Fluorine in PDB 1r9o: Crystal Structure of P4502C9 with Flurbiprofen Bound

All present enzymatic activity of Crystal Structure of P4502C9 with Flurbiprofen Bound:
1.14.14.1;

The structure of Crystal Structure of P4502C9 with Flurbiprofen Bound, PDB code: 1r9o was solved by M.R.Wester, J.K.Yano, G.A.Schoch, K.J.Griffin, C.D.Stout, E.F.Johnson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 2.00
Space group	H 3
Cell size a, b, c (Å), α, β, γ (°)	91.047, 91.047, 169.480, 90.00, 90.00, 120.00
R / Rfree (%)	19.1 / 23.6

The structure of Crystal Structure of P4502C9 with Flurbiprofen Bound also contains other interesting chemical elements:

Iron

(Fe)

1 atom

The binding sites of Fluorine atom in the Crystal Structure of P4502C9 with Flurbiprofen Bound (pdb code 1r9o). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Crystal Structure of P4502C9 with Flurbiprofen Bound, PDB code: 1r9o:

Fluorine binding site 1 out of 1 in the Crystal Structure of P4502C9 with Flurbiprofen Bound


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 P4502C9 with Flurbiprofen Bound within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:55.2 occ:1.00 F A:FLP501 0.0 55.2 1.0 C11 A:FLP501 1.4 52.0 1.0 C10 A:FLP501 2.4 51.6 1.0 C6 A:FLP501 2.5 49.6 1.0 C2 A:FLP501 3.1 46.9 1.0 C3 A:FLP501 3.1 46.1 1.0 CD1 A:ILE205 3.6 45.5 1.0 O A:HOH842 3.6 54.2 1.0 C9 A:FLP501 3.7 50.2 1.0 C7 A:FLP501 3.8 49.6 1.0 O1 A:GOL502 4.0 48.3 1.0 CD1 A:LEU208 4.0 54.3 1.0 C8 A:FLP501 4.3 50.3 1.0 C4 A:FLP501 4.3 43.9 1.0 C1 A:FLP501 4.3 46.3 1.0 CG1 A:ILE205 4.5 46.3 1.0 O2 A:GOL502 4.6 49.5 1.0 O A:GLY296 4.9 36.9 1.0 CB A:LEU208 4.9 53.8 1.0 C12 A:FLP501 5.0 50.6 1.0

M.R.Wester, J.K.Yano, G.A.Schoch, C.Yang, K.J.Griffin, C.D.Stout, E.F.Johnson. The Structure of Human Cytochrome P450 2C9 Complexed with Flurbiprofen at 2.0 A Resolution J.Biol.Chem. V. 279 35630 2004.
ISSN: ISSN 0021-9258
PubMed: 15181000
DOI: 10.1074/JBC.M405427200