Fluorine in PDB 1eqh: The 2.7 Angstrom Model of Ovine Cox-1 Complexed with Flurbiprofen

All present enzymatic activity of The 2.7 Angstrom Model of Ovine Cox-1 Complexed with Flurbiprofen:
1.14.99.1;

The structure of The 2.7 Angstrom Model of Ovine Cox-1 Complexed with Flurbiprofen, PDB code: 1eqh was solved by P.J.Loll, B.S.Selinsky, K.Gupta, C.T.Sharkey, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	44.79 / 2.70
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	98.686, 206.518, 220.339, 90.00, 90.00, 90.00
R / Rfree (%)	21 / 24.2

The structure of The 2.7 Angstrom Model of Ovine Cox-1 Complexed with Flurbiprofen also contains other interesting chemical elements:

Iron

(Fe)

2 atoms

The binding sites of Fluorine atom in the The 2.7 Angstrom Model of Ovine Cox-1 Complexed with Flurbiprofen (pdb code 1eqh). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the The 2.7 Angstrom Model of Ovine Cox-1 Complexed with Flurbiprofen, PDB code: 1eqh:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the The 2.7 Angstrom Model of Ovine Cox-1 Complexed with Flurbiprofen


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of The 2.7 Angstrom Model of Ovine Cox-1 Complexed with Flurbiprofen within 5.0Å range: probe atom residue distance (Å) B Occ A:F701 b:47.3 occ:1.00 F A:FLP701 0.0 47.3 1.0 C11 A:FLP701 1.4 33.1 1.0 C10 A:FLP701 2.3 26.3 1.0 C6 A:FLP701 2.4 27.5 1.0 C2 A:FLP701 3.0 21.0 1.0 C1 A:FLP701 3.1 18.7 1.0 CD1 A:LEU352 3.3 22.0 1.0 CG1 A:ILE523 3.5 19.8 1.0 C9 A:FLP701 3.6 22.7 1.0 C7 A:FLP701 3.7 17.8 1.0 CG2 A:ILE523 4.0 10.6 1.0 CA A:ILE523 4.0 17.1 1.0 CB A:ILE523 4.0 15.5 1.0 CZ A:PHE518 4.1 12.8 1.0 C3 A:FLP701 4.1 17.1 1.0 C8 A:FLP701 4.2 22.9 1.0 CD1 A:ILE523 4.2 20.9 1.0 C A:FLP701 4.3 20.9 1.0 CE2 A:PHE518 4.4 18.9 1.0 C12 A:FLP701 4.8 24.1 1.0 CG A:LEU352 4.8 18.3 1.0 O A:ILE523 4.8 21.6 1.0 CB A:SER353 4.8 24.1 1.0 CB A:ALA527 4.9 13.1 1.0 C A:ILE523 4.9 18.1 1.0 CA A:SER353 4.9 23.3 1.0 N A:ILE523 5.0 20.6 1.0

Fluorine binding site 2 out of 2 in the The 2.7 Angstrom Model of Ovine Cox-1 Complexed with Flurbiprofen


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of The 2.7 Angstrom Model of Ovine Cox-1 Complexed with Flurbiprofen within 5.0Å range: probe atom residue distance (Å) B Occ B:F1701 b:47.3 occ:1.00 F B:FLP1701 0.0 47.3 1.0 C11 B:FLP1701 1.4 33.1 1.0 C10 B:FLP1701 2.3 26.3 1.0 C6 B:FLP1701 2.4 27.5 1.0 C2 B:FLP1701 3.0 21.0 1.0 C1 B:FLP1701 3.1 18.7 1.0 CD1 B:LEU352 3.4 22.0 1.0 C9 B:FLP1701 3.6 22.7 1.0 CG1 B:ILE523 3.7 19.8 1.0 C7 B:FLP1701 3.7 17.8 1.0 CG2 B:ILE523 3.8 10.6 1.0 CA B:ILE523 4.0 17.1 1.0 CB B:ILE523 4.0 15.5 1.0 CZ B:PHE518 4.1 12.8 1.0 C3 B:FLP1701 4.1 17.1 1.0 C8 B:FLP1701 4.2 22.9 1.0 C B:FLP1701 4.3 20.9 1.0 CE2 B:PHE518 4.4 18.9 1.0 CD1 B:ILE523 4.4 20.9 1.0 CB B:ALA527 4.8 13.1 1.0 C12 B:FLP1701 4.8 24.1 1.0 O B:ILE523 4.8 21.6 1.0 CA B:SER353 4.9 23.3 1.0 CG B:LEU352 4.9 18.3 1.0 N B:ILE523 4.9 20.6 1.0 CB B:SER353 4.9 24.1 1.0 C B:ILE523 4.9 18.1 1.0

B.S.Selinsky, K.Gupta, C.T.Sharkey, P.J.Loll. Structural Analysis of Nsaid Binding By Prostaglandin H2 Synthase: Time-Dependent and Time-Independent Inhibitors Elicit Identical Enzyme Conformations. Biochemistry V. 40 5172 2001.
ISSN: ISSN 0006-2960
PubMed: 11318639
DOI: 10.1021/BI010045S