Fluorine in PDB 4yk5: Crystal Structures of Mpges-1 Inhibitor Complexes

All present enzymatic activity of Crystal Structures of Mpges-1 Inhibitor Complexes:
5.3.99.3;

The structure of Crystal Structures of Mpges-1 Inhibitor Complexes, PDB code: 4yk5 was solved by J.G.Luz, S.Antonysamy, S.L.Kuklish, M.J.Fisher, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.00 / 1.42
Space group	H 3
Cell size a, b, c (Å), α, β, γ (°)	76.600, 76.600, 123.736, 90.00, 90.00, 120.00
R / Rfree (%)	16 / 16.8

The structure of Crystal Structures of Mpges-1 Inhibitor Complexes also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Fluorine atom in the Crystal Structures of Mpges-1 Inhibitor Complexes (pdb code 4yk5). 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 Structures of Mpges-1 Inhibitor Complexes, PDB code: 4yk5:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structures of Mpges-1 Inhibitor Complexes


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structures of Mpges-1 Inhibitor Complexes within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:17.1 occ:0.65 F1 A:4DV201 0.0 17.1 0.7 C12 A:4DV201 1.3 16.3 0.7 C14 A:4DV201 1.4 19.4 0.3 C11 A:4DV201 2.3 14.8 0.7 C15 A:4DV201 2.4 19.7 0.3 C13 A:4DV201 2.4 16.6 0.7 C13 A:4DV201 2.4 18.3 0.3 C16 A:4DV201 2.8 17.9 1.0 CA A:THR131 3.3 12.1 1.0 CB A:GLN134 3.3 10.5 1.0 CE2 A:TYR130 3.4 11.5 1.0 C17 A:4DV201 3.4 16.2 1.0 C21 A:4DV201 3.5 24.5 1.0 CG A:GLN134 3.5 10.6 1.0 C12 A:4DV201 3.6 18.5 0.3 C10 A:4DV201 3.6 16.6 0.7 C10 A:4DV201 3.6 18.5 0.3 C14 A:4DV201 3.6 15.4 0.7 CG2 A:THR131 3.8 16.4 1.0 CD2 A:TYR130 3.8 11.1 1.0 CB A:THR131 3.9 13.8 1.0 OG1 A:THR131 3.9 14.3 1.0 C22 A:4DV201 3.9 36.3 1.0 CZ A:TYR130 3.9 11.1 1.0 O A:THR131 4.0 12.9 1.0 N A:THR131 4.0 11.8 1.0 O A:TYR130 4.1 11.3 1.0 C11 A:4DV201 4.1 18.8 0.3 C15 A:4DV201 4.1 16.5 0.7 C A:THR131 4.1 11.9 1.0 OH A:TYR130 4.3 13.9 1.0 C A:TYR130 4.3 10.8 1.0 C18 A:4DV201 4.4 19.5 1.0 C20 A:4DV201 4.5 25.1 1.0 CG A:TYR130 4.6 10.1 1.0 CA A:GLN134 4.7 10.3 1.0 CE1 A:TYR130 4.7 11.3 1.0 F1 A:4DV201 4.7 20.0 0.3 O A:HOH315 4.8 21.6 1.0 C6 A:4DV201 4.8 18.8 1.0 C19 A:4DV201 4.9 21.4 1.0 CD A:GLN134 5.0 11.5 1.0 CD1 A:TYR130 5.0 10.4 1.0 N A:GLN134 5.0 10.3 1.0

Fluorine binding site 2 out of 2 in the Crystal Structures of Mpges-1 Inhibitor Complexes


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structures of Mpges-1 Inhibitor Complexes within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:20.0 occ:0.35 F1 A:4DV201 0.0 20.0 0.3 C12 A:4DV201 1.3 18.5 0.3 C14 A:4DV201 1.4 15.4 0.7 C11 A:4DV201 2.3 18.8 0.3 C15 A:4DV201 2.4 16.5 0.7 C13 A:4DV201 2.4 18.3 0.3 C13 A:4DV201 2.4 16.6 0.7 C16 A:4DV201 2.9 17.9 1.0 C21 A:4DV201 3.5 24.5 1.0 C12 A:4DV201 3.6 16.3 0.7 C14 A:4DV201 3.6 19.4 0.3 C10 A:4DV201 3.6 16.6 0.7 C10 A:4DV201 3.6 18.5 0.3 C22 A:4DV201 3.7 36.3 1.0 C17 A:4DV201 3.7 16.2 1.0 C15 A:4DV201 4.1 19.7 0.3 C11 A:4DV201 4.1 14.8 0.7 C20 A:4DV201 4.6 25.1 1.0 F1 A:4DV201 4.7 17.1 0.7 C18 A:4DV201 4.7 19.5 1.0 C6 A:4DV201 4.9 18.8 1.0 O A:HOH315 5.0 21.6 1.0

J.G.Luz, S.Antonysamy, S.L.Kuklish, B.Condon, M.R.Lee, D.Allison, X.P.Yu, S.Chandrasekhar, R.Backer, A.Zhang, M.Russell, S.S.Chang, A.Harvey, A.V.Sloan, M.J.Fisher. Crystal Structures of Mpges-1 Inhibitor Complexes Form A Basis For the Rational Design of Potent Analgesic and Anti-Inflammatory Therapeutics. J.Med.Chem. V. 58 4727 2015.
ISSN: ISSN 0022-2623
PubMed: 25961169
DOI: 10.1021/ACS.JMEDCHEM.5B00330