Bromine in PDB 4ega: Trypanosoma Brucei Methionyl-Trna Synthetase in Complex with Inhibitor Chem 1320

All present enzymatic activity of Trypanosoma Brucei Methionyl-Trna Synthetase in Complex with Inhibitor Chem 1320:
6.1.1.10;

The structure of Trypanosoma Brucei Methionyl-Trna Synthetase in Complex with Inhibitor Chem 1320, PDB code: 4ega was solved by C.Y.Koh, J.E.Kim, S.Shibata, E.Fan, C.L.M.J.Verlinde, W.G.J.Hol, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.00 / 2.70
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	86.536, 105.921, 207.591, 90.00, 90.00, 90.00
R / Rfree (%)	18.8 / 22.8

The structure of Trypanosoma Brucei Methionyl-Trna Synthetase in Complex with Inhibitor Chem 1320 also contains other interesting chemical elements:

Arsenic

(As)

4 atoms

The binding sites of Bromine atom in the Trypanosoma Brucei Methionyl-Trna Synthetase in Complex with Inhibitor Chem 1320 (pdb code 4ega). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the Trypanosoma Brucei Methionyl-Trna Synthetase in Complex with Inhibitor Chem 1320, PDB code: 4ega:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the Trypanosoma Brucei Methionyl-Trna Synthetase in Complex with Inhibitor Chem 1320


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Trypanosoma Brucei Methionyl-Trna Synthetase in Complex with Inhibitor Chem 1320 within 5.0Å range: probe atom residue distance (Å) B Occ B:Br813 b:80.7 occ:1.00 BR1 B:0P8813 0.0 80.7 1.0 CAU B:0P8813 1.9 59.6 1.0 CAX B:0P8813 2.8 57.1 1.0 CAI B:0P8813 2.8 55.2 1.0 OAS B:0P8813 2.9 51.6 1.0 CE3 B:TRP474 3.4 43.8 1.0 CZ3 B:TRP474 3.7 43.5 1.0 CG B:LEU478 4.0 39.5 1.0 CD2 B:PHE522 4.0 45.3 1.0 CB B:PHE522 4.0 43.4 1.0 CD1 B:LEU478 4.0 40.1 1.0 CAT B:0P8813 4.1 54.6 1.0 CG B:PHE522 4.1 44.3 1.0 CAW B:0P8813 4.1 53.7 1.0 CAA B:0P8813 4.2 53.1 1.0 CG2 B:VAL473 4.3 43.3 1.0 CG1 B:VAL473 4.4 45.1 1.0 CA B:TRP474 4.4 43.5 1.0 CD2 B:LEU478 4.4 38.9 1.0 O B:VAL473 4.5 41.5 1.0 CB B:ALA477 4.5 41.6 1.0 CD2 B:TRP474 4.6 43.3 1.0 CAJ B:0P8813 4.6 54.5 1.0 C B:VAL473 4.7 42.9 1.0 CE2 B:PHE522 4.8 46.2 1.0 N B:TRP474 4.8 43.4 1.0 O B:TRP474 4.9 42.5 1.0 CB B:VAL473 4.9 44.0 1.0 CD1 B:PHE522 5.0 44.2 1.0

Bromine binding site 2 out of 2 in the Trypanosoma Brucei Methionyl-Trna Synthetase in Complex with Inhibitor Chem 1320


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Trypanosoma Brucei Methionyl-Trna Synthetase in Complex with Inhibitor Chem 1320 within 5.0Å range: probe atom residue distance (Å) B Occ B:Br813 b:49.6 occ:1.00 BR2 B:0P8813 0.0 49.6 1.0 CAT B:0P8813 1.9 54.6 1.0 CAI B:0P8813 2.8 55.2 1.0 CAJ B:0P8813 2.9 54.5 1.0 OH B:TYR481 3.4 39.1 1.0 NE2 B:HIS523 3.6 42.7 1.0 CE1 B:HIS523 3.7 43.3 1.0 N B:ILE248 3.8 37.0 1.0 CG1 B:ILE248 3.9 38.2 1.0 CB B:PRO247 4.0 37.5 1.0 CA B:PRO247 4.0 36.9 1.0 CAU B:0P8813 4.1 59.6 1.0 CZ B:TYR481 4.2 38.3 1.0 O B:ILE248 4.2 40.0 1.0 CAW B:0P8813 4.3 53.7 1.0 ND2 B:ASN480 4.4 39.5 1.0 C B:PRO247 4.4 37.0 1.0 CE2 B:TYR481 4.6 39.0 1.0 CD1 B:ILE519 4.6 41.7 1.0 CAX B:0P8813 4.7 57.1 1.0 CA B:ILE248 4.7 37.6 1.0 CB B:ALA477 4.8 41.6 1.0 CD2 B:LEU478 4.8 38.9 1.0 O B:ALA477 4.8 40.6 1.0 CD1 B:ILE248 4.9 37.7 1.0 CB B:ILE248 4.9 38.0 1.0 C B:ALA477 4.9 41.2 1.0 C B:ILE248 4.9 38.8 1.0 CE1 B:TYR481 4.9 38.8 1.0 CD2 B:HIS523 5.0 42.3 1.0 ND1 B:HIS523 5.0 43.6 1.0

C.Y.Koh, J.E.Kim, S.Shibata, R.M.Ranade, M.Yu, J.Liu, J.R.Gillespie, F.S.Buckner, C.L.Verlinde, E.Fan, W.G.Hol. Distinct States of Methionyl-Trna Synthetase Indicate Inhibitor Binding By Conformational Selection. Structure V. 20 1681 2012.
ISSN: ISSN 0969-2126
PubMed: 22902861
DOI: 10.1016/J.STR.2012.07.011