Fluorine in PDB 7rou: Structure of Human Tyrosyl Trna Synthetase in Complex with ML901-Tyr

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

The structure of Structure of Human Tyrosyl Trna Synthetase in Complex with ML901-Tyr, PDB code: 7rou 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)	43.98 / 1.70
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	75.622, 162.189, 35.231, 90, 90, 90
R / Rfree (%)	17.8 / 20.9

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

Fluorine binding site 1 out of 2 in the Structure of Human Tyrosyl Trna Synthetase in Complex with ML901-Tyr


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure of Human Tyrosyl Trna Synthetase in Complex with ML901-Tyr within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:68.6 occ:1.00 F11 A:66I401 0.0 68.6 1.0 C10 A:66I401 1.3 70.6 1.0 F12 A:66I401 2.1 93.9 1.0 O09 A:66I401 2.2 66.5 1.0 C08 A:66I401 2.8 59.8 1.0 CE1 A:TYR52 3.0 44.8 1.0 N13 A:66I401 3.1 44.8 1.0 CE1 A:HIS49 3.4 52.6 1.0 O A:HOH523 3.4 70.8 1.0 CD1 A:TYR52 3.5 43.4 1.0 NE2 A:HIS49 3.5 61.2 1.0 CZ A:TYR52 3.7 45.2 1.0 O A:HOH758 3.9 68.1 1.0 C07 A:66I401 4.0 44.8 1.0 OH A:TYR52 4.0 45.2 1.0 O A:HOH675 4.1 63.9 1.0 CB A:ALA51 4.3 47.3 1.0 N14 A:66I401 4.3 38.0 1.0 ND1 A:HIS49 4.3 63.7 1.0 O A:HOH511 4.4 65.8 1.0 CD2 A:HIS49 4.5 45.6 1.0 CG A:TYR52 4.5 32.3 1.0 O A:HOH668 4.6 56.0 1.0 CE2 A:TYR52 4.7 32.7 1.0 C06 A:66I401 4.8 42.4 1.0 N A:TYR52 4.8 36.7 1.0 C02 A:66I401 4.9 41.1 1.0 CG A:HIS49 4.9 54.6 1.0 C A:ALA51 5.0 35.0 1.0 N01 A:66I401 5.0 46.8 1.0 C18 A:66I401 5.0 47.9 1.0

Fluorine binding site 2 out of 2 in the Structure of Human Tyrosyl Trna Synthetase in Complex with ML901-Tyr


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structure of Human Tyrosyl Trna Synthetase in Complex with ML901-Tyr within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:93.9 occ:1.00 F12 A:66I401 0.0 93.9 1.0 C10 A:66I401 1.3 70.6 1.0 F11 A:66I401 2.1 68.6 1.0 O09 A:66I401 2.2 66.5 1.0 CE1 A:HIS49 3.0 52.6 1.0 O A:HOH675 3.0 63.9 1.0 NE2 A:HIS49 3.1 61.2 1.0 O A:HOH758 3.3 68.1 1.0 O A:HOH511 3.4 65.8 1.0 C08 A:66I401 3.5 59.8 1.0 O A:HOH523 3.6 70.8 1.0 O A:HOH668 4.0 56.0 1.0 N13 A:66I401 4.2 44.8 1.0 ND1 A:HIS49 4.3 63.7 1.0 CD2 A:HIS49 4.4 45.6 1.0 CE1 A:TYR52 4.7 44.8 1.0 C07 A:66I401 4.7 44.8 1.0 N01 A:66I401 4.9 46.8 1.0 O A:HOH757 4.9 64.0 1.0 CB A:ALA51 5.0 47.3 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