Fluorine in PDB 3n8z: Crystal Structure of Cyclooxygenase-1 in Complex with Flurbiprofen

All present enzymatic activity of Crystal Structure of Cyclooxygenase-1 in Complex with Flurbiprofen:
1.14.99.1;

The structure of Crystal Structure of Cyclooxygenase-1 in Complex with Flurbiprofen, PDB code: 3n8z was solved by R.S.Sidhu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	31.63 / 2.90
Space group	P 65
Cell size a, b, c (Å), α, β, γ (°)	181.490, 181.490, 103.661, 90.00, 90.00, 120.00
R / Rfree (%)	17.6 / 20.7

The structure of Crystal Structure of Cyclooxygenase-1 in Complex with Flurbiprofen also contains other interesting chemical elements:

Iron

(Fe)

2 atoms

The binding sites of Fluorine atom in the Crystal Structure of Cyclooxygenase-1 in Complex with Flurbiprofen (pdb code 3n8z). 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 Cyclooxygenase-1 in Complex with Flurbiprofen, PDB code: 3n8z:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of Cyclooxygenase-1 in Complex with Flurbiprofen


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 Cyclooxygenase-1 in Complex with Flurbiprofen within 5.0Å range: probe atom residue distance (Å) B Occ A:F701 b:63.3 occ:1.00 F A:FLP701 0.0 63.3 1.0 C11 A:FLP701 1.4 63.4 1.0 C6 A:FLP701 2.3 63.4 1.0 C10 A:FLP701 2.5 63.3 1.0 C2 A:FLP701 2.8 63.0 1.0 C1 A:FLP701 3.0 62.9 1.0 CD2 A:LEU352 3.6 58.1 1.0 C9 A:FLP701 3.7 63.4 1.0 C7 A:FLP701 3.8 63.4 1.0 C3 A:FLP701 3.9 63.1 1.0 C A:FLP701 4.1 62.8 1.0 CG A:LEU352 4.2 59.0 1.0 CA A:ILE523 4.2 60.0 1.0 CG1 A:ILE523 4.2 61.2 1.0 C8 A:FLP701 4.2 63.3 1.0 CG2 A:ILE523 4.2 60.0 1.0 CZ A:PHE518 4.3 62.6 1.0 CB A:ILE523 4.4 60.5 1.0 CE2 A:PHE518 4.4 63.1 1.0 O A:MET522 4.8 59.7 1.0 CB A:ALA527 4.9 56.4 1.0 O A:ILE523 4.9 58.6 1.0 CB A:LEU352 4.9 58.9 1.0 C4 A:FLP701 4.9 62.9 1.0 CA A:SER353 5.0 59.8 1.0 C12 A:FLP701 5.0 63.3 1.0 CB A:SER353 5.0 59.0 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of Cyclooxygenase-1 in Complex with Flurbiprofen


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 Cyclooxygenase-1 in Complex with Flurbiprofen within 5.0Å range: probe atom residue distance (Å) B Occ B:F1701 b:54.4 occ:1.00 F B:FLP1701 0.0 54.4 1.0 C11 B:FLP1701 1.4 54.6 1.0 C6 B:FLP1701 2.3 54.6 1.0 C10 B:FLP1701 2.5 54.4 1.0 C2 B:FLP1701 2.8 54.8 1.0 C1 B:FLP1701 3.0 54.7 1.0 CD2 B:LEU352 3.5 55.3 1.0 C9 B:FLP1701 3.7 54.4 1.0 C7 B:FLP1701 3.7 54.5 1.0 C3 B:FLP1701 3.9 54.9 1.0 CA B:ILE523 4.0 55.9 1.0 CG1 B:ILE523 4.0 56.7 1.0 CZ B:PHE518 4.1 58.0 1.0 CG2 B:ILE523 4.1 55.8 1.0 C B:FLP1701 4.1 54.7 1.0 CG B:LEU352 4.2 56.2 1.0 C8 B:FLP1701 4.2 54.5 1.0 CE2 B:PHE518 4.2 58.6 1.0 CB B:ILE523 4.2 56.3 1.0 O B:MET522 4.6 56.0 1.0 N B:ILE523 4.7 56.6 1.0 O B:ILE523 4.9 54.8 1.0 C4 B:FLP1701 4.9 54.9 1.0 C B:ILE523 5.0 55.4 1.0 C12 B:FLP1701 5.0 54.3 1.0 C B:MET522 5.0 56.6 1.0 C5 B:FLP1701 5.0 54.7 1.0

R.S.Sidhu, J.Y.Lee, C.Yuan, W.L.Smith. Comparison of Cyclooxygenase-1 Crystal Structures: Cross-Talk Between Monomers Comprising Cyclooxygenase-1 Homodimers Biochemistry V. 49 7069 2010.
ISSN: ISSN 0006-2960
PubMed: 20669977
DOI: 10.1021/BI1003298