Chlorine in PDB 7l4u: Crystal Structure of Human Monoacylglycerol Lipase in Complex with Compound 1H

The structure of Crystal Structure of Human Monoacylglycerol Lipase in Complex with Compound 1H, PDB code: 7l4u was solved by L.Qin, W.Lane, R.J.Skene, D.Dougan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	34.29 / 2.25
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	92.528, 127.453, 135.911, 90, 90, 90
R / Rfree (%)	19.5 / 24.5

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

Fluorine

(F)

2 atoms

The binding sites of Chlorine atom in the Crystal Structure of Human Monoacylglycerol Lipase in Complex with Compound 1H (pdb code 7l4u). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Crystal Structure of Human Monoacylglycerol Lipase in Complex with Compound 1H, PDB code: 7l4u:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Crystal Structure of Human Monoacylglycerol Lipase in Complex with Compound 1H


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Human Monoacylglycerol Lipase in Complex with Compound 1H within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:70.4 occ:1.00 CL26 A:XP7401 0.0 70.4 1.0 C6 A:XP7401 1.7 69.7 1.0 C3 A:XP7401 2.6 76.1 1.0 C4 A:XP7401 2.7 64.3 1.0 O24 A:XP7401 2.9 54.5 1.0 CD1 A:LEU148 3.9 47.0 1.0 CB A:LEU213 3.9 50.1 1.0 CG2 A:VAL217 3.9 56.8 1.0 C5 A:XP7401 3.9 80.7 1.0 C1 A:XP7401 3.9 71.8 1.0 O A:LEU213 4.0 53.0 1.0 C A:LEU213 4.2 54.6 1.0 C18 A:XP7401 4.3 51.8 1.0 CD2 A:LEU148 4.3 46.0 1.0 C2 A:XP7401 4.4 78.8 1.0 O A:LEU150 4.5 66.4 1.0 C A:LEU150 4.6 62.3 1.0 CA A:LEU213 4.6 51.4 1.0 CG A:LEU148 4.6 45.4 1.0 N A:LEU214 4.6 53.2 1.0 CD2 A:LEU214 4.7 56.9 1.0 CD1 A:LEU213 4.7 49.3 1.0 CG A:LEU213 4.8 50.1 1.0 C12 A:XP7401 4.9 50.6 1.0 F25 A:XP7401 5.0 86.7 1.0

Chlorine binding site 2 out of 3 in the Crystal Structure of Human Monoacylglycerol Lipase in Complex with Compound 1H


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Human Monoacylglycerol Lipase in Complex with Compound 1H within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl402 b:77.2 occ:1.00 O A:HOH590 3.3 40.4 1.0 NH1 A:ARG219 3.5 52.2 1.0 ND1 A:HIS94 3.5 46.8 1.0 CD A:ARG219 3.6 51.8 1.0 CA A:HIS94 3.6 45.2 1.0 CB A:HIS94 3.7 45.9 1.0 CD1 A:LEU130 3.7 39.6 1.0 N A:HIS94 4.0 47.5 1.0 CG A:HIS94 4.1 46.8 1.0 CG2 A:VAL97 4.1 44.5 1.0 O A:HOH561 4.2 47.5 1.0 CZ A:ARG219 4.3 53.1 1.0 NE A:ARG219 4.4 53.6 1.0 C A:PHE93 4.6 45.2 1.0 CB A:LEU130 4.6 38.6 1.0 CG A:LEU130 4.6 38.1 1.0 CD1 A:PHE93 4.7 45.2 1.0 CG A:ARG219 4.7 53.7 1.0 CE1 A:HIS94 4.7 45.4 1.0 CB A:VAL97 4.8 42.2 1.0 CB A:ARG219 4.8 50.4 1.0 CD2 A:LEU130 4.9 39.0 1.0 O A:PHE93 4.9 46.9 1.0 C A:HIS94 5.0 43.4 1.0

Chlorine binding site 3 out of 3 in the Crystal Structure of Human Monoacylglycerol Lipase in Complex with Compound 1H


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Human Monoacylglycerol Lipase in Complex with Compound 1H within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl401 b:69.2 occ:1.00 CL26 B:XP7401 0.0 69.2 1.0 C6 B:XP7401 1.7 60.4 1.0 C3 B:XP7401 2.6 65.3 1.0 C4 B:XP7401 2.6 58.9 1.0 O24 B:XP7401 2.9 52.6 1.0 CB B:LEU213 3.7 46.8 1.0 CG2 B:VAL217 3.9 54.8 1.0 CD1 B:LEU148 3.9 47.5 1.0 C5 B:XP7401 3.9 66.2 1.0 C1 B:XP7401 3.9 63.3 1.0 O B:LEU213 4.1 45.6 1.0 C B:LEU213 4.1 49.6 1.0 CB B:ALA151 4.3 74.7 1.0 C18 B:XP7401 4.3 49.0 1.0 CD2 B:LEU148 4.4 47.9 1.0 C2 B:XP7401 4.4 62.4 1.0 CA B:ALA151 4.4 75.7 1.0 N B:LEU214 4.5 52.0 1.0 CA B:LEU213 4.5 49.6 1.0 CG B:LEU148 4.6 46.2 1.0 CD2 B:LEU214 4.7 61.9 1.0 CG B:LEU213 4.8 45.7 1.0 CD1 B:LEU213 4.8 45.0 1.0 CA B:LEU214 4.9 54.4 1.0 C12 B:XP7401 4.9 48.5 1.0 F25 B:XP7401 5.0 78.1 1.0 C15 B:XP7401 5.0 49.5 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