Fluorine in PDB 8ptq: Complex Crystal Structure of Mutant Human Monoglyceride Lipase with Compound 5L

All present enzymatic activity of Complex Crystal Structure of Mutant Human Monoglyceride Lipase with Compound 5L:
3.1.1.23;

The structure of Complex Crystal Structure of Mutant Human Monoglyceride Lipase with Compound 5L, PDB code: 8ptq was solved by S.Butini, U.Grether, J.Benz, L.Leibrock, S.Maramai, A.Papa, G.Carullo, S.Federico, A.Grillo, B.Di Guglielmo, S.Lamponi, S.Gemma, G.Campiani, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.69 / 1.55
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	90.958, 126.448, 60.271, 90, 90, 90
R / Rfree (%)	19.5 / 22.6

The binding sites of Fluorine atom in the Complex Crystal Structure of Mutant Human Monoglyceride Lipase with Compound 5L (pdb code 8ptq). 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 Complex Crystal Structure of Mutant Human Monoglyceride Lipase with Compound 5L, PDB code: 8ptq:

Fluorine binding site 1 out of 1 in the Complex Crystal Structure of Mutant Human Monoglyceride Lipase with Compound 5L


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Complex Crystal Structure of Mutant Human Monoglyceride Lipase with Compound 5L within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:49.4 occ:1.00 F1 A:EJI401 0.0 49.4 1.0 C2 A:EJI401 1.3 48.7 1.0 C3 A:EJI401 2.4 48.4 1.0 C7 A:EJI401 2.4 47.8 1.0 CG A:PHE159 3.2 70.9 1.0 O A:GLY210 3.3 35.9 1.0 CD1 A:PHE159 3.4 71.7 1.0 CD2 A:PHE159 3.4 71.9 1.0 C A:GLY210 3.5 35.6 1.0 CA A:GLY210 3.5 35.8 1.0 CG A:LEU214 3.6 37.9 1.0 C4 A:EJI401 3.6 47.5 1.0 C6 A:EJI401 3.7 47.0 1.0 CB A:PHE159 3.7 69.9 1.0 CD1 A:LEU214 3.7 38.8 1.0 CE1 A:PHE159 3.8 72.2 1.0 CE2 A:PHE159 3.8 72.5 1.0 CD2 A:LEU214 3.9 39.6 1.0 CZ A:PHE159 4.0 72.1 1.0 C5 A:EJI401 4.1 46.4 1.0 N A:ILE211 4.4 34.5 1.0 O A:SER155 4.5 75.6 1.0 CD2 A:LEU205 4.6 53.9 1.0 C A:SER155 4.9 75.3 1.0 N A:GLY210 4.9 36.1 1.0 CB A:LEU214 5.0 34.3 1.0

S.Butini, U.Grether, K.M.Jung, A.Ligresti, M.Allara, A.G.J.Postmus, S.Maramai, S.Brogi, A.Papa, G.Carullo, D.Sykes, D.Veprintsev, S.Federico, A.Grillo, B.Di Guglielmo, A.Ramunno, A.F.Stevens, D.Heer, S.Lamponi, S.Gemma, J.Benz, V.Di Marzo, M.Van Der Stelt, D.Piomelli, G.Campiani. Development of Potent and Selective Monoacylglycerol Lipase Inhibitors. Sars, Structural Analysis, and Biological Characterization. J.Med.Chem. 2024.
ISSN: ISSN 0022-2623
PubMed: 38241614
DOI: 10.1021/ACS.JMEDCHEM.3C01278