Fluorine in PDB 3kvi: Structural Basis of the Activity and Substrate Specificity of the Fluoroacetyl-Coa Thioesterase Flk - T42A Mutant in Complex with Fluoro-Acetate

The structure of Structural Basis of the Activity and Substrate Specificity of the Fluoroacetyl-Coa Thioesterase Flk - T42A Mutant in Complex with Fluoro-Acetate, PDB code: 3kvi was solved by M.V.B.Dias, F.Huang, D.Y.Chirgadze, M.Tosin, D.Spiteller, E.F.Valentine, P.F.Leadlay, J.B.Spencer, T.L.Blundell, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	33.48 / 1.76
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	61.630, 92.410, 49.580, 90.00, 101.55, 90.00
R / Rfree (%)	18.7 / 25.2

The binding sites of Fluorine atom in the Structural Basis of the Activity and Substrate Specificity of the Fluoroacetyl-Coa Thioesterase Flk - T42A Mutant in Complex with Fluoro-Acetate (pdb code 3kvi). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Structural Basis of the Activity and Substrate Specificity of the Fluoroacetyl-Coa Thioesterase Flk - T42A Mutant in Complex with Fluoro-Acetate, PDB code: 3kvi:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the Structural Basis of the Activity and Substrate Specificity of the Fluoroacetyl-Coa Thioesterase Flk - T42A Mutant in Complex with Fluoro-Acetate


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structural Basis of the Activity and Substrate Specificity of the Fluoroacetyl-Coa Thioesterase Flk - T42A Mutant in Complex with Fluoro-Acetate within 5.0Å range: probe atom residue distance (Å) B Occ A:F140 b:36.9 occ:1.00 F A:FAH140 0.0 36.9 1.0 CH3 A:FAH140 1.4 38.5 1.0 C A:FAH140 2.5 39.2 1.0 OE2 A:GLU50 2.7 29.0 1.0 OXT A:FAH140 2.9 36.8 1.0 N A:GLY69 3.0 19.1 1.0 NH2 A:ARG120 3.4 20.0 1.0 O A:FAH140 3.6 41.0 1.0 CA A:LEU68 3.8 22.0 1.0 CD A:GLU50 3.8 26.8 1.0 C A:LEU68 3.8 19.3 1.0 CE1 B:PHE36 3.9 28.9 1.0 NH1 A:ARG120 4.0 16.9 1.0 CA A:GLY69 4.0 17.0 1.0 OE1 A:GLU50 4.1 32.5 1.0 CZ A:ARG120 4.1 21.0 1.0 CD2 A:LEU68 4.4 30.8 1.0 CD1 B:PHE36 4.4 31.7 1.0 O A:SER67 4.5 17.9 1.0 CB A:LEU68 4.6 23.6 1.0 O A:GLY69 4.8 21.1 1.0 N A:LEU68 4.8 19.2 1.0 C A:GLY69 5.0 18.5 1.0 CG2 B:VAL23 5.0 20.6 1.0

Fluorine binding site 2 out of 4 in the Structural Basis of the Activity and Substrate Specificity of the Fluoroacetyl-Coa Thioesterase Flk - T42A Mutant in Complex with Fluoro-Acetate


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structural Basis of the Activity and Substrate Specificity of the Fluoroacetyl-Coa Thioesterase Flk - T42A Mutant in Complex with Fluoro-Acetate within 5.0Å range: probe atom residue distance (Å) B Occ A:F141 b:43.8 occ:1.00 F A:FAH141 0.0 43.8 1.0 CH3 A:FAH141 1.4 43.5 1.0 C A:FAH141 2.3 43.6 1.0 OXT A:FAH141 2.4 44.8 1.0 O A:HOH393 2.6 38.7 1.0 O A:FAH142 2.9 44.0 1.0 O B:GLY69 3.0 15.7 1.0 O B:FAH140 3.2 39.0 1.0 O A:FAH141 3.5 43.4 1.0 C A:FAH142 3.5 44.3 1.0 OXT A:FAH142 3.7 44.4 1.0 CB A:HIS76 3.8 20.6 1.0 C B:FAH140 3.9 37.4 1.0 CB B:LEU68 4.2 15.2 1.0 C B:GLY69 4.2 15.3 1.0 CD1 B:LEU68 4.5 19.4 1.0 O A:HIS76 4.5 22.4 1.0 O A:ALA78 4.5 21.1 1.0 CH3 A:FAH142 4.6 44.9 1.0 CG A:HIS76 4.6 19.6 1.0 CH3 B:FAH140 4.6 37.1 1.0 OXT B:FAH140 4.7 38.8 1.0 N B:GLY69 4.7 14.1 1.0 CG B:LEU68 4.7 21.4 1.0 CD2 B:LEU68 4.7 24.5 1.0 C A:HIS76 4.7 19.9 1.0 CB A:ALA79 4.8 24.2 1.0 O A:HOH179 4.8 17.6 1.0 C A:ALA78 4.8 21.8 1.0 ND1 A:HIS76 4.9 28.7 1.0 CA A:HIS76 4.9 17.2 1.0 CA B:GLY69 5.0 14.2 1.0 CA A:ALA79 5.0 20.4 1.0

Fluorine binding site 3 out of 4 in the Structural Basis of the Activity and Substrate Specificity of the Fluoroacetyl-Coa Thioesterase Flk - T42A Mutant in Complex with Fluoro-Acetate


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Structural Basis of the Activity and Substrate Specificity of the Fluoroacetyl-Coa Thioesterase Flk - T42A Mutant in Complex with Fluoro-Acetate within 5.0Å range: probe atom residue distance (Å) B Occ A:F142 b:43.8 occ:1.00 F A:FAH142 0.0 43.8 1.0 CH3 A:FAH142 1.4 44.9 1.0 C A:FAH142 2.2 44.3 1.0 OXT A:FAH142 2.9 44.4 1.0 O A:HOH181 2.9 17.5 1.0 O A:FAH142 3.0 44.0 1.0 SD A:MET45 3.2 27.3 0.7 CE A:MET45 3.4 10.2 0.3 CB A:MET45 3.5 16.4 0.7 CB A:MET45 3.5 15.2 0.3 CG A:MET45 3.7 17.8 0.7 CD2 A:PHE40 3.8 15.9 1.0 CG A:MET45 3.9 14.2 0.3 O A:HOH179 4.0 17.6 1.0 CE A:MET45 4.1 26.2 0.7 O A:PHE40 4.1 13.8 1.0 CD1 A:ILE113 4.2 16.5 1.0 CE2 A:PHE40 4.5 14.8 1.0 CG A:PHE40 4.5 14.0 1.0 SD A:MET45 4.6 9.8 0.3 CB A:PHE40 4.6 13.4 1.0 O A:ALA41 4.6 16.4 1.0 CD2 A:HIS76 4.6 22.1 1.0 O A:ALA78 4.7 21.1 1.0 CA A:ALA42 4.7 17.0 1.0 CG1 A:ILE113 4.8 15.9 1.0 CA A:MET45 4.8 16.2 1.0 C A:ALA41 4.8 16.9 1.0 C A:PHE40 4.9 14.3 1.0 O A:ILE113 4.9 12.8 1.0 N A:ALA42 4.9 16.1 1.0

Fluorine binding site 4 out of 4 in the Structural Basis of the Activity and Substrate Specificity of the Fluoroacetyl-Coa Thioesterase Flk - T42A Mutant in Complex with Fluoro-Acetate


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Structural Basis of the Activity and Substrate Specificity of the Fluoroacetyl-Coa Thioesterase Flk - T42A Mutant in Complex with Fluoro-Acetate within 5.0Å range: probe atom residue distance (Å) B Occ B:F140 b:31.2 occ:1.00 F B:FAH140 0.0 31.2 1.0 CH3 B:FAH140 1.4 37.1 1.0 C B:FAH140 2.3 37.4 1.0 OE2 B:GLU50 2.8 28.1 1.0 N A:ALA42 2.8 16.1 1.0 OXT B:FAH140 2.9 38.8 1.0 O B:FAH140 3.2 39.0 1.0 O B:HOH392 3.4 16.9 1.0 CA A:ALA41 3.6 15.6 1.0 O B:HOH277 3.7 34.6 1.0 CB A:ALA42 3.7 17.9 1.0 C A:ALA41 3.7 16.9 1.0 CD B:GLU50 3.7 27.7 1.0 CA A:ALA42 3.8 17.0 1.0 OE1 B:GLU50 3.9 29.7 1.0 CG2 A:VAL23 3.9 14.8 1.0 CB A:ALA41 4.0 15.0 1.0 O A:PHE40 4.5 13.8 1.0 OXT A:FAH142 4.6 44.4 1.0 N A:GLY43 4.7 16.1 1.0 C A:ALA42 4.8 15.3 1.0 O A:ALA41 4.8 16.4 1.0 N A:ALA41 4.9 14.0 1.0 CB A:VAL23 4.9 18.1 1.0 CG1 A:VAL23 5.0 17.1 1.0

M.V.Dias, F.Huang, D.Y.Chirgadze, M.Tosin, D.Spiteller, E.F.Dry, P.F.Leadlay, J.B.Spencer, T.L.Blundell. Structural Basis For the Activity and Substrate Specificity of Fluoroacetyl-Coa Thioesterase Flk. J.Biol.Chem. V. 285 22495 2010.
ISSN: ISSN 0021-9258
PubMed: 20430898
DOI: 10.1074/JBC.M110.107177