Arsenic in PDB 4eg6: Trypanosoma Brucei Methionyl-Trna Synthetase in Complex with Inhibitor Chem 1325

All present enzymatic activity of Trypanosoma Brucei Methionyl-Trna Synthetase in Complex with Inhibitor Chem 1325:
6.1.1.10;

The structure of Trypanosoma Brucei Methionyl-Trna Synthetase in Complex with Inhibitor Chem 1325, PDB code: 4eg6 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 / 2.90
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	86.638, 105.629, 207.439, 90.00, 90.00, 90.00
R / Rfree (%)	19 / 24.3

The structure of Trypanosoma Brucei Methionyl-Trna Synthetase in Complex with Inhibitor Chem 1325 also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Arsenic atom in the Trypanosoma Brucei Methionyl-Trna Synthetase in Complex with Inhibitor Chem 1325 (pdb code 4eg6). This binding sites where shown within 5.0 Angstroms radius around Arsenic atom.
In total 2 binding sites of Arsenic where determined in the Trypanosoma Brucei Methionyl-Trna Synthetase in Complex with Inhibitor Chem 1325, PDB code: 4eg6:
Jump to Arsenic binding site number: 1; 2;

Arsenic binding site 1 out of 2 in the Trypanosoma Brucei Methionyl-Trna Synthetase in Complex with Inhibitor Chem 1325


Mono view


Stereo pair view

A full contact list of Arsenic with other atoms in the As binding site number 1 of Trypanosoma Brucei Methionyl-Trna Synthetase in Complex with Inhibitor Chem 1325 within 5.0Å range: probe atom residue distance (Å) B Occ A:As470 b:44.4 occ:0.70 AS A:CAS470 0.0 44.4 0.7 CE1 A:CAS470 2.0 42.6 0.7 CE2 A:CAS470 2.0 41.6 0.7 SG A:CAS470 2.2 38.5 1.0 CB A:CAS470 3.2 36.1 1.0 O A:ALA460 3.8 34.2 1.0 O A:HIS469 3.9 34.4 1.0 CA A:CAS470 4.0 34.3 1.0 CA A:PRO462 4.2 32.4 1.0 N A:PRO462 4.2 32.6 1.0 C A:ALA460 4.2 33.7 1.0 N A:CAS470 4.3 34.1 1.0 C A:HIS469 4.3 34.5 1.0 C A:ILE461 4.3 32.3 1.0 CB A:ALA460 4.4 34.2 1.0 O A:ILE461 4.4 32.2 1.0 CG A:PRO462 4.5 33.3 1.0 CA A:ASN458 4.6 42.0 1.0 CD A:PRO462 4.6 33.1 1.0 CA A:ALA460 4.7 34.5 1.0 N A:ALA460 4.7 35.9 1.0 CB A:PRO462 4.7 32.9 1.0 C A:ASN458 4.7 40.5 1.0 CG A:ARG453 4.8 44.0 1.0 N A:ILE461 4.8 32.6 1.0 CA A:ARG453 4.9 40.4 1.0 O A:ASN458 5.0 39.1 1.0

Arsenic binding site 2 out of 2 in the Trypanosoma Brucei Methionyl-Trna Synthetase in Complex with Inhibitor Chem 1325


Mono view


Stereo pair view

A full contact list of Arsenic with other atoms in the As binding site number 2 of Trypanosoma Brucei Methionyl-Trna Synthetase in Complex with Inhibitor Chem 1325 within 5.0Å range: probe atom residue distance (Å) B Occ B:As470 b:50.0 occ:0.70 AS B:CAS470 0.0 50.0 0.7 CE2 B:CAS470 2.0 49.1 0.7 CE1 B:CAS470 2.0 48.0 0.7 SG B:CAS470 2.2 45.7 1.0 CB B:CAS470 3.3 43.1 1.0 CA B:CAS470 3.8 40.8 1.0 N B:PRO462 3.8 38.7 1.0 CA B:PRO462 3.9 38.8 1.0 C B:ILE461 3.9 37.6 1.0 O B:ILE461 4.1 37.3 1.0 O B:HIS469 4.1 38.9 1.0 CB B:ARG453 4.2 46.8 1.0 C B:ALA460 4.2 38.4 1.0 O B:ALA460 4.2 41.1 1.0 CB B:ALA460 4.3 37.5 1.0 N B:CAS470 4.3 40.7 1.0 CD B:PRO462 4.3 39.1 1.0 C B:HIS469 4.4 40.5 1.0 N B:ILE461 4.4 37.7 1.0 O B:ASN458 4.5 42.5 1.0 CB B:PRO462 4.5 39.8 1.0 CA B:ALA460 4.7 38.2 1.0 CA B:ILE461 4.7 37.3 1.0 O B:PRO467 4.8 44.7 1.0 C B:ASN458 4.8 42.1 1.0 N B:ALA460 4.8 38.6 1.0 CA B:ARG453 4.8 46.3 1.0 CA B:ASN458 4.8 43.2 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