Fluorine in PDB 8hnz: Crystal Structure of Cytochrome P450 NASF5053 Mutant E73S Complexed with 6FCWP

The structure of Crystal Structure of Cytochrome P450 NASF5053 Mutant E73S Complexed with 6FCWP, PDB code: 8hnz was solved by B.D.Ma, W.Tian, X.Qu, X.D.Kong, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	36.16 / 1.50
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	91.475, 106.834, 42.342, 90, 90, 90
R / Rfree (%)	18.7 / 21.1

The structure of Crystal Structure of Cytochrome P450 NASF5053 Mutant E73S Complexed with 6FCWP also contains other interesting chemical elements:

Iron	(Fe)	1 atom
Calcium	(Ca)	1 atom

The binding sites of Fluorine atom in the Crystal Structure of Cytochrome P450 NASF5053 Mutant E73S Complexed with 6FCWP (pdb code 8hnz). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of Cytochrome P450 NASF5053 Mutant E73S Complexed with 6FCWP, PDB code: 8hnz:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of Cytochrome P450 NASF5053 Mutant E73S Complexed with 6FCWP


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Cytochrome P450 NASF5053 Mutant E73S Complexed with 6FCWP within 5.0Å range: probe atom residue distance (Å) B Occ A:F403 b:17.1 occ:1.00 F19 A:3I5403 0.0 17.1 1.0 C18 A:3I5403 1.4 13.0 1.0 C20 A:3I5403 2.4 15.7 1.0 C17 A:3I5403 2.4 16.6 1.0 O A:HOH603 2.7 18.4 1.0 N14 A:3I5404 3.2 15.8 1.0 CG2 A:THR241 3.2 14.7 1.0 C15 A:3I5404 3.5 16.1 1.0 ND A:HEM401 3.6 11.8 1.0 C21 A:3I5403 3.7 14.6 1.0 C16 A:3I5403 3.7 19.1 1.0 C1D A:HEM401 3.7 11.7 1.0 C16 A:3I5404 3.7 18.4 1.0 CZ A:PHE388 3.8 15.8 1.0 C13 A:3I5404 3.9 16.0 1.0 CE1 A:PHE388 4.0 19.1 1.0 CHD A:HEM401 4.0 12.4 1.0 C15 A:3I5403 4.1 13.9 1.0 C4C A:HEM401 4.2 12.4 1.0 C4D A:HEM401 4.2 10.1 1.0 NC A:HEM401 4.2 12.4 1.0 FE A:HEM401 4.2 14.0 1.0 C2D A:HEM401 4.3 11.9 1.0 C21 A:3I5404 4.3 12.5 1.0 CB A:THR241 4.4 13.2 1.0 O A:ALA237 4.4 14.1 1.0 C12 A:3I5404 4.6 13.5 1.0 C3D A:HEM401 4.6 11.2 1.0 CE2 A:PHE388 4.7 16.5 1.0 C17 A:3I5404 4.7 19.5 1.0 CHA A:HEM401 4.8 12.2 1.0 CA A:ALA237 4.8 14.9 1.0 CD1 A:PHE388 4.9 14.9 1.0 C12 A:3I5403 5.0 15.5 1.0 OG1 A:THR241 5.0 15.7 1.0 NA A:HEM401 5.0 12.9 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of Cytochrome P450 NASF5053 Mutant E73S Complexed with 6FCWP


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Cytochrome P450 NASF5053 Mutant E73S Complexed with 6FCWP within 5.0Å range: probe atom residue distance (Å) B Occ A:F404 b:18.8 occ:1.00 F19 A:3I5404 0.0 18.8 1.0 C18 A:3I5404 1.4 19.9 1.0 C20 A:3I5404 2.3 17.6 1.0 C17 A:3I5404 2.4 19.5 1.0 CD1 A:LEU77 3.2 22.8 1.0 C04 A:3I5403 3.4 16.2 1.0 N03 A:3I5403 3.5 16.7 1.0 C16 A:3I5404 3.6 18.4 1.0 C21 A:3I5404 3.6 12.5 1.0 CD2 A:PHE387 3.8 13.9 1.0 C07 A:3I5403 3.8 19.4 1.0 CE2 A:PHE387 3.9 11.7 1.0 C02 A:3I5403 4.0 16.2 1.0 CD2 A:LEU172 4.0 13.2 1.0 C15 A:3I5404 4.1 16.1 1.0 C06 A:3I5403 4.2 15.1 1.0 C05 A:3I5403 4.4 14.3 1.0 C10 A:3I5403 4.4 15.7 1.0 C06 A:3I5404 4.5 18.6 1.0 C08 A:3I5403 4.5 20.2 1.0 O01 A:3I5404 4.5 22.5 1.0 O01 A:3I5403 4.5 14.1 1.0 C07 A:3I5404 4.6 21.3 1.0 CZ A:PHE388 4.6 15.8 1.0 CG A:LEU77 4.6 20.5 1.0 CE2 A:PHE388 4.8 16.5 1.0 N09 A:3I5403 4.9 18.1 1.0 CG A:PHE387 4.9 14.6 1.0 C12 A:3I5404 4.9 13.5 1.0

W.Tian, B.D.Ma, X.D.Kong, X.Qu. Crystal Structure of Cytochrome P450 NASF5053 Mutant E73S Complexed with 6FCWP To Be Published.