Fluorine in the structure of Structural Basis Of The Activity and Substrate Specificity of the Fluoroacetyl-Coa Flk - Wild Type Flk in Complex With Facopan (pdb 3kw1)
The binding sites of Fluorine atom in 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). This binding sites where shown with 5.0 Angstroms radius around Fluorine atom.
The 3kw1 structure 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, brief refinement statistics is given in the table below:
| Resolution (A) | 41.0-1.9 | | Space group | P1211 | | a (A) | 78.840 | | b (A) | 71.547 | | c (A) | 102.507 | | alpha (°) | 90.00 | | beta (°) | 102.92 | | gamma (°) | 90.00 | | Rfactor (%) | 20.9 | | Rfree (%) | 26.9 |
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Fluorine Binding Sites:Fluorine binding site 1 out of 2 in 3kw1
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Click to enlarge | 
Click to enlarge | Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Fluorine in the PDB 3kw1. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Fluorine atom, shown by VdW sphere
Residues shown as a stick model or VDW spheres: C: Leu68, C: Gly69, D: Val23, D: Val39, D: Phe40, D: Ala41, D: Thr42, D: His76, D: Enw140, C: Hoh588, D: Hoh315, D: Hoh317, | conact list:
| Atom | Atom | Distance (A) | | F | CB C:Leu68 | 4.43 | | F | CD1 C:Leu68 | 4.61 | | F | CD2 C:Leu68 | 4.41 | | F | C C:Leu68 | 4.99 | | F | CG C:Leu68 | 4.69 | | F | CA C:Leu68 | 4.86 | | F | O C:Gly69 | 4.20 | | F | N C:Gly69 | 4.24 | | F | CA C:Gly69 | 4.94 | | F | CG1 D:Val23 | 4.88 | | F | CG2 D:Val39 | 4.20 | | F | O D:Phe40 | 3.90 | | F | C D:Phe40 | 4.93 | | F | C D:Ala41 | 4.98 | | F | CA D:Ala41 | 4.76 | | F | N D:Thr42 | 4.41 | | F | OG1 D:Thr42 | 4.04 | | F | ND1 D:His76 | 4.32 | | F | CE1 D:His76 | 4.32 | | F | F4 D:Enw140 | 0.00 | | F | C6 D:Enw140 | 4.86 | | F | O5 D:Enw140 | 3.01 | | F | C3 D:Enw140 | 1.40 | | F | O4 D:Enw140 | 3.62 | | F | C2 D:Enw140 | 2.52 | | F | O C:Hoh588 | 3.89 | | F | O D:Hoh315 | 4.46 | | F | O D:Hoh317 | 3.32 |
| interactive model:
| Fluorine binding site 2 out of 2 in 3kw1
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Click to enlarge | 
Click to enlarge | Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Fluorine in the PDB 3kw1. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Fluorine atom, shown by VdW sphere
Residues shown as a stick model or VDW spheres: E: Leu68, E: Gly69, F: Val23, F: Val39, F: Phe40, F: Ala41, F: Thr42, F: His76, F: Enw140, F: Hoh368, F: Hoh421, | conact list:
| Atom | Atom | Distance (A) | | F | CB E:Leu68 | 4.98 | | F | CD2 E:Leu68 | 4.44 | | F | O E:Gly69 | 4.68 | | F | N E:Gly69 | 4.79 | | F | CG1 F:Val23 | 4.55 | | F | CG2 F:Val39 | 3.95 | | F | O F:Phe40 | 3.55 | | F | C F:Phe40 | 4.56 | | F | N F:Ala41 | 4.99 | | F | C F:Ala41 | 4.87 | | F | CA F:Ala41 | 4.51 | | F | N F:Thr42 | 4.48 | | F | OG1 F:Thr42 | 4.24 | | F | NE2 F:His76 | 4.86 | | F | ND1 F:His76 | 4.18 | | F | CE1 F:His76 | 4.07 | | F | F4 F:Enw140 | 0.00 | | F | C6 F:Enw140 | 4.71 | | F | O5 F:Enw140 | 2.82 | | F | C3 F:Enw140 | 1.38 | | F | O4 F:Enw140 | 3.62 | | F | C2 F:Enw140 | 2.46 | | F | O F:Hoh368 | 3.59 | | F | O F:Hoh421 | 4.00 |
| interactive model:
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