Chlorine in PDB 4eg5: Trypanosoma Brucei Methionyl-Trna Synthetase in Complex with Inhibitor Chem 1312

All present enzymatic activity of Trypanosoma Brucei Methionyl-Trna Synthetase in Complex with Inhibitor Chem 1312:
6.1.1.10;

The structure of Trypanosoma Brucei Methionyl-Trna Synthetase in Complex with Inhibitor Chem 1312, PDB code: 4eg5 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 / 3.10
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	86.878, 106.119, 207.420, 90.00, 90.00, 90.00
R / Rfree (%)	20.2 / 25.8

The binding sites of Chlorine atom in the Trypanosoma Brucei Methionyl-Trna Synthetase in Complex with Inhibitor Chem 1312 (pdb code 4eg5). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Trypanosoma Brucei Methionyl-Trna Synthetase in Complex with Inhibitor Chem 1312, PDB code: 4eg5:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Trypanosoma Brucei Methionyl-Trna Synthetase in Complex with Inhibitor Chem 1312


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Trypanosoma Brucei Methionyl-Trna Synthetase in Complex with Inhibitor Chem 1312 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl810 b:37.3 occ:1.00 CL1 B:0OU810 0.0 37.3 1.0 CAS B:0OU810 1.7 37.4 1.0 CAH B:0OU810 2.7 38.6 1.0 CAI B:0OU810 2.7 37.4 1.0 CE3 B:TRP474 3.3 29.5 1.0 CZ3 B:TRP474 3.6 29.7 1.0 CD2 B:PHE522 3.8 27.1 1.0 CB B:PHE522 3.9 26.2 1.0 CG2 B:VAL473 3.9 29.5 1.0 CAT B:0OU810 4.0 39.8 1.0 CAU B:0OU810 4.0 37.5 1.0 CG B:PHE522 4.0 26.7 1.0 CG B:LEU478 4.1 25.6 1.0 CD2 B:LEU478 4.2 25.6 1.0 CA B:TRP474 4.4 28.3 1.0 O B:VAL473 4.4 28.6 1.0 CAJ B:0OU810 4.5 38.1 1.0 CD2 B:TRP474 4.5 29.3 1.0 CG1 B:VAL473 4.5 29.6 1.0 CD1 B:LEU478 4.6 25.5 1.0 CE2 B:PHE522 4.6 27.6 1.0 CB B:ALA477 4.6 26.9 1.0 C B:VAL473 4.7 28.9 1.0 N B:TRP474 4.7 28.7 1.0 CD1 B:PHE522 4.8 27.0 1.0 CB B:VAL473 4.8 29.6 1.0 CH2 B:TRP474 5.0 30.1 1.0

Chlorine binding site 2 out of 2 in the Trypanosoma Brucei Methionyl-Trna Synthetase in Complex with Inhibitor Chem 1312


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Trypanosoma Brucei Methionyl-Trna Synthetase in Complex with Inhibitor Chem 1312 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl810 b:46.0 occ:1.00 CL2 B:0OU810 0.0 46.0 1.0 CAT B:0OU810 1.7 39.8 1.0 CAH B:0OU810 2.7 38.6 1.0 CAJ B:0OU810 2.7 38.1 1.0 OH B:TYR481 3.6 26.0 1.0 CG1 B:ILE248 3.8 26.8 1.0 CB B:PRO247 3.9 26.5 1.0 CE1 B:HIS523 3.9 25.7 1.0 NE2 B:HIS523 3.9 25.5 1.0 N B:ILE248 3.9 26.8 1.0 CAS B:0OU810 3.9 37.4 1.0 CAU B:0OU810 4.0 37.5 1.0 O B:ILE248 4.1 27.6 1.0 CA B:PRO247 4.2 26.4 1.0 CZ B:TYR481 4.3 25.8 1.0 CB B:ALA477 4.4 26.9 1.0 CD1 B:ILE519 4.4 29.1 1.0 ND2 B:ASN480 4.5 25.9 1.0 CAI B:0OU810 4.5 37.4 1.0 C B:PRO247 4.5 26.6 1.0 CD2 B:LEU478 4.7 25.6 1.0 CA B:ILE248 4.8 27.1 1.0 CD1 B:ILE248 4.8 26.7 1.0 CE2 B:TYR481 4.8 25.6 1.0 C B:ILE248 4.9 27.6 1.0 CB B:ILE248 4.9 26.9 1.0 C B:ALA477 4.9 26.2 1.0 N B:LEU478 5.0 25.9 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