Fluorine in PDB 7prm: Crystal Structure of Human Monoglyceride Lipase with Compound 13

All present enzymatic activity of Crystal Structure of Human Monoglyceride Lipase with Compound 13:
3.1.1.23;

The structure of Crystal Structure of Human Monoglyceride Lipase with Compound 13, PDB code: 7prm was solved by U.Grether, L.Gobbi, B.Kuhn, L.Collin, L.Leibrock, D.Heer, M.Wittwer, J.Benz, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	73.50 / 1.65
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	89.967, 127.448, 63.033, 90, 90, 90
R / Rfree (%)	20.6 / 23.8

The binding sites of Fluorine atom in the Crystal Structure of Human Monoglyceride Lipase with Compound 13 (pdb code 7prm). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Crystal Structure of Human Monoglyceride Lipase with Compound 13, PDB code: 7prm:

Fluorine binding site 1 out of 1 in the Crystal Structure of Human Monoglyceride Lipase with Compound 13


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 Human Monoglyceride Lipase with Compound 13 within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:55.7 occ:1.00 F32 A:81I401 0.0 55.7 1.0 C29 A:81I401 1.4 53.9 1.0 C30 A:81I401 2.3 53.0 1.0 C28 A:81I401 2.4 52.1 1.0 O A:SER155 3.2 69.0 1.0 C31 A:81I401 3.6 51.2 1.0 C27 A:81I401 3.6 50.4 1.0 C A:SER155 3.7 68.7 1.0 CB A:PHE159 3.7 82.0 1.0 CA A:ALA156 3.8 71.3 1.0 CD2 A:LEU214 3.8 53.1 1.0 CD1 A:PHE159 3.8 84.1 1.0 N A:ALA156 3.9 69.7 1.0 C26 A:81I401 4.1 48.7 1.0 CG A:PHE159 4.2 83.1 1.0 CB A:ALA151 4.2 45.1 1.0 CB A:SER155 4.4 68.8 0.5 CB A:SER155 4.4 68.8 0.5 CG A:LEU214 4.5 52.4 1.0 CB A:ALA156 4.6 71.4 1.0 CA A:SER155 4.7 67.7 0.5 CA A:SER155 4.7 67.7 0.5 C A:ALA156 4.7 72.9 1.0 O A:ALA156 4.8 73.2 1.0 CE1 A:PHE159 4.9 84.9 1.0

Y.He, M.Schild, U.Grether, J.Benz, L.Leibrock, D.Heer, A.Topp, L.Collin, B.Kuhn, M.Wittwer, C.Keller, L.C.Gobbi, R.Schibli, L.Mu. Development of High Brain-Penetrant and Reversible Monoacylglycerol Lipase Pet Tracers For Neuroimaging. J.Med.Chem. V. 65 2191 2022.
ISSN: ISSN 0022-2623
PubMed: 35089028
DOI: 10.1021/ACS.JMEDCHEM.1C01706