Fluorine in PDB 6bq0: Structure of Human Monoacylglycerol Lipase Bound to A Covalent Inhibitor

All present enzymatic activity of Structure of Human Monoacylglycerol Lipase Bound to A Covalent Inhibitor:
3.1.1.23;

The structure of Structure of Human Monoacylglycerol Lipase Bound to A Covalent Inhibitor, PDB code: 6bq0 was solved by J.Pandit, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.88 / 2.00
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	86.310, 126.620, 138.060, 90.00, 90.00, 90.00
R / Rfree (%)	17.9 / 21.4

The binding sites of Fluorine atom in the Structure of Human Monoacylglycerol Lipase Bound to A Covalent Inhibitor (pdb code 6bq0). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Structure of Human Monoacylglycerol Lipase Bound to A Covalent Inhibitor, PDB code: 6bq0:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Structure of Human Monoacylglycerol Lipase Bound to A Covalent Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure of Human Monoacylglycerol Lipase Bound to A Covalent Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:88.2 occ:1.00 F1 A:E3A401 0.0 88.2 1.0 C3 A:E3A401 1.4 84.4 1.0 C2 A:E3A401 2.3 82.0 1.0 C4 A:E3A401 2.3 82.7 1.0 O A:LEU176 2.8 65.3 1.0 O A:GLY177 3.2 58.3 1.0 C A:LEU176 3.5 63.5 1.0 C5 A:E3A401 3.6 80.7 1.0 C1 A:E3A401 3.6 79.2 1.0 CB A:LEU176 3.9 56.6 1.0 C A:GLY177 4.1 59.2 1.0 C6 A:E3A401 4.1 76.5 1.0 N A:GLY177 4.2 59.3 1.0 CA A:LEU176 4.4 56.4 1.0 CA A:GLY177 4.4 58.4 1.0 CD2 A:LEU176 4.6 66.7 1.0 CG A:LEU176 4.9 62.2 1.0

Fluorine binding site 2 out of 3 in the Structure of Human Monoacylglycerol Lipase Bound to A Covalent Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structure of Human Monoacylglycerol Lipase Bound to A Covalent Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:F401 b:60.1 occ:0.50 F1 B:E3A401 0.0 60.1 0.5 C3 B:E3A401 1.4 58.5 0.5 C4 B:E3A401 2.3 57.6 0.5 C2 B:E3A401 2.3 58.0 0.5 CD2 B:LEU214 3.5 48.0 1.0 C5 B:E3A401 3.6 56.6 0.5 C1 B:E3A401 3.6 57.0 0.5 O B:HOH699 3.7 73.5 1.0 O B:HOH647 3.8 71.4 1.0 C6 B:E3A401 4.1 56.3 0.5 CG B:LEU214 4.2 44.3 1.0 CB B:ALA151 4.3 74.6 1.0 CD1 B:LEU214 4.5 45.4 1.0 C B:ALA151 4.5 0.1 1.0 CA B:ALA151 4.7 74.0 1.0

Fluorine binding site 3 out of 3 in the Structure of Human Monoacylglycerol Lipase Bound to A Covalent Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Structure of Human Monoacylglycerol Lipase Bound to A Covalent Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:F401 b:62.4 occ:0.50 F1 B:E3A401 0.0 62.4 0.5 C3 B:E3A401 1.4 60.0 0.5 C4 B:E3A401 2.3 57.3 0.5 C2 B:E3A401 2.4 58.7 0.5 O B:HOH544 3.3 77.2 1.0 CB B:LEU176 3.3 58.9 1.0 N B:GLY177 3.5 63.4 1.0 C5 B:E3A401 3.6 55.8 0.5 C1 B:E3A401 3.6 57.0 0.5 O B:GLY177 3.7 70.6 1.0 CD2 B:LEU176 3.9 71.2 1.0 C B:LEU176 4.0 63.7 1.0 CA B:LEU176 4.1 57.3 1.0 C6 B:E3A401 4.1 54.7 0.5 CG B:LEU176 4.2 66.0 1.0 CA B:GLY177 4.2 64.0 1.0 C B:GLY177 4.4 70.1 1.0 O B:LEU176 4.9 63.0 1.0 CD1 B:LEU176 5.0 66.9 1.0

L.A.Mcallister, C.R.Butler, S.Mente, S.V.O'neil, K.R.Fonseca, J.R.Piro, J.A.Cianfrogna, T.L.Foley, A.M.Gilbert, A.R.Harris, C.J.Helal, D.S.Johnson, J.I.Montgomery, D.M.Nason, S.Noell, J.Pandit, B.N.Rogers, T.A.Samad, C.L.Shaffer, R.G.Da Silva, D.P.Uccello, D.Webb, M.A.Brodney. Discovery of Trifluoromethyl Glycol Carbamates As Potent and Selective Covalent Monoacylglycerol Lipase (Magl) Inhibitors For Treatment of Neuroinflammation. J. Med. Chem. V. 61 3008 2018.
ISSN: ISSN 1520-4804
PubMed: 29498843
DOI: 10.1021/ACS.JMEDCHEM.8B00070