Fluorine in PDB 3rr3: Structure of (R)-Flurbiprofen Bound to Mcox-2

All present enzymatic activity of Structure of (R)-Flurbiprofen Bound to Mcox-2:
1.14.99.1;

The structure of Structure of (R)-Flurbiprofen Bound to Mcox-2, PDB code: 3rr3 was solved by K.C.Duggan, D.J.Hermanson, J.Musee, J.J.Prusakiewicz, J.Scheib, B.D.Carter, S.Banerjee, J.A.Oates, L.J.Marnett, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.93 / 2.84
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	180.615, 134.549, 122.775, 90.00, 90.00, 90.00
R / Rfree (%)	19.7 / 24.4

The structure of Structure of (R)-Flurbiprofen Bound to Mcox-2 also contains other interesting chemical elements:

Iron

(Fe)

4 atoms

The binding sites of Fluorine atom in the Structure of (R)-Flurbiprofen Bound to Mcox-2 (pdb code 3rr3). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Structure of (R)-Flurbiprofen Bound to Mcox-2, PDB code: 3rr3:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the Structure of (R)-Flurbiprofen Bound to Mcox-2


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure of (R)-Flurbiprofen Bound to Mcox-2 within 5.0Å range: probe atom residue distance (Å) B Occ A:F700 b:39.2 occ:1.00 F A:FLR700 0.0 39.2 1.0 C11 A:FLR700 1.3 46.3 1.0 C6 A:FLR700 2.4 49.3 1.0 C10 A:FLR700 2.4 39.9 1.0 C2 A:FLR700 2.9 40.0 1.0 C3 A:FLR700 2.9 33.5 1.0 CD1 A:LEU352 3.3 39.3 1.0 CG2 A:VAL523 3.5 41.4 1.0 C7 A:FLR700 3.6 41.8 1.0 C9 A:FLR700 3.6 41.0 1.0 CG1 A:VAL523 3.7 47.9 1.0 CB A:VAL523 4.0 33.6 1.0 C8 A:FLR700 4.1 37.5 1.0 C4 A:FLR700 4.1 31.1 1.0 C1 A:FLR700 4.1 46.0 1.0 CA A:VAL523 4.2 40.1 1.0 O A:VAL523 4.4 47.3 1.0 CB A:ALA527 4.6 30.4 1.0 CG A:LEU352 4.7 36.3 1.0 C A:VAL523 4.8 45.0 1.0 N A:ALA527 4.8 39.0 1.0 C12 A:FLR700 4.9 43.7 1.0 O1 A:FLR700 4.9 52.3 1.0 CA A:ALA527 4.9 36.0 1.0

Fluorine binding site 2 out of 4 in the Structure of (R)-Flurbiprofen Bound to Mcox-2


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structure of (R)-Flurbiprofen Bound to Mcox-2 within 5.0Å range: probe atom residue distance (Å) B Occ B:F700 b:33.3 occ:1.00 F B:FLR700 0.0 33.3 1.0 C11 B:FLR700 1.3 45.9 1.0 C6 B:FLR700 2.3 41.3 1.0 C10 B:FLR700 2.4 33.0 1.0 C3 B:FLR700 2.8 33.1 1.0 C2 B:FLR700 2.8 39.7 1.0 CD1 B:LEU352 3.2 37.8 1.0 C7 B:FLR700 3.6 40.0 1.0 CG2 B:VAL523 3.6 37.2 1.0 C9 B:FLR700 3.6 49.5 1.0 CG1 B:VAL523 3.9 48.3 1.0 C4 B:FLR700 4.0 36.3 1.0 C8 B:FLR700 4.1 52.0 1.0 C1 B:FLR700 4.1 44.4 1.0 CB B:VAL523 4.1 38.6 1.0 CA B:VAL523 4.2 41.4 1.0 O B:VAL523 4.4 43.5 1.0 CB B:ALA527 4.6 37.8 1.0 CG B:LEU352 4.7 36.8 1.0 N B:ALA527 4.7 37.4 1.0 C B:VAL523 4.8 43.7 1.0 CA B:ALA527 4.9 38.5 1.0 C12 B:FLR700 4.9 64.0 1.0 O1 B:FLR700 4.9 58.9 1.0 C5 B:FLR700 5.0 33.5 1.0

Fluorine binding site 3 out of 4 in the Structure of (R)-Flurbiprofen Bound to Mcox-2


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Structure of (R)-Flurbiprofen Bound to Mcox-2 within 5.0Å range: probe atom residue distance (Å) B Occ C:F700 b:41.7 occ:1.00 F C:FLR700 0.0 41.7 1.0 C11 C:FLR700 1.3 42.6 1.0 C6 C:FLR700 2.4 37.8 1.0 C10 C:FLR700 2.4 35.1 1.0 C3 C:FLR700 2.9 41.0 1.0 C2 C:FLR700 2.9 35.1 1.0 CD1 C:LEU352 3.1 38.6 1.0 CG2 C:VAL523 3.5 46.5 1.0 C7 C:FLR700 3.6 44.4 1.0 C9 C:FLR700 3.7 42.9 1.0 CG1 C:VAL523 3.8 46.3 1.0 CB C:VAL523 4.0 38.2 1.0 C8 C:FLR700 4.1 50.2 1.0 C4 C:FLR700 4.1 29.1 1.0 C1 C:FLR700 4.1 44.1 1.0 CA C:VAL523 4.2 37.3 1.0 O C:VAL523 4.5 42.6 1.0 CG C:LEU352 4.5 40.3 1.0 CB C:ALA527 4.8 31.2 1.0 C C:VAL523 4.9 42.4 1.0 N C:ALA527 4.9 39.0 1.0 O1 C:FLR700 4.9 69.4 1.0 C12 C:FLR700 4.9 42.3 1.0 CA C:SER353 5.0 37.1 1.0

Fluorine binding site 4 out of 4 in the Structure of (R)-Flurbiprofen Bound to Mcox-2


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Structure of (R)-Flurbiprofen Bound to Mcox-2 within 5.0Å range: probe atom residue distance (Å) B Occ D:F700 b:48.1 occ:1.00 F D:FLR700 0.0 48.1 1.0 C11 D:FLR700 1.3 42.6 1.0 C6 D:FLR700 2.3 38.0 1.0 C10 D:FLR700 2.3 31.3 1.0 C3 D:FLR700 2.8 42.9 1.0 C2 D:FLR700 2.8 40.6 1.0 CD1 D:LEU352 3.3 34.6 1.0 CG2 D:VAL523 3.4 40.4 1.0 C7 D:FLR700 3.6 37.3 1.0 C9 D:FLR700 3.6 46.9 1.0 CG1 D:VAL523 3.7 43.4 1.0 CB D:VAL523 3.9 36.7 1.0 C4 D:FLR700 4.0 38.5 1.0 C1 D:FLR700 4.0 31.5 1.0 C8 D:FLR700 4.1 43.8 1.0 CA D:VAL523 4.1 39.5 1.0 O D:VAL523 4.3 48.1 1.0 CB D:ALA527 4.6 34.4 1.0 CG D:LEU352 4.7 37.0 1.0 C D:VAL523 4.7 44.9 1.0 N D:ALA527 4.7 33.7 1.0 C12 D:FLR700 4.9 46.2 1.0 CA D:ALA527 4.9 37.4 1.0 C D:FLR700 5.0 37.4 1.0 C5 D:FLR700 5.0 35.3 1.0

K.C.Duggan, D.J.Hermanson, J.Musee, J.J.Prusakiewicz, J.L.Scheib, B.D.Carter, S.Banerjee, J.A.Oates, L.J.Marnett. (R)-Profens Are Substrate-Selective Inhibitors of Endocannabinoid Oxygenation By Cox-2. Nat.Chem.Biol. V. 7 803 2011.
ISSN: ISSN 1552-4450
PubMed: 22053353
DOI: 10.1038/NCHEMBIO.663