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

Protein crystallography data

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

Fluorine Binding Sites:

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 3kw1

Go back to Fluorine Binding Sites List in 3kw1
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 3kw1

Go back to Fluorine Binding Sites List in 3kw1
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

Reference:

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
Page generated: Mon Jul 14 17:37:46 2025

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