A:Q47404 0.0 30.2 0.6 C14 A:Q47404 1.9 28.2 0.4 C24 A:Q47404 1.9 27.9 0.6 O A:HOH545 2.4 21.5 1.0 C15 A:Q47404 2.7 30.3 0.4 C02 A:Q47404 2.7 30.8 0.6 O16 A:Q47404 2.8 30.0 0.4 O01 A:Q47404 2.8 30.6 0.6 C23 A:Q47404 2.9 26.9 0.6 C13 A:Q47404 3.0 26.8 0.4 C4D A:HEM405 3.5 14.1 1.0 ND A:HEM405 3.7 13.5 1.0 CHA A:HEM405 3.7 12.9 1.0 NA A:HEM405 3.7 11.8 1.0 C1A A:HEM405 3.7 11.7 1.0 NH2 A:ARG386 3.8 15.1 1.0 C17 A:Q47404 4.0 30.2 0.4 C03 A:Q47404 4.1 30.3 0.6 C3D A:HEM405 4.1 17.3 1.0 FE A:HEM405 4.1 13.9 1.0 CB A:ALA233 4.2 13.3 1.0 C1D A:HEM405 4.2 14.3 1.0 C05 A:Q47404 4.2 28.7 0.6 OG A:SER237 4.3 13.9 1.0 C12 A:Q47404 4.3 28.6 0.4 CZ A:PHE280 4.4 12.5 1.0 C4A A:HEM405 4.5 10.0 1.0 C2A A:HEM405 4.5 14.2 1.0 C2D A:HEM405 4.5 16.2 1.0 C18 A:Q47404 4.7 25.8 0.4 C04 A:Q47404 4.7 25.9 0.6 CE2 A:PHE280 4.7 16.1 1.0 CAD A:HEM405 4.8 19.0 1.0 C3A A:HEM405 4.8 13.9 1.0 CBA A:HEM405 4.9 13.7 1.0 O A:HOH504 5.0 16.2 1.0 CA A:ALA233 5.0 10.6 1.0 C06 A:Q47404 5.0 21.1 0.4 CZ A:ARG386 5.0 11.8 1.0

Bromine binding site 2 out of 2 in the CYP121 in Complex with 3-Bromo Dicyclotyrosine


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of CYP121 in Complex with 3-Bromo Dicyclotyrosine within 5.0Å range: probe atom residue distance (Å) B Occ A:Br404 b:40.0 occ:0.39 BR1 A:Q47404 0.0 40.0 0.4 C17 A:Q47404 1.7 19.6 0.6 C24 A:Q47404 1.8 18.7 0.4 C18 A:Q47404 2.6 16.2 0.6 C15 A:Q47404 2.7 15.1 0.6 C23 A:Q47404 2.7 15.6 0.4 C02 A:Q47404 2.7 15.2 0.4 O01 A:Q47404 2.9 15.7 0.4 O16 A:Q47404 2.9 14.6 0.6 O A:ALA167 3.0 12.7 1.0 OG1 A:THR77 3.0 16.2 1.0 CE2 A:PHE168 3.9 15.0 1.0 CG1 A:VAL78 3.9 19.3 1.0 C12 A:Q47404 3.9 16.2 0.6 C A:ALA167 3.9 10.2 1.0 C14 A:Q47404 4.0 12.6 0.6 CZ A:PHE168 4.0 11.4 1.0 C05 A:Q47404 4.0 16.5 0.4 C03 A:Q47404 4.0 14.3 0.4 O A:HOH734 4.0 22.6 1.0 O A:HOH605 4.0 14.4 1.0 CD2 A:PHE168 4.0 14.7 1.0 NE2 A:GLN385 4.3 15.6 1.0 CE1 A:PHE168 4.3 16.1 1.0 CB A:THR77 4.4 14.5 1.0 C13 A:Q47404 4.4 16.4 0.6 CG A:PHE168 4.4 9.6 1.0 C04 A:Q47404 4.5 17.2 0.4 CD1 A:PHE168 4.5 14.1 1.0 CB A:ALA167 4.6 12.6 1.0 O A:HOH590 4.6 31.9 1.0 N A:PHE168 4.6 10.5 1.0 CA A:PHE168 4.7 9.8 1.0 CA A:ALA167 4.7 10.0 1.0 OE1 A:GLN385 4.8 19.1 1.0 CD A:GLN385 5.0 15.7 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