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

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

The structure of Complex Crystal Structure of Mutant Human Monoglyceride Lipase with Compound 5R, PDB code: 8ptr was solved by S.Butini, J.Benz, U.Grether, L.Leibrock, A.Papa, S.Maramai, 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)	73.81 / 1.73
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	90.883, 126.5, 60.177, 90, 90, 90
R / Rfree (%)	19.2 / 21

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

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


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 5R within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:45.8 occ:1.00 F38 A:EFH401 0.0 45.8 1.0 C34 A:EFH401 1.4 45.2 1.0 C33 A:EFH401 2.3 45.0 1.0 C35 A:EFH401 2.3 44.9 1.0 CD2 A:LEU214 3.4 36.4 1.0 C A:LEU213 3.4 29.1 1.0 O A:LEU213 3.5 29.4 1.0 N A:LEU214 3.5 28.9 1.0 CB A:ALA151 3.6 47.2 1.0 C36 A:EFH401 3.6 44.9 1.0 C32 A:EFH401 3.6 45.4 1.0 CA A:LEU214 3.7 30.0 1.0 CB A:LEU213 3.7 28.0 1.0 CG2 A:VAL217 3.8 28.1 1.0 CG A:LEU214 3.9 34.7 1.0 C37 A:EFH401 4.1 45.1 1.0 CA A:LEU213 4.2 27.8 1.0 CB A:LEU214 4.4 31.7 1.0 CA A:ALA151 4.4 46.9 1.0 CB A:VAL217 4.5 28.1 1.0 O A:GLY210 4.6 31.4 1.0 O A:LEU150 4.6 40.0 1.0 CD1 A:LEU148 4.8 30.4 1.0 C31 A:EFH401 4.9 45.7 1.0 C A:LEU214 4.9 29.2 1.0 O30 A:EFH401 5.0 44.8 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