Bromine in PDB 6wqt: Xanthomonas Citri Methionyl-Trna Synthetase in Complex with REP3123

All present enzymatic activity of Xanthomonas Citri Methionyl-Trna Synthetase in Complex with REP3123:
6.1.1.10;

The structure of Xanthomonas Citri Methionyl-Trna Synthetase in Complex with REP3123, PDB code: 6wqt was solved by G.F.Mercaldi, C.E.Benedetti, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	42.24 / 1.65
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	76.335, 84.478, 96.268, 90, 90, 90
R / Rfree (%)	20.2 / 23.1

The structure of Xanthomonas Citri Methionyl-Trna Synthetase in Complex with REP3123 also contains other interesting chemical elements:

Zinc

(Zn)

1 atom

The binding sites of Bromine atom in the Xanthomonas Citri Methionyl-Trna Synthetase in Complex with REP3123 (pdb code 6wqt). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the Xanthomonas Citri Methionyl-Trna Synthetase in Complex with REP3123, PDB code: 6wqt:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the Xanthomonas Citri Methionyl-Trna Synthetase in Complex with REP3123


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Xanthomonas Citri Methionyl-Trna Synthetase in Complex with REP3123 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br602 b:56.3 occ:1.00 BR1 A:U81602 0.0 56.3 1.0 C6 A:U81602 1.9 54.0 1.0 C5 A:U81602 2.9 42.5 1.0 C7 A:U81602 2.9 45.4 1.0 CE3 A:TRP253 3.3 37.1 1.0 CZ3 A:TRP253 3.4 42.5 1.0 CZ A:PHE298 3.8 39.4 1.0 CG2 A:VAL252 3.8 42.6 1.0 CE2 A:PHE298 3.9 43.7 1.0 CE1 A:PHE298 3.9 40.1 1.0 CD2 A:PHE298 4.0 37.3 1.0 CD1 A:PHE298 4.1 38.5 1.0 CG A:PHE298 4.1 34.5 1.0 C4 A:U81602 4.2 43.0 1.0 C8 A:U81602 4.2 44.4 1.0 CG1 A:VAL252 4.4 44.0 1.0 O A:VAL252 4.5 31.5 1.0 CA A:TRP253 4.5 33.3 1.0 CD2 A:TRP253 4.6 37.9 1.0 C A:VAL252 4.6 29.2 1.0 CH2 A:TRP253 4.7 43.1 1.0 C3 A:U81602 4.7 40.5 1.0 CB A:ALA256 4.7 27.5 1.0 CB A:VAL252 4.7 37.7 1.0 N A:TRP253 4.7 31.2 1.0 CB A:PHE298 5.0 32.3 1.0

Bromine binding site 2 out of 2 in the Xanthomonas Citri Methionyl-Trna Synthetase in Complex with REP3123


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Xanthomonas Citri Methionyl-Trna Synthetase in Complex with REP3123 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br602 b:42.4 occ:1.00 BR2 A:U81602 0.0 42.4 1.0 C4 A:U81602 1.9 43.0 1.0 C5 A:U81602 2.9 42.5 1.0 C3 A:U81602 2.9 40.5 1.0 O1 A:U81602 3.0 39.3 1.0 OH A:TYR260 3.1 27.0 1.0 N A:LEU11 3.6 26.3 1.0 CZ A:TYR260 3.8 28.6 1.0 CE1 A:HIS299 3.8 28.2 1.0 NE2 A:HIS299 3.9 22.8 1.0 CA A:ALA10 4.0 25.4 1.0 CG A:LEU11 4.1 27.5 1.0 C6 A:U81602 4.2 54.0 1.0 CB A:ALA10 4.2 24.9 1.0 C8 A:U81602 4.2 44.4 1.0 CE1 A:TYR260 4.3 25.5 1.0 C A:ALA10 4.3 24.4 1.0 CB A:LEU11 4.4 24.9 1.0 C2 A:U81602 4.5 39.8 1.0 CD1 A:ILE295 4.5 32.6 1.0 CE2 A:TYR260 4.5 26.0 1.0 CA A:LEU11 4.6 26.7 1.0 C7 A:U81602 4.7 45.4 1.0 O A:LEU11 5.0 28.2 1.0 CD1 A:LEU11 5.0 28.2 1.0

G.F.Mercaldi, M.De Oliveira Andrade, J.De Lima Zanella, A.T.Cordeiro, C.E.Benedetti. Molecular Basis For Diaryldiamine Selectivity and Competition with Trna in A Type-2METHIONYL-Trna Synthetase From A Gram-Negative Bacterium J.Biol.Chem. 2021.
ISSN: ESSN 1083-351X