Fluorine in PDB 1ht5: The 2.75 Angstrom Resolution Model of Ovine Cox-1 Complexed with Methyl Ester Flurbiprofen

All present enzymatic activity of The 2.75 Angstrom Resolution Model of Ovine Cox-1 Complexed with Methyl Ester Flurbiprofen:
1.14.99.1;

The structure of The 2.75 Angstrom Resolution Model of Ovine Cox-1 Complexed with Methyl Ester Flurbiprofen, PDB code: 1ht5 was solved by B.S.Selinsky, K.Gupta, C.T.Sharkey, P.J.Loll, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.89 / 2.75
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	98.888, 209.450, 223.013, 90.00, 90.00, 90.00
R / Rfree (%)	22.3 / 25.2

The structure of The 2.75 Angstrom Resolution Model of Ovine Cox-1 Complexed with Methyl Ester Flurbiprofen also contains other interesting chemical elements:

Iron

(Fe)

2 atoms

The binding sites of Fluorine atom in the The 2.75 Angstrom Resolution Model of Ovine Cox-1 Complexed with Methyl Ester Flurbiprofen (pdb code 1ht5). 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 2.75 Angstrom Resolution Model of Ovine Cox-1 Complexed with Methyl Ester Flurbiprofen, PDB code: 1ht5:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the The 2.75 Angstrom Resolution Model of Ovine Cox-1 Complexed with Methyl Ester Flurbiprofen


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of The 2.75 Angstrom Resolution Model of Ovine Cox-1 Complexed with Methyl Ester Flurbiprofen within 5.0Å range: probe atom residue distance (Å) B Occ A:F1701 b:54.3 occ:1.00 F A:FL21701 0.0 54.3 1.0 C11 A:FL21701 1.3 51.9 1.0 C10 A:FL21701 2.3 50.8 1.0 C6 A:FL21701 2.4 51.7 1.0 C2 A:FL21701 3.0 50.9 1.0 C1 A:FL21701 3.1 50.3 1.0 C9 A:FL21701 3.6 51.9 1.0 C7 A:FL21701 3.8 51.3 1.0 CG1 A:ILE523 3.9 33.0 1.0 C3 A:FL21701 4.1 51.1 1.0 CZ A:PHE518 4.1 35.5 1.0 CG2 A:ILE523 4.2 31.4 1.0 C8 A:FL21701 4.2 51.8 1.0 CA A:ILE523 4.3 32.6 1.0 CD1 A:LEU352 4.3 38.9 1.0 C A:FL21701 4.3 50.8 1.0 CB A:ILE523 4.3 32.2 1.0 CE2 A:PHE518 4.3 36.2 1.0 CB A:LEU352 4.5 37.2 1.0 CD1 A:ILE523 4.7 32.5 1.0 C12 A:FL21701 4.8 54.0 1.0 N A:SER353 4.8 37.7 1.0 CG A:LEU352 4.9 39.0 1.0 CA A:SER353 4.9 38.0 1.0 O A:MET522 5.0 34.5 1.0 O A:ILE523 5.0 31.6 1.0 CD2 A:LEU352 5.0 40.0 1.0

Fluorine binding site 2 out of 2 in the The 2.75 Angstrom Resolution Model of Ovine Cox-1 Complexed with Methyl Ester Flurbiprofen


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of The 2.75 Angstrom Resolution Model of Ovine Cox-1 Complexed with Methyl Ester Flurbiprofen within 5.0Å range: probe atom residue distance (Å) B Occ B:F2701 b:55.8 occ:1.00 F B:FL22701 0.0 55.8 1.0 C11 B:FL22701 1.4 53.6 1.0 C10 B:FL22701 2.3 52.6 1.0 C6 B:FL22701 2.5 52.5 1.0 C2 B:FL22701 3.0 51.2 1.0 C1 B:FL22701 3.1 50.6 1.0 C9 B:FL22701 3.6 52.4 1.0 CG1 B:ILE523 3.7 35.3 1.0 C7 B:FL22701 3.8 51.4 1.0 CG2 B:ILE523 3.9 31.5 1.0 CA B:ILE523 3.9 32.9 1.0 CB B:ILE523 4.0 33.7 1.0 C3 B:FL22701 4.2 51.5 1.0 C8 B:FL22701 4.2 51.6 1.0 CZ B:PHE518 4.3 32.8 1.0 C B:FL22701 4.4 51.9 1.0 CE2 B:PHE518 4.5 32.5 1.0 CD1 B:ILE523 4.6 36.1 1.0 O B:ILE523 4.7 33.0 1.0 CD1 B:LEU352 4.7 39.0 1.0 C B:ILE523 4.8 32.8 1.0 CB B:LEU352 4.8 36.7 1.0 N B:ILE523 4.8 34.0 1.0 C12 B:FL22701 4.9 53.6 1.0 CA B:SER353 4.9 36.8 1.0 N B:SER353 4.9 36.4 1.0 O B:MET522 5.0 32.8 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