Bromine in PDB 4eg4: Trypanosoma Brucei Methionyl-Trna Synthetase in Complex with Inhibitor Chem 1289

All present enzymatic activity of Trypanosoma Brucei Methionyl-Trna Synthetase in Complex with Inhibitor Chem 1289:
6.1.1.10;

The structure of Trypanosoma Brucei Methionyl-Trna Synthetase in Complex with Inhibitor Chem 1289, PDB code: 4eg4 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 / 3.15
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	87.478, 105.892, 207.553, 90.00, 90.00, 90.00
R / Rfree (%)	19.1 / 24

The structure of Trypanosoma Brucei Methionyl-Trna Synthetase in Complex with Inhibitor Chem 1289 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 1289 (pdb code 4eg4). 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 1289, PDB code: 4eg4:
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 1289


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 1289 within 5.0Å range: probe atom residue distance (Å) B Occ B:Br812 b:75.4 occ:1.00 BR2 B:0OT812 0.0 75.4 1.0 CAV B:0OT812 1.9 53.6 1.0 CAI B:0OT812 2.8 51.2 1.0 CAY B:0OT812 3.0 49.4 1.0 CAL B:0OT812 3.0 51.3 1.0 OAT B:0OT812 3.4 50.0 1.0 CE3 B:TRP474 3.6 33.8 1.0 CG B:LEU478 3.9 32.5 1.0 CZ3 B:TRP474 3.9 34.6 1.0 CG2 B:VAL473 4.0 36.9 1.0 CAU B:0OT812 4.1 47.5 1.0 CB B:ALA477 4.2 34.1 1.0 CD1 B:LEU478 4.2 32.1 1.0 CB B:PHE522 4.2 33.6 1.0 CAX B:0OT812 4.3 47.1 1.0 O B:VAL473 4.3 32.9 1.0 CD2 B:LEU478 4.3 31.9 1.0 CA B:TRP474 4.4 32.7 1.0 CAA B:0OT812 4.5 52.5 1.0 CG B:PHE522 4.5 34.9 1.0 C B:VAL473 4.5 34.0 1.0 CG1 B:VAL473 4.6 36.4 1.0 CD2 B:TRP474 4.7 33.8 1.0 N B:TRP474 4.7 33.6 1.0 CAJ B:0OT812 4.7 47.6 1.0 N B:LEU478 4.7 32.5 1.0 CD2 B:PHE522 4.7 35.9 1.0 CB B:VAL473 4.8 36.7 1.0 O B:TRP474 4.9 32.7 1.0

Bromine binding site 2 out of 2 in the Trypanosoma Brucei Methionyl-Trna Synthetase in Complex with Inhibitor Chem 1289


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 1289 within 5.0Å range: probe atom residue distance (Å) B Occ B:Br812 b:46.3 occ:1.00 BR1 B:0OT812 0.0 46.3 1.0 CAU B:0OT812 1.9 47.5 1.0 CAI B:0OT812 2.8 51.2 1.0 CAJ B:0OT812 2.9 47.6 1.0 OH B:TYR481 3.3 30.9 1.0 CE1 B:HIS523 3.8 31.5 1.0 N B:ILE248 3.8 28.2 1.0 NE2 B:HIS523 3.8 31.3 1.0 CB B:PRO247 3.8 29.1 1.0 CA B:PRO247 3.9 28.6 1.0 CG1 B:ILE248 4.0 27.5 1.0 CZ B:TYR481 4.1 30.8 1.0 CAV B:0OT812 4.1 53.6 1.0 CAX B:0OT812 4.2 47.1 1.0 O B:ILE248 4.3 28.4 1.0 C B:PRO247 4.4 28.5 1.0 CE2 B:TYR481 4.4 30.5 1.0 CD1 B:ILE519 4.5 33.0 1.0 CAY B:0OT812 4.7 49.4 1.0 O B:ALA477 4.8 33.5 1.0 CA B:ILE248 4.8 28.1 1.0 CB B:ALA477 4.8 34.1 1.0 CD2 B:LEU478 4.8 31.9 1.0 ND2 B:ASN480 4.8 32.9 1.0 C B:ALA477 4.8 33.6 1.0 CD1 B:ILE248 4.9 27.4 1.0 CE1 B:TYR481 5.0 31.3 1.0 CB B:ILE248 5.0 27.7 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