Fluorine in PDB 7l4t: Crystal Structure of Human Monoacylglycerol Lipase in Complex with Compound 1

The structure of Crystal Structure of Human Monoacylglycerol Lipase in Complex with Compound 1, PDB code: 7l4t was solved by L.Qin, W.Lane, R.J.Skene, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	42.77 / 2.20
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	91.818, 127.378, 136.084, 90, 90, 90
R / Rfree (%)	17.6 / 22.6

The structure of Crystal Structure of Human Monoacylglycerol Lipase in Complex with Compound 1 also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Fluorine atom in the Crystal Structure of Human Monoacylglycerol Lipase in Complex with Compound 1 (pdb code 7l4t). 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 Monoacylglycerol Lipase in Complex with Compound 1, PDB code: 7l4t:

Fluorine binding site 1 out of 1 in the Crystal Structure of Human Monoacylglycerol Lipase in Complex with Compound 1


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 Monoacylglycerol Lipase in Complex with Compound 1 within 5.0Å range: probe atom residue distance (Å) B Occ A:F2501 b:112.2 occ:1.00 F28 A:XPD2501 0.0 112.2 1.0 C11 A:XPD2501 1.3 112.0 1.0 C6 A:XPD2501 2.4 110.1 1.0 C4 A:XPD2501 2.4 111.5 1.0 C12 A:XPD2501 3.6 108.0 1.0 C3 A:XPD2501 3.6 109.6 1.0 O A:HOH2736 3.9 65.1 1.0 CD1 A:LEU214 3.9 54.9 1.0 CB A:SER155 4.0 131.5 1.0 CG A:LEU214 4.1 53.2 1.0 C10 A:XPD2501 4.1 106.9 1.0 O A:SER155 4.2 138.1 1.0 CD2 A:LEU214 4.3 52.1 1.0 O A:GLY210 4.4 45.6 1.0 CA A:GLY210 4.8 44.2 1.0 C A:SER155 4.8 137.0 1.0 OG A:SER155 4.8 125.5 1.0 C A:GLY210 4.8 45.0 1.0 CA A:SER155 4.9 135.8 1.0 CD2 A:LEU205 5.0 59.3 1.0 CL29 A:XPD2501 5.0 107.2 1.0

S.Ikeda, H.Sugiyama, H.Tokuhara, M.Murakami, M.Nakamura, Y.Oguro, J.Aida, N.Morishita, S.Sogabe, D.R.Dougan, S.C.Gay, L.Qin, N.Arimura, Y.Takahashi, M.Sasaki, Y.Kamada, K.Aoyama, K.Kimoto, M.Kamata. Design and Synthesis of Novel Spiro Derivatives As Potent and Reversible Monoacylglycerol Lipase (Magl) Inhibitors: Bioisosteric Transformation From 3-Oxo-3,4-Dihydro-2 H -Benzo[ B ][1,4]Oxazin-6-Yl Moiety. J.Med.Chem. 2021.
ISSN: ISSN 0022-2623
PubMed: 34328319
DOI: 10.1021/ACS.JMEDCHEM.1C00432