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Fluorine in PDB 3jwe: Crystal Structure of Human Mono-Glyceride Lipase in Complex with SAR629

Enzymatic activity of Crystal Structure of Human Mono-Glyceride Lipase in Complex with SAR629

All present enzymatic activity of Crystal Structure of Human Mono-Glyceride Lipase in Complex with SAR629:
3.1.1.23;

Protein crystallography data

The structure of Crystal Structure of Human Mono-Glyceride Lipase in Complex with SAR629, PDB code: 3jwe was solved by T.Bertrand, F.Auge, J.Houtmann, A.Rak, F.Vallee, V.Mikol, P.F.Berne, N.Michot, D.Cheuret, C.Hoornaert, M.Mathieu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 63.63 / 2.70
Space group I 2 2 2
Cell size a, b, c (Å), α, β, γ (°) 87.821, 138.506, 127.381, 90.00, 90.00, 90.00
R / Rfree (%) 19.6 / 22.5

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Human Mono-Glyceride Lipase in Complex with SAR629 (pdb code 3jwe). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Crystal Structure of Human Mono-Glyceride Lipase in Complex with SAR629, PDB code: 3jwe:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 3jwe

Go back to Fluorine Binding Sites List in 3jwe
Fluorine binding site 1 out of 6 in the Crystal Structure of Human Mono-Glyceride Lipase in Complex with SAR629


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 Mono-Glyceride Lipase in Complex with SAR629 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F314

b:36.3
occ:1.00
 F28 A:F4P314 0.0 36.3 1.0
C14 A:F4P314 1.3 36.1 1.0
C13 A:F4P314 2.3 36.3 1.0
C15 A:F4P314 2.4 36.2 1.0
CD2 A:LEU224 3.2 39.5 1.0
CG2 A:VAL227 3.5 36.6 1.0
C12 A:F4P314 3.6 36.9 1.0
C16 A:F4P314 3.6 37.1 1.0
CB A:ALA161 3.6 64.8 1.0
O A:LEU223 3.9 32.4 1.0
CD1 A:LEU158 4.0 32.2 1.0
C11 A:F4P314 4.1 37.3 1.0
CA A:ALA161 4.2 64.2 1.0
C A:LEU223 4.3 33.9 1.0
CG A:LEU224 4.4 37.6 1.0
O A:LEU160 4.5 46.6 1.0
CA A:LEU224 4.5 33.0 1.0
CB A:VAL227 4.5 36.9 1.0
N A:LEU224 4.5 32.0 1.0
CB A:LEU223 4.7 29.0 1.0
N A:ALA161 4.7 42.6 1.0
C A:LEU160 4.8 45.4 1.0
CG A:LEU158 4.9 33.4 1.0

Fluorine binding site 2 out of 6 in 3jwe

Go back to Fluorine Binding Sites List in 3jwe
Fluorine binding site 2 out of 6 in the Crystal Structure of Human Mono-Glyceride Lipase in Complex with SAR629


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 Mono-Glyceride Lipase in Complex with SAR629 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F314

b:46.6
occ:1.00
 F27 A:F4P314 0.0 46.6 1.0
C19 A:F4P314 1.4 44.2 1.0
C18 A:F4P314 2.3 43.5 1.0
C20 A:F4P314 2.4 42.6 1.0
CD2 A:LEU186 2.7 74.1 1.0
CG A:LEU186 3.5 71.5 1.0
C17 A:F4P314 3.6 42.7 1.0
C21 A:F4P314 3.7 41.5 1.0
CD1 A:ILE189 3.9 74.4 1.0
CB A:LEU186 3.9 66.6 1.0
CB A:LEU215 4.1 50.5 1.0
C8 A:F4P314 4.2 40.9 1.0
CD2 A:LEU215 4.4 57.6 1.0
O A:GLY187 4.4 70.1 1.0
N A:LEU215 4.9 51.5 1.0
CD1 A:LEU186 4.9 71.9 1.0
CG A:LEU215 4.9 55.4 1.0

Fluorine binding site 3 out of 6 in 3jwe

Go back to Fluorine Binding Sites List in 3jwe
Fluorine binding site 3 out of 6 in the Crystal Structure of Human Mono-Glyceride Lipase in Complex with SAR629


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of Human Mono-Glyceride Lipase in Complex with SAR629 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F314

b:33.7
occ:1.00
 F28 B:F4P314 0.0 33.7 1.0
C14 B:F4P314 1.3 33.3 1.0
C13 B:F4P314 2.3 33.5 1.0
C15 B:F4P314 2.4 33.3 1.0
CD2 B:LEU224 3.3 35.6 1.0
CB B:ALA161 3.5 36.6 1.0
CG2 B:VAL227 3.5 32.4 1.0
C12 B:F4P314 3.6 33.5 1.0
C16 B:F4P314 3.6 34.2 1.0
O3 B:F4P315 3.8 61.5 1.0
CD1 B:LEU158 3.9 30.1 1.0
CA B:ALA161 3.9 36.0 1.0
C23 B:F4P315 4.1 61.0 1.0
C11 B:F4P314 4.1 34.1 1.0
O B:LEU223 4.1 31.8 1.0
O B:LEU160 4.4 38.5 1.0
C B:LEU223 4.4 32.2 1.0
C1 B:F4P315 4.5 62.3 1.0
N B:ALA161 4.5 36.1 1.0
CG B:LEU224 4.5 34.2 1.0
CB B:VAL227 4.6 32.9 1.0
N24 B:F4P315 4.6 61.9 1.0
N B:LEU224 4.7 29.0 1.0
CA B:LEU224 4.7 29.1 1.0
C B:LEU160 4.7 38.1 1.0
CB B:LEU223 4.7 28.8 1.0
CG B:LEU158 4.9 30.0 1.0

Fluorine binding site 4 out of 6 in 3jwe

Go back to Fluorine Binding Sites List in 3jwe
Fluorine binding site 4 out of 6 in the Crystal Structure of Human Mono-Glyceride Lipase in Complex with SAR629


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of Human Mono-Glyceride Lipase in Complex with SAR629 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F314

b:41.9
occ:1.00
 F27 B:F4P314 0.0 41.9 1.0
C19 B:F4P314 1.3 40.4 1.0
C20 B:F4P314 2.3 39.0 1.0
C18 B:F4P314 2.4 39.9 1.0
CD2 B:LEU186 3.3 54.1 1.0
CD1 B:ILE189 3.5 53.0 1.0
C21 B:F4P314 3.6 38.1 1.0
C17 B:F4P314 3.6 38.8 1.0
CG B:LEU186 4.0 51.7 1.0
CB B:LEU215 4.1 31.4 1.0
C8 B:F4P314 4.1 37.2 1.0
CB B:LEU186 4.2 46.6 1.0
CD2 B:LEU215 4.4 35.4 1.0
O B:GLY187 4.6 46.6 1.0
N B:LEU215 4.8 33.9 1.0
CG1 B:ILE189 4.8 43.2 1.0
CG B:LEU215 4.9 34.9 1.0

Fluorine binding site 5 out of 6 in 3jwe

Go back to Fluorine Binding Sites List in 3jwe
Fluorine binding site 5 out of 6 in the Crystal Structure of Human Mono-Glyceride Lipase in Complex with SAR629


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Crystal Structure of Human Mono-Glyceride Lipase in Complex with SAR629 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F315

b:55.5
occ:1.00
 F28 B:F4P315 0.0 55.5 1.0
C14 B:F4P315 1.3 55.7 1.0
C15 B:F4P315 2.3 55.5 1.0
C13 B:F4P315 2.4 55.5 1.0
C16 B:F4P315 3.6 55.6 1.0
C12 B:F4P315 3.6 55.3 1.0
CB B:ALA174 3.6 28.2 1.0
CA B:VAL171 3.7 21.4 1.0
CD1 B:LEU224 3.7 34.5 1.0
CG2 B:VAL171 3.9 23.2 1.0
CG1 B:ILE221 3.9 28.8 1.0
CG1 B:VAL171 3.9 23.1 1.0
O B:VAL171 4.0 28.2 1.0
CB B:VAL171 4.0 23.8 1.0
C11 B:F4P315 4.1 55.5 1.0
C B:VAL171 4.4 27.2 1.0
O B:LYS170 4.5 28.1 1.0
CA B:ILE221 4.5 25.9 1.0
N B:VAL171 4.6 22.2 1.0
CG B:LEU224 4.7 34.2 1.0
CB B:ILE221 4.7 27.9 1.0
C B:LYS170 4.9 26.9 1.0
CA B:ALA174 5.0 27.4 1.0

Fluorine binding site 6 out of 6 in 3jwe

Go back to Fluorine Binding Sites List in 3jwe
Fluorine binding site 6 out of 6 in the Crystal Structure of Human Mono-Glyceride Lipase in Complex with SAR629


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Crystal Structure of Human Mono-Glyceride Lipase in Complex with SAR629 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F315

b:51.3
occ:1.00
 F27 B:F4P315 0.0 51.3 1.0
C19 B:F4P315 1.3 52.5 1.0
C18 B:F4P315 2.3 53.4 1.0
C20 B:F4P315 2.3 53.3 1.0
O B:LEU215 2.9 31.1 1.0
CB B:LEU186 3.4 46.6 1.0
N B:VAL217 3.5 35.8 1.0
N B:LEU186 3.6 46.5 1.0
C17 B:F4P315 3.6 54.2 1.0
C21 B:F4P315 3.6 54.1 1.0
C B:LYS216 3.7 36.7 1.0
CA B:VAL217 3.8 36.1 1.0
CA B:LEU186 3.8 46.6 1.0
CD1 B:LEU186 3.8 51.7 1.0
CG2 B:VAL217 3.9 40.5 1.0
C B:LEU215 3.9 33.3 1.0
O B:LEU184 3.9 45.6 1.0
CG B:LEU186 4.0 51.7 1.0
C B:SER185 4.0 48.9 1.0
C8 B:F4P315 4.1 54.9 1.0
O B:LYS216 4.1 36.1 1.0
CD2 B:LEU186 4.2 54.1 1.0
CA B:LYS216 4.3 29.7 1.0
CB B:VAL217 4.4 40.5 1.0
N B:LYS216 4.5 30.2 1.0
O B:SER185 4.6 47.7 1.0
CA B:SER185 4.6 45.7 1.0
CB B:LEU215 4.7 31.4 1.0
C B:LEU184 4.8 47.3 1.0
CA B:LEU215 4.9 31.9 1.0

Reference:

T.Bertrand, F.Auge, J.Houtmann, A.Rak, F.Vallee, V.Mikol, P.F.Berne, N.Michot, D.Cheuret, C.Hoornaert, M.Mathieu. Structural Basis For Human Monoglyceride Lipase Inhibition. J.Mol.Biol. V. 396 663 2010.
ISSN: ISSN 0022-2836
PubMed: 19962385
DOI: 10.1016/J.JMB.2009.11.060
Page generated: Wed Jul 31 19:38:35 2024

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