Fluorine in PDB 5v3q: Human GSTO1-1 Complexed with ML175

All present enzymatic activity of Human GSTO1-1 Complexed with ML175:
1.20.4.2; 1.8.5.1; 2.5.1.18;

The structure of Human GSTO1-1 Complexed with ML175, PDB code: 5v3q was solved by A.J.Oakley, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	49.45 / 2.25
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	57.103, 57.103, 139.613, 90.00, 90.00, 120.00
R / Rfree (%)	17 / 23.3

The binding sites of Fluorine atom in the Human GSTO1-1 Complexed with ML175 (pdb code 5v3q). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Human GSTO1-1 Complexed with ML175, PDB code: 5v3q:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Human GSTO1-1 Complexed with ML175


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Human GSTO1-1 Complexed with ML175 within 5.0Å range: probe atom residue distance (Å) B Occ A:F801 b:60.7 occ:0.80 F14 A:MLX801 0.0 60.7 0.8 C13 A:MLX801 1.4 60.8 0.8 F16 A:MLX801 2.2 65.3 0.8 F15 A:MLX801 2.3 57.8 0.8 C11 A:MLX801 2.4 53.5 0.8 O12 A:MLX801 2.8 49.3 0.8 CZ2 A:TRP222 3.3 43.2 1.0 N10 A:MLX801 3.3 51.0 0.8 O A:HOH925 3.5 44.8 1.0 CH2 A:TRP222 3.6 45.7 1.0 CG1 A:VAL127 3.6 51.4 1.0 CE2 A:TRP222 4.5 41.5 1.0 C09 A:MLX801 4.6 48.9 0.8 SD A:MET187 4.6 50.1 1.0 CD1 A:ILE131 4.6 58.7 1.0 CD1 A:LEU226 4.8 45.3 1.0 CE A:MET187 4.8 53.0 1.0 CG1 A:ILE131 4.9 62.6 1.0 O A:VAL127 5.0 49.0 1.0

Fluorine binding site 2 out of 3 in the Human GSTO1-1 Complexed with ML175


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Human GSTO1-1 Complexed with ML175 within 5.0Å range: probe atom residue distance (Å) B Occ A:F801 b:57.8 occ:0.80 F15 A:MLX801 0.0 57.8 0.8 C13 A:MLX801 1.4 60.8 0.8 F16 A:MLX801 2.2 65.3 0.8 F14 A:MLX801 2.3 60.7 0.8 C11 A:MLX801 2.5 53.5 0.8 N10 A:MLX801 2.9 51.0 0.8 O12 A:MLX801 3.5 49.3 0.8 CG1 A:ILE131 3.8 62.6 1.0 CE2 A:TYR229 3.9 60.5 1.0 CD1 A:LEU226 4.1 45.3 1.0 CD1 A:ILE131 4.2 58.7 1.0 CD2 A:TYR229 4.3 57.4 1.0 C09 A:MLX801 4.3 48.9 0.8 CZ A:TYR229 4.8 60.0 1.0 O A:VAL127 4.9 49.0 1.0 CZ2 A:TRP222 4.9 43.2 1.0 C08 A:MLX801 4.9 44.9 0.8 O A:HOH925 4.9 44.8 1.0 CG1 A:VAL127 5.0 51.4 1.0

Fluorine binding site 3 out of 3 in the Human GSTO1-1 Complexed with ML175


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Human GSTO1-1 Complexed with ML175 within 5.0Å range: probe atom residue distance (Å) B Occ A:F801 b:65.3 occ:0.80 F16 A:MLX801 0.0 65.3 0.8 C13 A:MLX801 1.3 60.8 0.8 F14 A:MLX801 2.2 60.7 0.8 F15 A:MLX801 2.2 57.8 0.8 C11 A:MLX801 2.3 53.5 0.8 O12 A:MLX801 2.6 49.3 0.8 O A:HOH925 3.0 44.8 1.0 N10 A:MLX801 3.5 51.0 0.8 CZ2 A:TRP222 3.5 43.2 1.0 CE2 A:PHE225 3.8 35.4 1.0 CD1 A:LEU226 4.0 45.3 1.0 CH2 A:TRP222 4.2 45.7 1.0 CE2 A:TRP222 4.3 41.5 1.0 CD2 A:TYR229 4.5 57.4 1.0 CE2 A:TYR229 4.5 60.5 1.0 CD2 A:PHE225 4.6 36.4 1.0 NE1 A:TRP222 4.6 40.1 1.0 C09 A:MLX801 4.6 48.9 0.8 CZ A:PHE225 4.7 34.8 1.0 C08 A:MLX801 4.7 44.9 0.8

D.Menon, A.Innes, A.J.Oakley, J.E.Dahlstrom, L.M.Jensen, A.Brustle, P.Tummala, M.Rooke, M.G.Casarotto, J.B.Baell, N.Nguyen, Y.Xie, M.Cuellar, J.Strasser, J.L.Dahlin, M.A.Walters, G.Burgio, L.A.J.O'neill, P.G.Board. GSTO1-1 Plays A Pro-Inflammatory Role in Models of Inflammation, Colitis and Obesity. Sci Rep V. 7 17832 2017.
ISSN: ESSN 2045-2322
PubMed: 29259211
DOI: 10.1038/S41598-017-17861-6