Bromine in PDB 6xqp: Structure of Human D462-E4 Tcr in Complex with Human MR1-5-Op-Ru

The structure of Structure of Human D462-E4 Tcr in Complex with Human MR1-5-Op-Ru, PDB code: 6xqp was solved by W.Awad, J.Rossjohn, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.81 / 2.90
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	101.877, 113.433, 209.606, 90.00, 90.00, 90.00
R / Rfree (%)	19 / 23.5

The structure of Structure of Human D462-E4 Tcr in Complex with Human MR1-5-Op-Ru also contains other interesting chemical elements:

Chlorine	(Cl)	4 atoms
Sodium	(Na)	1 atom

The binding sites of Bromine atom in the Structure of Human D462-E4 Tcr in Complex with Human MR1-5-Op-Ru (pdb code 6xqp). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the Structure of Human D462-E4 Tcr in Complex with Human MR1-5-Op-Ru, PDB code: 6xqp:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the Structure of Human D462-E4 Tcr in Complex with Human MR1-5-Op-Ru


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Structure of Human D462-E4 Tcr in Complex with Human MR1-5-Op-Ru within 5.0Å range: probe atom residue distance (Å) B Occ E:Br301 b:61.4 occ:1.00 N E:TYR52 3.1 31.8 1.0 CB E:TYR52 3.7 32.2 1.0 NZ E:LYS57 3.8 33.0 1.0 CA E:ILE51 3.8 27.0 1.0 C E:ILE51 3.9 32.2 1.0 CA E:TYR52 4.0 26.7 1.0 CD E:LYS57 4.0 33.6 1.0 CD2 E:TYR52 4.1 24.7 1.0 CG A:LEU151 4.2 25.5 1.0 CG1 E:ILE51 4.3 39.0 1.0 CE E:LYS57 4.3 25.4 1.0 N E:SER53 4.3 50.9 1.0 CG E:TYR52 4.4 28.9 1.0 OG E:SER53 4.5 48.8 1.0 O E:PHE50 4.5 39.4 1.0 CD2 A:LEU151 4.6 29.9 1.0 CE2 E:PHE50 4.6 32.7 1.0 CB E:ILE51 4.7 34.5 1.0 C E:TYR52 4.7 36.1 1.0 N E:ILE51 4.7 27.9 1.0 CD2 E:PHE50 4.8 32.9 1.0 CB A:LEU151 4.9 30.0 1.0

Bromine binding site 2 out of 2 in the Structure of Human D462-E4 Tcr in Complex with Human MR1-5-Op-Ru


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Structure of Human D462-E4 Tcr in Complex with Human MR1-5-Op-Ru within 5.0Å range: probe atom residue distance (Å) B Occ G:Br301 b:58.8 occ:1.00 CE G:LYS57 3.2 24.2 1.0 N G:TYR52 3.3 26.2 1.0 CB G:TYR52 3.8 30.6 1.0 CA G:ILE51 4.0 25.7 1.0 CG C:LEU151 4.0 20.7 1.0 C G:ILE51 4.1 32.4 1.0 NZ G:LYS57 4.1 33.0 1.0 CA G:TYR52 4.1 28.2 1.0 CD2 G:TYR52 4.3 31.4 1.0 CG1 G:ILE51 4.4 21.8 1.0 CD G:LYS57 4.4 32.7 1.0 N G:SER53 4.4 31.2 1.0 CE1 G:PHE50 4.5 21.7 1.0 CD1 C:LEU151 4.5 19.3 1.0 CG G:TYR52 4.6 34.5 1.0 CB C:LEU151 4.7 22.6 1.0 O G:PHE50 4.7 30.5 1.0 CB G:ILE51 4.8 21.6 1.0 CD1 G:PHE50 4.8 27.4 1.0 C G:TYR52 4.8 38.1 1.0 CG G:LYS57 4.9 18.3 1.0 CD2 C:LEU151 4.9 22.3 1.0 N G:ILE51 4.9 24.9 1.0

W.Awad, E.W.Meermeier, M.L.Sandoval-Romero, J.Le Nours, A.H.Worley, M.D.Null, L.Liu, J.Mccluskey, D.P.Fairlie, D.M.Lewinsohn, J.Rossjohn. Atypical TRAV1-2 - T Cell Receptor Recognition of the Antigen-Presenting Molecule MR1. J.Biol.Chem. V. 295 14445 2020.
ISSN: ESSN 1083-351X
PubMed: 32817339
DOI: 10.1074/JBC.RA120.015292