Chlorine in PDB 5j59: Trypanosoma Brucei Methionyl-Trna Synthetase in Complex with Inhibitor (Chem 1893)

All present enzymatic activity of Trypanosoma Brucei Methionyl-Trna Synthetase in Complex with Inhibitor (Chem 1893):
6.1.1.10;

The structure of Trypanosoma Brucei Methionyl-Trna Synthetase in Complex with Inhibitor (Chem 1893), PDB code: 5j59 was solved by X.Barros-Alvarez, W.G.J.Hol, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	103.96 / 2.40
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	87.310, 106.400, 207.910, 90.00, 90.00, 90.00
R / Rfree (%)	19.2 / 20.7

The binding sites of Chlorine atom in the Trypanosoma Brucei Methionyl-Trna Synthetase in Complex with Inhibitor (Chem 1893) (pdb code 5j59). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Trypanosoma Brucei Methionyl-Trna Synthetase in Complex with Inhibitor (Chem 1893), PDB code: 5j59:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Trypanosoma Brucei Methionyl-Trna Synthetase in Complex with Inhibitor (Chem 1893)


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 1893) within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl802 b:40.7 occ:1.00 CL2 B:N93802 0.0 40.7 1.0 C14 B:N93802 1.7 38.2 1.0 N3 B:N93802 2.6 38.7 1.0 C13 B:N93802 2.7 37.4 1.0 CA B:GLY290 3.6 39.2 1.0 CD1 B:LEU456 3.7 43.1 1.0 O B:HOH1010 3.8 31.9 1.0 O B:VAL471 3.8 32.2 1.0 C15 B:N93802 3.8 38.8 1.0 CD1 B:TYR472 3.9 37.0 1.0 C12 B:N93802 3.9 38.1 1.0 N B:GLY290 4.0 37.6 1.0 CD2 B:LEU456 4.0 42.6 1.0 CB B:ALA460 4.1 34.7 1.0 N B:VAL473 4.1 35.4 1.0 CA B:TYR472 4.2 33.3 1.0 O B:HOH959 4.2 34.0 1.0 C B:TYR472 4.3 35.1 1.0 CE1 B:TYR472 4.4 37.9 1.0 C11 B:N93802 4.4 37.7 1.0 CG B:LEU456 4.4 43.2 1.0 C B:HIS289 4.5 37.1 1.0 CB B:HIS289 4.6 34.7 1.0 CA B:VAL473 4.8 35.2 1.0 C B:VAL471 4.8 33.4 1.0 O B:TRP459 4.8 35.8 1.0 O B:HIS289 4.9 36.9 1.0 CG B:TYR472 4.9 36.2 1.0 C B:GLY290 4.9 40.6 1.0 O B:TYR472 4.9 35.8 1.0 N4 B:N93802 5.0 39.4 1.0

Chlorine binding site 2 out of 3 in the Trypanosoma Brucei Methionyl-Trna Synthetase in Complex with Inhibitor (Chem 1893)


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 1893) within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl802 b:69.9 occ:1.00 CL1 B:N93802 0.0 69.9 1.0 C8 B:N93802 1.7 61.3 1.0 C9 B:N93802 2.7 59.0 1.0 C7 B:N93802 2.7 62.1 1.0 CE3 B:TRP474 3.4 37.9 1.0 CZ3 B:TRP474 3.5 38.5 1.0 CB B:PHE522 3.7 36.9 1.0 CD2 B:PHE522 3.8 38.0 1.0 C6 B:N93802 3.9 62.1 1.0 CG B:PHE522 3.9 36.2 1.0 C4 B:N93802 3.9 58.7 1.0 CG B:LEU478 4.0 37.8 1.0 CD1 B:LEU478 4.3 38.7 1.0 CG2 B:VAL473 4.3 36.1 1.0 CD2 B:LEU478 4.4 39.6 1.0 C5 B:N93802 4.4 60.1 1.0 O B:VAL473 4.5 36.4 1.0 CB B:ALA477 4.7 39.0 1.0 CA B:TRP474 4.7 36.1 1.0 CE2 B:PHE522 4.7 37.9 1.0 CD2 B:TRP474 4.7 37.2 1.0 CH2 B:TRP474 4.8 39.4 1.0 C B:VAL473 4.9 36.1 1.0 CG1 B:VAL473 4.9 36.5 1.0 CD1 B:PHE522 4.9 35.5 1.0

Chlorine binding site 3 out of 3 in the Trypanosoma Brucei Methionyl-Trna Synthetase in Complex with Inhibitor (Chem 1893)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Trypanosoma Brucei Methionyl-Trna Synthetase in Complex with Inhibitor (Chem 1893) within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl802 b:68.3 occ:1.00 CL B:N93802 0.0 68.3 1.0 C6 B:N93802 1.7 62.1 1.0 C7 B:N93802 2.7 62.1 1.0 C5 B:N93802 2.7 60.1 1.0 N B:ILE248 3.6 34.8 1.0 OH B:TYR481 3.6 36.9 1.0 CE1 B:HIS523 3.7 36.8 1.0 NE2 B:HIS523 3.8 36.9 1.0 CG1 B:ILE248 3.8 37.8 1.0 C8 B:N93802 3.9 61.3 1.0 C4 B:N93802 4.0 58.7 1.0 CA B:PRO247 4.0 35.5 1.0 CB B:PRO247 4.1 35.6 1.0 O B:ILE248 4.1 34.2 1.0 C B:PRO247 4.3 35.7 1.0 CZ B:TYR481 4.4 34.7 1.0 C9 B:N93802 4.5 59.0 1.0 CA B:ILE248 4.6 35.6 1.0 ND2 B:ASN480 4.6 34.7 1.0 CD1 B:ILE519 4.7 38.7 1.0 CB B:ALA477 4.7 39.0 1.0 CB B:ILE248 4.8 36.5 1.0 O B:ALA477 4.8 38.4 1.0 C B:ILE248 4.8 34.9 1.0 CE2 B:TYR481 4.8 35.9 1.0 CD1 B:ILE248 4.9 39.9 1.0 C B:ALA477 4.9 37.8 1.0

W.Huang, Z.Zhang, X.Barros-Alvarez, C.Y.Koh, R.M.Ranade, J.R.Gillespie, S.A.Creason, S.Shibata, C.L.Verlinde, W.G.Hol, F.S.Buckner, E.Fan. Structure-Guided Design of Novel Trypanosoma Brucei Methionyl-Trna Synthetase Inhibitors. Eur J Med Chem V. 124 1081 2016.
ISSN: ISSN 1768-3254
PubMed: 27788467
DOI: 10.1016/J.EJMECH.2016.10.024