Chlorine in PDB 7ros: Plasmodium Falciparum Tyrosyl-Trna Synthetase in Complex with ML901- Tyr

All present enzymatic activity of Plasmodium Falciparum Tyrosyl-Trna Synthetase in Complex with ML901- Tyr:
6.1.1.1;

The structure of Plasmodium Falciparum Tyrosyl-Trna Synthetase in Complex with ML901- Tyr, PDB code: 7ros was solved by R.D.Metcalfe, S.C.Xie, C.J.Morton, L.Tilley, M.D.W.Griffin, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.24 / 2.15
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	137.292, 46.529, 139.015, 90, 93.77, 90
R / Rfree (%)	20 / 23.1

The structure of Plasmodium Falciparum Tyrosyl-Trna Synthetase in Complex with ML901- Tyr also contains other interesting chemical elements:

Fluorine	(F)	4 atoms
Magnesium	(Mg)	2 atoms

The binding sites of Chlorine atom in the Plasmodium Falciparum Tyrosyl-Trna Synthetase in Complex with ML901- Tyr (pdb code 7ros). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Plasmodium Falciparum Tyrosyl-Trna Synthetase in Complex with ML901- Tyr, PDB code: 7ros:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Plasmodium Falciparum Tyrosyl-Trna Synthetase in Complex with ML901- Tyr


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Plasmodium Falciparum Tyrosyl-Trna Synthetase in Complex with ML901- Tyr within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl403 b:51.5 occ:1.00 CA A:LYS146 3.5 44.9 1.0 N A:ASN148 3.5 41.6 1.0 N A:GLU149 3.6 41.4 1.0 C A:LYS146 3.6 43.4 1.0 CB A:ASN148 3.6 42.7 1.0 CB A:LYS146 3.8 50.2 1.0 N A:PRO147 3.8 42.7 1.0 CA A:ASN148 4.0 41.6 1.0 CD A:PRO147 4.0 44.0 1.0 O A:LYS146 4.1 42.2 1.0 C A:ASN148 4.3 42.7 1.0 CB A:GLU149 4.3 45.2 1.0 C A:PRO147 4.5 41.9 1.0 CG A:LYS146 4.5 49.5 1.0 CA A:GLU149 4.6 43.6 1.0 CA A:PRO147 4.8 40.8 1.0 CG A:ASN148 4.8 44.4 1.0 N A:LYS146 4.8 46.5 1.0 O A:LYS145 4.8 46.9 1.0 CG A:PRO147 4.9 44.2 1.0 ND2 A:ASN148 4.9 46.6 1.0

Chlorine binding site 2 out of 2 in the Plasmodium Falciparum Tyrosyl-Trna Synthetase in Complex with ML901- Tyr


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Plasmodium Falciparum Tyrosyl-Trna Synthetase in Complex with ML901- Tyr within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl403 b:58.5 occ:1.00 N B:ASN148 3.4 37.8 1.0 CA B:LYS146 3.5 49.4 1.0 N B:GLU149 3.5 41.9 1.0 CB B:ASN148 3.5 43.2 1.0 C B:LYS146 3.5 43.5 1.0 CB B:LYS146 3.8 49.4 1.0 N B:PRO147 3.8 41.6 1.0 CA B:ASN148 3.9 42.9 1.0 O B:LYS146 3.9 41.7 1.0 CD B:PRO147 4.0 42.6 1.0 C B:ASN148 4.2 41.4 1.0 CB B:GLU149 4.3 45.5 1.0 C B:PRO147 4.4 38.4 1.0 CA B:GLU149 4.5 41.4 1.0 CG B:LYS146 4.6 49.3 1.0 CA B:PRO147 4.7 41.7 1.0 CG B:ASN148 4.7 47.2 1.0 N B:LYS146 4.8 44.8 1.0 O B:LYS145 4.9 46.2 1.0 ND2 B:ASN148 4.9 48.5 1.0 CG B:PRO147 4.9 42.5 1.0

S.C.Xie, R.D.Metcalfe, E.Dunn, C.J.Morton, S.C.Huang, T.Puhalovich, Y.Du, S.Wittlin, S.Nie, M.R.Luth, L.Ma, M.S.Kim, C.F.A.Pasaje, K.Kumpornsin, C.Giannangelo, F.J.Houghton, A.Churchyard, M.T.Famodimu, D.C.Barry, D.L.Gillett, S.Dey, C.C.Kosasih, W.Newman, J.C.Niles, M.C.S.Lee, J.Baum, S.Ottilie, E.A.Winzeler, D.J.Creek, N.Williamson, M.W.Parker, S.Brand, S.P.Langston, L.R.Dick, M.D.W.Griffin, A.E.Gould, L.Tilley. Reaction Hijacking of Tyrosine Trna Synthetase As A New Whole-of-Life-Cycle Antimalarial Strategy. Science V. 376 1074 2022.
ISSN: ESSN 1095-9203
PubMed: 35653481
DOI: 10.1126/SCIENCE.ABN0611