Chlorine in PDB 7l50: Crystal Structure of Human Monoacylglycerol Lipase in Complex with Compound 1

Protein crystallography data

The structure of Crystal Structure of Human Monoacylglycerol Lipase in Complex with Compound 1, PDB code: 7l50 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) 48.19 / 2.30
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 62.894, 127.168, 119.675, 90, 73.67, 90
R / Rfree (%) 23.9 / 26.9

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Human Monoacylglycerol Lipase in Complex with Compound 1 (pdb code 7l50). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of Human Monoacylglycerol Lipase in Complex with Compound 1, PDB code: 7l50:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 7l50

Go back to Chlorine Binding Sites List in 7l50
Chlorine binding site 1 out of 4 in the Crystal Structure of Human Monoacylglycerol Lipase in Complex with Compound 1


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 1 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl603

b:111.6
occ:1.00
CL25 A:XOM603 0.0 111.6 1.0
C6 A:XOM603 1.7 93.9 1.0
C5 A:XOM603 2.7 93.6 1.0
C3 A:XOM603 2.7 87.7 1.0
C17 A:XOM603 3.0 96.4 1.0
O A:GLY210 3.7 93.9 1.0
CG A:LEU214 3.8 84.2 1.0
CD2 A:LEU214 3.9 85.5 1.0
C2 A:XOM603 4.0 92.9 1.0
C4 A:XOM603 4.0 82.3 1.0
CB A:LEU213 4.0 68.0 1.0
N A:LEU214 4.4 74.2 1.0
CD1 A:LEU213 4.4 64.7 1.0
CD1 A:LEU214 4.4 86.5 1.0
C1 A:XOM603 4.5 89.1 1.0
C A:GLY210 4.5 89.8 1.0
CA A:GLY210 4.5 87.1 1.0
CD2 A:LEU205 4.5 94.3 1.0
C A:LEU213 4.8 71.7 1.0
CG A:LEU213 4.9 66.2 1.0
CD2 A:PHE159 4.9 107.5 1.0
CB A:LEU214 4.9 79.5 1.0
CA A:LEU213 4.9 71.7 1.0
CA A:LEU214 5.0 76.5 1.0

Chlorine binding site 2 out of 4 in 7l50

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Chlorine binding site 2 out of 4 in the Crystal Structure of Human Monoacylglycerol Lipase in Complex with Compound 1


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 1 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl603

b:103.8
occ:1.00
CL25 B:XOM603 0.0 103.8 1.0
C6 B:XOM603 1.7 92.1 1.0
C5 B:XOM603 2.7 93.7 1.0
C3 B:XOM603 2.7 85.7 1.0
C17 B:XOM603 3.0 97.5 1.0
O B:GLY210 3.9 92.1 1.0
CD2 B:LEU214 3.9 94.2 1.0
C4 B:XOM603 4.0 80.7 1.0
C2 B:XOM603 4.0 92.8 1.0
CG B:LEU214 4.0 95.0 1.0
CB B:LEU213 4.1 72.0 1.0
CD2 B:LEU205 4.4 94.8 1.0
CD1 B:LEU213 4.5 70.5 1.0
C1 B:XOM603 4.5 85.9 1.0
CA B:GLY210 4.6 83.6 1.0
C B:GLY210 4.6 87.8 1.0
N B:LEU214 4.7 83.8 1.0
CD1 B:LEU214 4.8 98.2 1.0
CD1 B:PHE159 4.9 97.5 1.0
CG B:LEU213 5.0 71.4 1.0

Chlorine binding site 3 out of 4 in 7l50

Go back to Chlorine Binding Sites List in 7l50
Chlorine binding site 3 out of 4 in the Crystal Structure of Human Monoacylglycerol Lipase in Complex with Compound 1


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 1 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl603

b:133.3
occ:1.00
CL25 C:XOM603 0.0 133.3 1.0
C6 C:XOM603 1.7 121.8 1.0
C3 C:XOM603 2.7 117.4 1.0
C5 C:XOM603 2.7 122.7 1.0
C17 C:XOM603 3.0 121.4 1.0
CB C:LEU213 3.5 100.7 1.0
CD2 C:LEU214 3.6 109.6 1.0
O C:GLY210 3.8 120.6 1.0
CG C:LEU214 3.8 108.6 1.0
C4 C:XOM603 4.0 118.2 1.0
C2 C:XOM603 4.0 122.1 1.0
N C:LEU214 4.1 105.8 1.0
CD1 C:LEU213 4.1 92.6 1.0
C C:LEU213 4.4 104.7 1.0
CG C:LEU213 4.4 94.5 1.0
C1 C:XOM603 4.5 122.3 1.0
CA C:LEU213 4.5 106.3 1.0
CA C:LEU214 4.7 108.4 1.0
C C:GLY210 4.7 116.1 1.0
CA C:GLY210 4.7 113.1 1.0
CB C:LEU214 4.8 107.9 1.0
CD1 C:LEU214 4.9 110.6 1.0
CD2 C:LEU205 4.9 107.3 1.0

Chlorine binding site 4 out of 4 in 7l50

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Chlorine binding site 4 out of 4 in the Crystal Structure of Human Monoacylglycerol Lipase in Complex with Compound 1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of Human Monoacylglycerol Lipase in Complex with Compound 1 within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl603

b:150.8
occ:1.00
CL25 D:XOM603 0.0 150.8 1.0
C6 D:XOM603 1.7 136.1 1.0
C3 D:XOM603 2.7 129.7 1.0
C5 D:XOM603 2.7 134.0 1.0
C17 D:XOM603 3.0 134.5 1.0
CG D:LEU214 3.5 123.8 1.0
CB D:LEU213 3.5 100.7 1.0
O D:GLY210 3.7 112.5 1.0
CD2 D:LEU214 3.7 122.8 1.0
N D:LEU214 3.8 111.8 1.0
C4 D:XOM603 4.0 123.4 1.0
C2 D:XOM603 4.0 130.4 1.0
C D:LEU213 4.1 105.8 1.0
CA D:LEU214 4.3 117.7 1.0
CB D:LEU214 4.4 122.6 1.0
CA D:LEU213 4.4 105.2 1.0
CD1 D:LEU213 4.4 99.0 1.0
CD1 D:LEU214 4.5 129.2 1.0
C1 D:XOM603 4.5 128.4 1.0
CG D:LEU213 4.6 98.3 1.0
C D:GLY210 4.7 113.8 1.0
CB D:ALA151 4.7 101.0 1.0
O D:LEU213 4.7 107.0 1.0
CA D:GLY210 5.0 114.3 1.0

Reference:

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
Page generated: Sat Aug 21 13:21:22 2021

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