Fluorine in PDB 6swx: Leishmania Major Methionyl-Trna Synthetase in Complex with An Allosteric Inhibitor

All present enzymatic activity of Leishmania Major Methionyl-Trna Synthetase in Complex with An Allosteric Inhibitor:
6.1.1.10;

The structure of Leishmania Major Methionyl-Trna Synthetase in Complex with An Allosteric Inhibitor, PDB code: 6swx was solved by D.A.Robinson, L.S.Torrie, S.M.Shepherd, M.De Rycker, M.G.Thomas, P.G.Wyatt, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	28.55 / 1.95
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	54.178, 100.791, 132.056, 90.00, 90.00, 90.00
R / Rfree (%)	18.6 / 21.4

The binding sites of Fluorine atom in the Leishmania Major Methionyl-Trna Synthetase in Complex with An Allosteric Inhibitor (pdb code 6swx). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Leishmania Major Methionyl-Trna Synthetase in Complex with An Allosteric Inhibitor, PDB code: 6swx:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Leishmania Major Methionyl-Trna Synthetase in Complex with An Allosteric Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Leishmania Major Methionyl-Trna Synthetase in Complex with An Allosteric Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F801 b:34.6 occ:1.00 F1 A:LWN801 0.0 34.6 1.0 C12 A:LWN801 1.3 34.0 1.0 C13 A:LWN801 2.3 34.1 1.0 C11 A:LWN801 2.3 37.8 1.0 F A:LWN801 2.6 39.6 1.0 CB A:TRP443 3.2 32.1 1.0 CD1 A:LEU447 3.5 34.3 1.0 C14 A:LWN801 3.6 30.3 1.0 C10 A:LWN801 3.6 37.6 1.0 CD2 A:TYR494 3.8 34.9 1.0 CG A:TRP443 3.9 30.4 1.0 C9 A:LWN801 4.1 32.2 1.0 CE2 A:PHE498 4.2 32.0 1.0 C A:TRP443 4.2 28.0 1.0 CB A:TYR494 4.3 28.5 1.0 CD2 A:TRP443 4.3 31.0 1.0 CE3 A:TRP443 4.3 34.5 1.0 CA A:TRP443 4.3 28.6 1.0 O A:TRP443 4.3 30.6 1.0 CG A:TYR494 4.5 32.0 1.0 N A:LEU444 4.6 34.3 1.0 CG A:LEU447 4.6 31.1 1.0 CB A:PHE490 4.6 37.7 1.0 CE2 A:TYR494 4.6 33.9 1.0 CZ A:PHE498 4.7 34.9 1.0 CG A:PHE490 4.8 39.0 1.0 CD1 A:TRP443 4.9 31.0 1.0

Fluorine binding site 2 out of 2 in the Leishmania Major Methionyl-Trna Synthetase in Complex with An Allosteric Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Leishmania Major Methionyl-Trna Synthetase in Complex with An Allosteric Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F801 b:39.6 occ:1.00 F A:LWN801 0.0 39.6 1.0 C13 A:LWN801 1.3 34.1 1.0 C12 A:LWN801 2.3 34.0 1.0 C14 A:LWN801 2.3 30.3 1.0 F1 A:LWN801 2.6 34.6 1.0 CZ A:PHE498 3.3 34.9 1.0 CE2 A:PHE498 3.5 32.0 1.0 C11 A:LWN801 3.6 37.8 1.0 C9 A:LWN801 3.6 32.2 1.0 N A:LEU444 3.7 34.3 1.0 CB A:LEU444 3.9 29.0 1.0 CA A:LEU444 4.0 28.4 1.0 CB A:TRP443 4.0 32.1 1.0 C10 A:LWN801 4.1 37.6 1.0 CG2 A:ILE418 4.2 34.2 1.0 CD2 A:TYR441 4.2 36.6 1.0 C A:TRP443 4.2 28.0 1.0 CE1 A:PHE498 4.5 33.2 1.0 CE2 A:TYR441 4.5 38.4 1.0 CD1 A:LEU416 4.6 38.2 1.0 CA A:TRP443 4.6 28.6 1.0 N5 A:LWN801 4.7 34.8 1.0 O A:TRP443 4.7 30.6 1.0 O A:SER417 4.7 34.0 1.0 CD1 A:LEU444 4.8 39.0 1.0 CD2 A:PHE498 4.8 30.4 1.0 CD1 A:LEU447 4.9 34.3 1.0 CG A:LEU444 4.9 31.7 1.0

L.S.Torrie, D.A.Robinson, M.G.Thomas, J.V.Hobrath, S.M.Shepherd, J.M.Post, E.J.Ko, R.A.Ferreira, C.J.Mackenzie, K.Wrobel, D.P.Edwards, I.H.Gilbert, D.W.Gray, A.H.Fairlamb, M.De Rycker. Discovery of An Allosteric Binding Site in Kinetoplastid Methionyl-Trna Synthetase. Acs Infect Dis. V. 6 1044 2020.
ISSN: ESSN 2373-8227
PubMed: 32275825
DOI: 10.1021/ACSINFECDIS.9B00453