Fluorine in PDB 7rot: Plasmodium Falciparum Tyrosyl-Trna Synthetase, S234C Mutant, in Complex with ML901-Tyr

Enzymatic activity of Plasmodium Falciparum Tyrosyl-Trna Synthetase, S234C Mutant, in Complex with ML901-Tyr

All present enzymatic activity of Plasmodium Falciparum Tyrosyl-Trna Synthetase, S234C Mutant, in Complex with ML901-Tyr:
6.1.1.1;

Protein crystallography data

The structure of Plasmodium Falciparum Tyrosyl-Trna Synthetase, S234C Mutant, in Complex with ML901-Tyr, PDB code: 7rot 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) 46.74 / 2.20
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 138.188, 47.679, 140.63, 90, 94.46, 90
R / Rfree (%) 20.5 / 23.8

Other elements in 7rot:

The structure of Plasmodium Falciparum Tyrosyl-Trna Synthetase, S234C Mutant, in Complex with ML901-Tyr also contains other interesting chemical elements:

Chlorine (Cl) 1 atom
Magnesium (Mg) 2 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Plasmodium Falciparum Tyrosyl-Trna Synthetase, S234C Mutant, in Complex with ML901-Tyr (pdb code 7rot). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Plasmodium Falciparum Tyrosyl-Trna Synthetase, S234C Mutant, in Complex with ML901-Tyr, PDB code: 7rot:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 7rot

Go back to Fluorine Binding Sites List in 7rot
Fluorine binding site 1 out of 4 in the Plasmodium Falciparum Tyrosyl-Trna Synthetase, S234C Mutant, 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 Plasmodium Falciparum Tyrosyl-Trna Synthetase, S234C Mutant, in Complex with ML901-Tyr within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:64.9
occ:1.00
 F11 A:66I401 0.0 64.9 1.0
C10 A:66I401 1.3 60.5 1.0
F12 A:66I401 2.1 74.6 1.0
O09 A:66I401 2.3 58.2 1.0
C08 A:66I401 3.2 53.2 1.0
NE2 A:GLN73 3.5 50.2 1.0
N13 A:66I401 3.5 50.7 1.0
CB A:HIS70 3.6 52.2 1.0
CD A:GLN73 3.9 51.9 1.0
CD2 A:HIS70 3.9 58.0 1.0
CG A:HIS70 4.0 53.8 1.0
OE1 A:GLN73 4.1 52.9 1.0
C07 A:66I401 4.5 52.1 1.0
CG A:GLN73 4.7 48.1 1.0
N14 A:66I401 4.8 50.7 1.0
CA A:HIS70 4.9 50.9 1.0
O19 A:66I401 5.0 47.5 1.0

Fluorine binding site 2 out of 4 in 7rot

Go back to Fluorine Binding Sites List in 7rot
Fluorine binding site 2 out of 4 in the Plasmodium Falciparum Tyrosyl-Trna Synthetase, S234C Mutant, 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 Plasmodium Falciparum Tyrosyl-Trna Synthetase, S234C Mutant, in Complex with ML901-Tyr within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:74.6
occ:1.00
 F12 A:66I401 0.0 74.6 1.0
C10 A:66I401 1.3 60.5 1.0
F11 A:66I401 2.1 64.9 1.0
O09 A:66I401 2.2 58.2 1.0
C08 A:66I401 3.4 53.2 1.0
N13 A:66I401 4.1 50.7 1.0
CD2 A:HIS70 4.4 58.0 1.0
C07 A:66I401 4.6 52.1 1.0
N01 A:66I401 4.9 51.2 1.0

Fluorine binding site 3 out of 4 in 7rot

Go back to Fluorine Binding Sites List in 7rot
Fluorine binding site 3 out of 4 in the Plasmodium Falciparum Tyrosyl-Trna Synthetase, S234C Mutant, 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 3 of Plasmodium Falciparum Tyrosyl-Trna Synthetase, S234C Mutant, in Complex with ML901-Tyr within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F400

b:59.2
occ:1.00
 F11 B:66I400 0.0 59.2 1.0
C10 B:66I400 1.4 60.1 1.0
F12 B:66I400 2.1 66.3 1.0
O09 B:66I400 2.3 55.1 1.0
NE2 B:GLN73 3.0 54.1 1.0
C08 B:66I400 3.1 53.9 1.0
N13 B:66I400 3.4 53.2 1.0
CD B:GLN73 3.9 57.7 1.0
CB B:HIS70 3.9 56.3 1.0
CD2 B:HIS70 4.0 61.8 1.0
CG B:HIS70 4.2 59.0 1.0
C07 B:66I400 4.4 55.6 1.0
OE1 B:GLN73 4.5 58.0 1.0
CG B:GLN73 4.7 52.7 1.0
N14 B:66I400 4.7 54.9 1.0
O19 B:66I400 4.8 53.2 1.0
O35 B:66I400 4.9 50.2 1.0

Fluorine binding site 4 out of 4 in 7rot

Go back to Fluorine Binding Sites List in 7rot
Fluorine binding site 4 out of 4 in the Plasmodium Falciparum Tyrosyl-Trna Synthetase, S234C Mutant, 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 4 of Plasmodium Falciparum Tyrosyl-Trna Synthetase, S234C Mutant, in Complex with ML901-Tyr within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F400

b:66.3
occ:1.00
 F12 B:66I400 0.0 66.3 1.0
C10 B:66I400 1.3 60.1 1.0
F11 B:66I400 2.1 59.2 1.0
O09 B:66I400 2.2 55.1 1.0
C08 B:66I400 3.5 53.9 1.0
N13 B:66I400 4.1 53.2 1.0
CD2 B:HIS70 4.4 61.8 1.0
C07 B:66I400 4.7 55.6 1.0
NE2 B:GLN73 4.9 54.1 1.0
N01 B:66I400 5.0 57.0 1.0

Reference:

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
Page generated: Fri Aug 2 12:19:17 2024

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