Fluorine in PDB 5bqh: Discovery of A Potent and Selective Mpges-1 Inhibitor For the Treatment of Pain

All present enzymatic activity of Discovery of A Potent and Selective Mpges-1 Inhibitor For the Treatment of Pain:
5.3.99.3;

The structure of Discovery of A Potent and Selective Mpges-1 Inhibitor For the Treatment of Pain, PDB code: 5bqh was solved by M.J.Fisher, M.A.Schiffler, S.L.Kuklish, S.Antonysamy, J.G.Luz, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.00 / 1.60
Space group	H 3
Cell size a, b, c (Å), α, β, γ (°)	76.464, 76.464, 123.770, 90.00, 90.00, 120.00
R / Rfree (%)	14.5 / 16.5

The structure of Discovery of A Potent and Selective Mpges-1 Inhibitor For the Treatment of Pain also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Fluorine atom in the Discovery of A Potent and Selective Mpges-1 Inhibitor For the Treatment of Pain (pdb code 5bqh). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Discovery of A Potent and Selective Mpges-1 Inhibitor For the Treatment of Pain, PDB code: 5bqh:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Discovery of A Potent and Selective Mpges-1 Inhibitor For the Treatment of Pain


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Discovery of A Potent and Selective Mpges-1 Inhibitor For the Treatment of Pain within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:47.9 occ:1.00 F1 A:4UK201 0.0 47.9 1.0 C21 A:4UK201 1.4 41.5 1.0 F A:4UK201 2.2 47.6 1.0 C11 A:4UK201 2.4 25.0 1.0 O A:HOH370 2.7 20.9 1.0 C10 A:4UK201 3.2 22.2 1.0 C12 A:4UK201 3.2 23.9 1.0 CB A:ALA123 3.4 17.3 1.0 CA A:PRO124 3.4 15.4 1.0 C9 A:4UK201 3.5 26.0 1.0 CB A:SER127 3.6 17.8 1.0 CB A:PRO124 3.6 19.1 1.0 O A:4UK201 3.8 37.2 1.0 N2 A:4UK201 4.1 24.5 1.0 CA A:ALA123 4.1 14.8 1.0 OG A:SER127 4.3 26.6 1.0 N A:PRO124 4.4 17.3 1.0 C A:PRO124 4.4 15.5 1.0 C13 A:4UK201 4.4 19.6 1.0 C15 A:4UK201 4.4 23.8 1.0 C A:ALA123 4.7 17.4 1.0 O A:PRO124 4.7 18.0 1.0 N A:SER127 4.7 14.8 1.0 CA A:SER127 4.8 14.7 1.0 NH2 A:ARG126 4.8 17.5 1.0 C14 A:4UK201 5.0 20.6 1.0 C A:4UK201 5.0 30.0 1.0

Fluorine binding site 2 out of 2 in the Discovery of A Potent and Selective Mpges-1 Inhibitor For the Treatment of Pain


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Discovery of A Potent and Selective Mpges-1 Inhibitor For the Treatment of Pain within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:47.6 occ:1.00 F A:4UK201 0.0 47.6 1.0 C21 A:4UK201 1.4 41.5 1.0 F1 A:4UK201 2.2 47.9 1.0 C11 A:4UK201 2.4 25.0 1.0 C12 A:4UK201 2.8 23.9 1.0 CB A:ALA123 3.5 17.3 1.0 C10 A:4UK201 3.7 22.2 1.0 O A:4UK201 4.1 37.2 1.0 C13 A:4UK201 4.2 19.6 1.0 C9 A:4UK201 4.2 26.0 1.0 O A:HOH370 4.4 20.9 1.0 C15 A:4UK201 4.8 23.8 1.0 CA A:ALA123 4.8 14.8 1.0

M.A.Schiffler, S.Antonysamy, S.N.Bhattachar, K.M.Campanale, S.Chandrasekhar, B.Condon, P.V.Desai, M.J.Fisher, C.Groshong, A.Harvey, M.J.Hickey, N.E.Hughes, S.A.Jones, E.J.Kim, S.L.Kuklish, J.G.Luz, B.H.Norman, R.E.Rathmell, J.R.Rizzo, T.W.Seng, S.J.Thibodeaux, T.A.Woods, J.S.York, X.P.Yu. Discovery and Characterization of 2-Acylaminoimidazole Microsomal Prostaglandin E Synthase-1 Inhibitors. J.Med.Chem. V. 59 194 2016.
ISSN: ISSN 0022-2623
PubMed: 26653180
DOI: 10.1021/ACS.JMEDCHEM.5B01249