Fluorine in PDB 3kw1: Structural Basis of the Activity and Substrate Specificity of the Fluoroacetyl-Coa Flk - Wild Type Flk in Complex with Facopan

The structure of Structural Basis of the Activity and Substrate Specificity of the Fluoroacetyl-Coa Flk - Wild Type Flk in Complex with Facopan, PDB code: 3kw1 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)	40.96 / 1.90
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	78.840, 71.547, 102.507, 90.00, 102.92, 90.00
R / Rfree (%)	20.9 / 26.9

The binding sites of Fluorine atom in the Structural Basis of the Activity and Substrate Specificity of the Fluoroacetyl-Coa Flk - Wild Type Flk in Complex with Facopan (pdb code 3kw1). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Structural Basis of the Activity and Substrate Specificity of the Fluoroacetyl-Coa Flk - Wild Type Flk in Complex with Facopan, PDB code: 3kw1:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Structural Basis of the Activity and Substrate Specificity of the Fluoroacetyl-Coa Flk - Wild Type Flk in Complex with Facopan


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 Flk - Wild Type Flk in Complex with Facopan within 5.0Å range: probe atom residue distance (Å) B Occ D:F140 b:36.1 occ:1.00 F4 D:ENW140 0.0 36.1 1.0 C3 D:ENW140 1.4 32.6 1.0 C2 D:ENW140 2.5 32.7 1.0 O5 D:ENW140 3.0 28.1 1.0 O D:HOH317 3.3 17.6 1.0 O4 D:ENW140 3.6 34.6 1.0 O C:HOH588 3.9 19.6 1.0 O D:PHE40 3.9 11.6 1.0 OG1 D:THR42 4.0 13.1 1.0 O C:GLY69 4.2 11.8 1.0 CG2 D:VAL39 4.2 11.7 1.0 N C:GLY69 4.2 12.1 1.0 ND1 D:HIS76 4.3 18.7 1.0 CE1 D:HIS76 4.3 15.5 1.0 N D:THR42 4.4 9.8 1.0 CD2 C:LEU68 4.4 20.1 1.0 CB C:LEU68 4.4 16.1 1.0 O D:HOH315 4.5 9.0 1.0 CD1 C:LEU68 4.6 24.2 1.0 CG C:LEU68 4.7 20.6 1.0 CA D:ALA41 4.8 10.4 1.0 C6 D:ENW140 4.9 35.5 1.0 CA C:LEU68 4.9 15.6 1.0 CG1 D:VAL23 4.9 19.6 1.0 C D:PHE40 4.9 10.7 1.0 CA C:GLY69 4.9 11.3 1.0 C D:ALA41 5.0 8.5 1.0 C C:LEU68 5.0 13.0 1.0

Fluorine binding site 2 out of 2 in the Structural Basis of the Activity and Substrate Specificity of the Fluoroacetyl-Coa Flk - Wild Type Flk in Complex with Facopan


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 Flk - Wild Type Flk in Complex with Facopan within 5.0Å range: probe atom residue distance (Å) B Occ F:F140 b:43.0 occ:1.00 F4 F:ENW140 0.0 43.0 1.0 C3 F:ENW140 1.4 42.7 1.0 C2 F:ENW140 2.5 42.2 1.0 O5 F:ENW140 2.8 37.3 1.0 O F:PHE40 3.6 12.4 1.0 O F:HOH368 3.6 23.5 1.0 O4 F:ENW140 3.6 43.1 1.0 CG2 F:VAL39 4.0 13.4 1.0 O F:HOH421 4.0 9.1 1.0 CE1 F:HIS76 4.1 6.9 1.0 ND1 F:HIS76 4.2 10.3 1.0 OG1 F:THR42 4.2 15.1 1.0 CD2 E:LEU68 4.4 23.2 1.0 N F:THR42 4.5 11.9 1.0 CA F:ALA41 4.5 11.1 1.0 CG1 F:VAL23 4.5 20.1 1.0 C F:PHE40 4.6 11.9 1.0 O E:GLY69 4.7 12.2 1.0 C6 F:ENW140 4.7 44.9 1.0 N E:GLY69 4.8 11.3 1.0 NE2 F:HIS76 4.9 16.3 1.0 C F:ALA41 4.9 11.2 1.0 CB E:LEU68 5.0 15.7 1.0 N F:ALA41 5.0 12.5 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