Fluorine in PDB 3kv8: Structural Basis of the Activity and Substrate Specificity of the Fluoroacetyl-Coa Thioesterase Flk - Wild Type Flk in Complex with Fluoro-Acetate

The structure of Structural Basis of the Activity and Substrate Specificity of the Fluoroacetyl-Coa Thioesterase Flk - Wild Type Flk in Complex with Fluoro-Acetate, PDB code: 3kv8 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)	28.67 / 1.85
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	62.430, 92.990, 50.090, 90.00, 101.58, 90.00
R / Rfree (%)	16.9 / 22.8

The binding sites of Fluorine atom in the Structural Basis of the Activity and Substrate Specificity of the Fluoroacetyl-Coa Thioesterase Flk - Wild Type Flk in Complex with Fluoro-Acetate (pdb code 3kv8). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Structural Basis of the Activity and Substrate Specificity of the Fluoroacetyl-Coa Thioesterase Flk - Wild Type Flk in Complex with Fluoro-Acetate, PDB code: 3kv8:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in the Structural Basis of the Activity and Substrate Specificity of the Fluoroacetyl-Coa Thioesterase Flk - Wild Type Flk 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 - Wild Type Flk in Complex with Fluoro-Acetate within 5.0Å range: probe atom residue distance (Å) B Occ A:F140 b:29.4 occ:1.00 F A:FAH140 0.0 29.4 1.0 CH3 A:FAH140 1.4 35.7 1.0 C A:FAH140 2.4 37.3 1.0 F A:FAH142 2.6 47.4 1.0 OXT A:FAH142 2.6 47.6 1.0 O A:FAH140 2.7 36.5 1.0 N A:THR42 2.8 12.9 1.0 OG1 A:THR42 3.3 15.0 1.0 C A:FAH142 3.3 45.7 1.0 OXT A:FAH140 3.4 38.0 1.0 CH3 A:FAH142 3.4 47.7 1.0 CA A:ALA41 3.4 14.8 1.0 OE2 B:GLU50 3.5 30.5 1.0 C A:ALA41 3.6 13.7 1.0 CB A:THR42 3.7 14.5 1.0 O B:HOH277 3.7 37.1 1.0 CG2 A:VAL23 3.8 21.2 1.0 CA A:THR42 3.8 15.1 1.0 OE1 B:GLU50 3.8 24.8 1.0 CB A:ALA41 3.8 13.9 1.0 CD B:GLU50 4.1 25.0 1.0 O A:FAH142 4.3 46.7 1.0 N A:GLY43 4.6 15.2 1.0 O A:PHE40 4.7 13.8 1.0 O A:ALA41 4.7 13.2 1.0 N A:ALA41 4.7 13.8 1.0 C A:THR42 4.8 14.5 1.0 CB A:VAL23 4.9 22.8 1.0

Fluorine binding site 2 out of 6 in the Structural Basis of the Activity and Substrate Specificity of the Fluoroacetyl-Coa Thioesterase Flk - Wild Type Flk 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 - Wild Type Flk in Complex with Fluoro-Acetate within 5.0Å range: probe atom residue distance (Å) B Occ A:F141 b:36.0 occ:1.00 F A:FAH141 0.0 36.0 1.0 CH3 A:FAH141 1.4 35.8 1.0 C A:FAH141 2.4 36.6 1.0 F B:FAH141 2.6 35.6 1.0 O B:HOH182 3.0 17.6 1.0 O A:FAH141 3.0 36.2 1.0 OXT A:FAH141 3.2 37.1 1.0 O B:FAH141 3.4 42.3 1.0 OE1 A:GLU50 3.5 29.1 1.0 O B:HOH276 3.7 23.0 1.0 CH3 B:FAH141 3.7 38.6 1.0 CG1 B:VAL23 3.8 13.4 1.0 CG2 B:VAL23 3.8 18.5 1.0 C B:FAH141 3.9 40.5 1.0 CB B:ALA41 4.1 12.2 1.0 N B:THR42 4.3 13.4 1.0 CB B:VAL23 4.4 16.1 1.0 CE1 B:PHE33 4.4 24.8 1.0 CZ B:PHE33 4.4 27.9 1.0 CA B:ALA41 4.4 15.4 1.0 CD A:GLU50 4.8 28.6 1.0 OXT B:FAH141 4.8 40.9 1.0 CA B:VAL23 4.8 16.0 1.0 CE2 B:PHE33 4.9 26.1 1.0 C B:ALA41 4.9 14.4 1.0 CD1 B:PHE33 4.9 23.3 1.0 OG1 B:THR42 5.0 15.4 1.0 CD2 B:LEU26 5.0 17.0 1.0

Fluorine binding site 3 out of 6 in the Structural Basis of the Activity and Substrate Specificity of the Fluoroacetyl-Coa Thioesterase Flk - Wild Type Flk 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 - Wild Type Flk in Complex with Fluoro-Acetate within 5.0Å range: probe atom residue distance (Å) B Occ A:F142 b:47.4 occ:1.00 F A:FAH142 0.0 47.4 1.0 CH3 A:FAH142 1.4 47.7 1.0 C A:FAH142 2.3 45.7 1.0 OXT A:FAH142 2.5 47.6 1.0 F A:FAH140 2.6 29.4 1.0 O A:FAH142 3.5 46.7 1.0 CH3 A:FAH140 3.7 35.7 1.0 CB A:ALA41 3.7 13.9 1.0 CG1 A:VAL23 3.7 19.9 1.0 CG2 A:VAL23 3.8 21.2 1.0 OE2 B:GLU50 3.8 30.5 1.0 CE2 A:PHE33 4.1 33.8 1.0 CB A:VAL23 4.1 22.8 1.0 O B:HOH277 4.1 37.1 1.0 CD2 A:LEU26 4.2 15.8 1.0 CA A:ALA41 4.3 14.8 1.0 CD B:GLU50 4.3 25.0 1.0 CA A:VAL23 4.3 20.1 1.0 N A:THR42 4.3 12.9 1.0 CZ A:PHE33 4.3 32.4 1.0 OE1 B:GLU50 4.4 24.8 1.0 CD2 A:PHE33 4.6 35.7 1.0 C A:FAH140 4.6 37.3 1.0 C A:ALA41 4.8 13.7 1.0 O A:VAL23 4.8 15.8 1.0 O A:FAH140 4.9 36.5 1.0 N A:GLY43 4.9 15.2 1.0

Fluorine binding site 4 out of 6 in the Structural Basis of the Activity and Substrate Specificity of the Fluoroacetyl-Coa Thioesterase Flk - Wild Type Flk 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 - Wild Type Flk in Complex with Fluoro-Acetate within 5.0Å range: probe atom residue distance (Å) B Occ A:F143 b:37.6 occ:1.00 F A:FAH143 0.0 37.6 1.0 CH3 A:FAH143 1.4 40.3 1.0 C A:FAH143 2.5 39.8 1.0 OXT A:FAH143 2.7 37.3 1.0 O A:HOH179 2.9 14.8 1.0 OXT A:FAH140 3.4 38.0 1.0 CB A:ALA79 3.5 19.5 1.0 CA A:ALA79 3.6 18.0 1.0 O A:FAH143 3.7 39.8 1.0 CG2 A:VAL39 3.9 15.7 1.0 C A:FAH140 3.9 37.3 1.0 CD2 B:LEU68 4.2 26.3 1.0 CE1 A:HIS76 4.2 10.7 1.0 NE2 A:HIS76 4.2 15.3 1.0 O A:ALA78 4.3 17.1 1.0 N A:ALA79 4.3 17.5 1.0 CH3 A:FAH140 4.4 35.7 1.0 CB A:VAL39 4.4 15.6 1.0 O A:PHE40 4.5 13.8 1.0 C A:ALA78 4.5 17.1 1.0 ND1 A:HIS76 4.6 13.2 1.0 O A:FAH140 4.6 36.5 1.0 O A:HOH218 4.6 48.0 1.0 CZ B:PHE128 4.6 19.5 1.0 CD1 B:LEU68 4.7 21.6 1.0 O A:HOH181 4.8 15.9 1.0 CD2 A:HIS76 4.8 14.9 1.0 C A:ALA79 4.9 16.1 1.0 CG B:LEU68 4.9 21.1 1.0 N A:THR80 5.0 15.4 1.0 CG A:HIS76 5.0 12.1 1.0

Fluorine binding site 5 out of 6 in the Structural Basis of the Activity and Substrate Specificity of the Fluoroacetyl-Coa Thioesterase Flk - Wild Type Flk 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 5 of Structural Basis of the Activity and Substrate Specificity of the Fluoroacetyl-Coa Thioesterase Flk - Wild Type Flk in Complex with Fluoro-Acetate within 5.0Å range: probe atom residue distance (Å) B Occ B:F140 b:36.3 occ:1.00 F B:FAH140 0.0 36.3 1.0 CH3 B:FAH140 1.4 34.2 1.0 C B:FAH140 2.5 35.9 1.0 OXT B:FAH140 2.8 33.9 1.0 O B:HOH202 2.9 15.1 1.0 CB B:ALA79 3.3 20.9 1.0 O B:FAH140 3.6 35.4 1.0 OXT B:FAH141 3.6 40.9 1.0 CH3 B:FAH141 3.6 38.6 1.0 CA B:ALA79 3.6 20.4 1.0 CG2 B:VAL39 3.8 17.7 1.0 C B:FAH141 3.8 40.5 1.0 CE1 B:HIS76 4.1 11.9 1.0 O B:PHE40 4.2 14.2 1.0 NE2 B:HIS76 4.3 14.9 1.0 CD2 A:LEU68 4.3 24.6 1.0 N B:ALA79 4.3 19.9 1.0 O B:ALA78 4.4 21.2 1.0 CB B:VAL39 4.4 20.6 1.0 ND1 B:HIS76 4.6 16.3 1.0 C B:ALA78 4.6 20.2 1.0 O B:HOH201 4.7 19.1 1.0 CD1 A:LEU68 4.8 24.0 1.0 CD2 B:HIS76 4.8 16.9 1.0 O B:FAH141 4.8 42.3 1.0 C B:ALA79 4.9 19.3 1.0 CZ A:PHE128 4.9 20.2 1.0 F B:FAH141 4.9 35.6 1.0 CG A:LEU68 4.9 20.9 1.0 N B:THR80 4.9 16.3 1.0 CG B:HIS76 5.0 16.4 1.0

Fluorine binding site 6 out of 6 in the Structural Basis of the Activity and Substrate Specificity of the Fluoroacetyl-Coa Thioesterase Flk - Wild Type Flk 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 6 of Structural Basis of the Activity and Substrate Specificity of the Fluoroacetyl-Coa Thioesterase Flk - Wild Type Flk in Complex with Fluoro-Acetate within 5.0Å range: probe atom residue distance (Å) B Occ B:F141 b:35.6 occ:1.00 F B:FAH141 0.0 35.6 1.0 CH3 B:FAH141 1.4 38.6 1.0 C B:FAH141 2.2 40.5 1.0 O B:HOH276 2.6 23.0 1.0 O B:FAH141 2.6 42.3 1.0 F A:FAH141 2.6 36.0 1.0 N B:THR42 2.8 13.4 1.0 OXT B:FAH141 3.1 40.9 1.0 OG1 B:THR42 3.1 15.4 1.0 CA B:ALA41 3.4 15.4 1.0 C A:FAH141 3.5 36.6 1.0 CH3 A:FAH141 3.6 35.8 1.0 C B:ALA41 3.6 14.4 1.0 OXT A:FAH141 3.7 37.1 1.0 CB B:THR42 3.7 14.9 1.0 CA B:THR42 3.8 13.7 1.0 O A:FAH141 3.9 36.2 1.0 CG2 B:VAL23 3.9 18.5 1.0 O B:HOH182 4.0 17.6 1.0 CB B:ALA41 4.1 12.2 1.0 OE1 A:GLU50 4.1 29.1 1.0 O B:PHE40 4.2 14.2 1.0 N B:ALA41 4.6 14.5 1.0 ND1 B:HIS76 4.7 16.3 1.0 CE1 B:HIS76 4.7 11.9 1.0 OXT B:FAH140 4.8 33.9 1.0 C B:PHE40 4.8 13.9 1.0 O B:ALA41 4.8 14.5 1.0 F B:FAH140 4.9 36.3 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