Fluorine in PDB 8aqf: Crystal Structure of Human Monoglyceride Lipase with Compound Lei-515

All present enzymatic activity of Crystal Structure of Human Monoglyceride Lipase with Compound Lei-515:
3.1.1.23;

The structure of Crystal Structure of Human Monoglyceride Lipase with Compound Lei-515, PDB code: 8aqf was solved by M.Jiang, M.Huizenga, J.Wirt, J.Paloczi, A.Amedi, R.Van Der Berg, J.Benz, L.Collin, H.Deng, W.Driever, B.Florea, U.Grether, A.Janssen, L.Heitman, T.W.Lam, F.Mohr, A.Pavlovic, I.Ruf, H.Rutjes, F.Stevens, D.Van Der Vliet, T.Van Der Wel, M.Wittwer, C.Boeckel, P.Pacher, A.Hohmann, M.Van Der Stelt, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.81 / 1.55
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	91.625, 127.568, 60.358, 90, 90, 90
R / Rfree (%)	15.4 / 17.8

The structure of Crystal Structure of Human Monoglyceride Lipase with Compound Lei-515 also contains other interesting chemical elements:

Chlorine

(Cl)

2 atoms

The binding sites of Fluorine atom in the Crystal Structure of Human Monoglyceride Lipase with Compound Lei-515 (pdb code 8aqf). 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 Structure of Human Monoglyceride Lipase with Compound Lei-515, PDB code: 8aqf:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of Human Monoglyceride Lipase with Compound Lei-515


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 Lei-515 within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:36.5 occ:1.00 F22 A:NUX401 0.0 36.5 1.0 C19 A:NUX401 1.4 34.4 1.0 F23 A:NUX401 2.2 34.5 1.0 C18 A:NUX401 2.3 31.9 1.0 C20 A:NUX401 2.3 30.8 1.0 C21 A:NUX401 2.7 38.1 1.0 O24 A:NUX401 2.8 30.1 1.0 C17 A:NUX401 2.9 32.6 1.0 O A:ALA51 3.0 25.0 1.0 N A:ALA51 3.7 20.7 1.0 OG A:SER122 3.7 27.0 1.0 CB A:ALA51 3.8 23.4 1.0 C A:ALA51 3.8 23.4 1.0 S16 A:NUX401 4.0 31.6 1.0 CA A:ALA51 4.0 21.2 1.0 CL27 A:NUX401 4.1 36.2 1.0 O A:HOH518 4.3 46.3 1.0 C A:GLY50 4.4 21.6 1.0 CB A:SER122 4.6 23.9 1.0 CA A:GLY50 4.8 21.2 1.0 NE2 A:HIS269 4.9 24.4 1.0 C15 A:NUX401 4.9 30.6 1.0 C26 A:NUX401 5.0 31.4 1.0 CD1 A:LEU241 5.0 35.9 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of Human Monoglyceride Lipase with Compound Lei-515


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Human Monoglyceride Lipase with Compound Lei-515 within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:34.5 occ:1.00 F23 A:NUX401 0.0 34.5 1.0 C19 A:NUX401 1.4 34.4 1.0 F22 A:NUX401 2.2 36.5 1.0 C20 A:NUX401 2.3 30.8 1.0 C18 A:NUX401 2.5 31.9 1.0 C17 A:NUX401 2.8 32.6 1.0 C21 A:NUX401 2.8 38.1 1.0 NE2 A:HIS269 2.8 24.4 1.0 OG A:SER122 2.9 27.0 1.0 CD2 A:HIS269 2.9 25.1 1.0 O24 A:NUX401 3.6 30.1 1.0 CD1 A:LEU241 3.7 35.9 1.0 CB A:SER122 3.8 23.9 1.0 CD2 A:LEU184 4.1 35.1 1.0 CE1 A:HIS269 4.1 26.0 1.0 CG A:HIS269 4.3 24.1 1.0 S16 A:NUX401 4.5 31.6 1.0 NE2 A:HIS121 4.5 24.7 1.0 ND1 A:HIS269 4.8 25.0 1.0 CG A:LEU241 5.0 32.9 1.0

M.Jiang, M.Van Der Stelt. Discovery of A Peripheral Restricted, Reversible Monoacylglycerol Lipase Inhibitor That Reduces Liver Injury and Chemotherapy-Induced Neuropathy To Be Published.