Chlorine in PDB 4eg7: Trypanosoma Brucei Methionyl-Trna Synthetase in Complex with Inhibitor Chem 1331

All present enzymatic activity of Trypanosoma Brucei Methionyl-Trna Synthetase in Complex with Inhibitor Chem 1331:
6.1.1.10;

The structure of Trypanosoma Brucei Methionyl-Trna Synthetase in Complex with Inhibitor Chem 1331, PDB code: 4eg7 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 / 2.75
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	89.170, 105.687, 205.913, 90.00, 90.00, 90.00
R / Rfree (%)	18.2 / 23

The structure of Trypanosoma Brucei Methionyl-Trna Synthetase in Complex with Inhibitor Chem 1331 also contains other interesting chemical elements:

Arsenic

(As)

4 atoms

The binding sites of Chlorine atom in the Trypanosoma Brucei Methionyl-Trna Synthetase in Complex with Inhibitor Chem 1331 (pdb code 4eg7). 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 1331, PDB code: 4eg7:
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 1331


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 1331 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl814 b:38.8 occ:1.00 CL1 B:0P4814 0.0 38.8 1.0 CAR B:0P4814 1.8 32.7 1.0 CAG B:0P4814 2.7 31.9 1.0 CAH B:0P4814 2.7 31.6 1.0 OH B:TYR481 3.5 24.7 1.0 N B:ILE248 3.7 26.8 1.0 NE2 B:HIS523 3.7 24.8 1.0 CE1 B:HIS523 3.7 25.2 1.0 CA B:PRO247 4.0 25.9 1.0 CG1 B:ILE248 4.0 27.4 1.0 CB B:PRO247 4.0 26.2 1.0 CAS B:0P4814 4.0 31.6 1.0 CAT B:0P4814 4.0 30.5 1.0 O B:ILE248 4.1 26.8 1.0 CZ B:TYR481 4.2 24.4 1.0 C B:PRO247 4.4 26.4 1.0 ND2 B:ASN480 4.4 26.1 1.0 O B:ALA477 4.5 27.4 1.0 CAI B:0P4814 4.5 30.4 1.0 CD2 B:LEU478 4.6 26.8 1.0 CA B:ILE248 4.6 27.0 1.0 CE2 B:TYR481 4.6 24.2 1.0 CD1 B:ILE519 4.7 28.4 1.0 CB B:ALA477 4.7 27.7 1.0 C B:ALA477 4.7 27.6 1.0 CB B:ILE248 4.8 27.3 1.0 C B:ILE248 4.8 27.3 1.0

Chlorine binding site 2 out of 2 in the Trypanosoma Brucei Methionyl-Trna Synthetase in Complex with Inhibitor Chem 1331


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 1331 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl814 b:34.0 occ:1.00 CL2 B:0P4814 0.0 34.0 1.0 CAS B:0P4814 1.7 31.6 1.0 CAI B:0P4814 2.7 30.4 1.0 CAG B:0P4814 2.7 31.9 1.0 CE3 B:TRP474 3.3 28.0 1.0 CZ3 B:TRP474 3.6 28.2 1.0 CG B:LEU478 3.8 26.9 1.0 CD2 B:PHE522 3.9 28.1 1.0 CG2 B:VAL473 3.9 29.2 1.0 CB B:PHE522 3.9 27.3 1.0 CD1 B:LEU478 3.9 27.0 1.0 CAT B:0P4814 4.0 30.5 1.0 CAR B:0P4814 4.0 32.7 1.0 CG B:PHE522 4.1 27.9 1.0 CD2 B:LEU478 4.2 26.8 1.0 CA B:TRP474 4.4 27.8 1.0 CD2 B:TRP474 4.5 28.0 1.0 CAH B:0P4814 4.5 31.6 1.0 O B:VAL473 4.6 28.2 1.0 CG1 B:VAL473 4.6 29.0 1.0 CB B:ALA477 4.6 27.7 1.0 CE2 B:PHE522 4.7 28.9 1.0 C B:VAL473 4.8 28.6 1.0 CB B:VAL473 4.9 29.5 1.0 O B:TRP474 4.9 27.7 1.0 N B:TRP474 4.9 28.5 1.0 CH2 B:TRP474 4.9 29.0 1.0 CD1 B:PHE522 5.0 27.9 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