Fluorine in PDB 8etm: Human Triacylglycerol Synthesizing Enzyme DGAT1 in Complex with DGAT1IN1 Inhibitor

Enzymatic activity of Human Triacylglycerol Synthesizing Enzyme DGAT1 in Complex with DGAT1IN1 Inhibitor

All present enzymatic activity of Human Triacylglycerol Synthesizing Enzyme DGAT1 in Complex with DGAT1IN1 Inhibitor:
2.3.1.20; 2.3.1.76;

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Human Triacylglycerol Synthesizing Enzyme DGAT1 in Complex with DGAT1IN1 Inhibitor (pdb code 8etm). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Human Triacylglycerol Synthesizing Enzyme DGAT1 in Complex with DGAT1IN1 Inhibitor, PDB code: 8etm:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 8etm

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Fluorine binding site 1 out of 6 in the Human Triacylglycerol Synthesizing Enzyme DGAT1 in Complex with DGAT1IN1 Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Human Triacylglycerol Synthesizing Enzyme DGAT1 in Complex with DGAT1IN1 Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F501

b:68.2
occ:1.00
 F A:WTT501 0.0 68.2 1.0
C20 A:WTT501 1.3 68.2 1.0
F2 A:WTT501 2.1 68.2 1.0
F1 A:WTT501 2.1 68.2 1.0
O1 A:WTT501 2.2 68.2 1.0
C19 A:WTT501 3.5 68.2 1.0
CG A:MET199 3.6 63.1 1.0
SD A:MET199 3.7 63.1 1.0
CE A:MET199 3.9 63.1 1.0
C21 A:WTT501 4.2 68.2 1.0
C18 A:WTT501 4.4 68.2 1.0
CB A:MET199 4.6 63.1 1.0
CD2 A:LEU341 4.7 42.5 1.0

Fluorine binding site 2 out of 6 in 8etm

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Fluorine binding site 2 out of 6 in the Human Triacylglycerol Synthesizing Enzyme DGAT1 in Complex with DGAT1IN1 Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Human Triacylglycerol Synthesizing Enzyme DGAT1 in Complex with DGAT1IN1 Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F501

b:68.2
occ:1.00
 F1 A:WTT501 0.0 68.2 1.0
C20 A:WTT501 1.3 68.2 1.0
F A:WTT501 2.1 68.2 1.0
F2 A:WTT501 2.1 68.2 1.0
O1 A:WTT501 2.2 68.2 1.0
C19 A:WTT501 3.0 68.2 1.0
C21 A:WTT501 3.0 68.2 1.0
C18 A:WTT501 4.3 68.2 1.0
C22 A:WTT501 4.3 68.2 1.0
SD A:MET199 4.9 63.1 1.0
CD2 A:LEU341 5.0 42.5 1.0

Fluorine binding site 3 out of 6 in 8etm

Go back to Fluorine Binding Sites List in 8etm
Fluorine binding site 3 out of 6 in the Human Triacylglycerol Synthesizing Enzyme DGAT1 in Complex with DGAT1IN1 Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Human Triacylglycerol Synthesizing Enzyme DGAT1 in Complex with DGAT1IN1 Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F501

b:68.2
occ:1.00
 F2 A:WTT501 0.0 68.2 1.0
C20 A:WTT501 1.3 68.2 1.0
F A:WTT501 2.1 68.2 1.0
F1 A:WTT501 2.1 68.2 1.0
O1 A:WTT501 2.2 68.2 1.0
C19 A:WTT501 2.7 68.2 1.0
SD A:MET199 2.9 63.1 1.0
C21 A:WTT501 2.9 68.2 1.0
CE A:MET199 3.2 63.1 1.0
C18 A:WTT501 3.7 68.2 1.0
CG A:MET199 3.8 63.1 1.0
C22 A:WTT501 4.1 68.2 1.0
C17 A:WTT501 4.6 68.2 1.0
CD1 A:LEU195 4.7 71.3 1.0
CB A:MET199 4.8 63.1 1.0
C16 A:WTT501 4.8 68.2 1.0
CD1 A:LEU418 4.8 68.1 1.0

Fluorine binding site 4 out of 6 in 8etm

Go back to Fluorine Binding Sites List in 8etm
Fluorine binding site 4 out of 6 in the Human Triacylglycerol Synthesizing Enzyme DGAT1 in Complex with DGAT1IN1 Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Human Triacylglycerol Synthesizing Enzyme DGAT1 in Complex with DGAT1IN1 Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F501

b:67.4
occ:1.00
 F B:WTT501 0.0 67.4 1.0
C20 B:WTT501 1.3 67.4 1.0
F2 B:WTT501 2.1 67.4 1.0
F1 B:WTT501 2.1 67.4 1.0
O1 B:WTT501 2.2 67.4 1.0
C19 B:WTT501 2.6 67.4 1.0
C21 B:WTT501 2.9 67.4 1.0
SD B:MET199 3.0 64.3 1.0
CE B:MET199 3.3 64.3 1.0
C18 B:WTT501 3.5 67.4 1.0
CG B:MET199 3.9 64.3 1.0
C22 B:WTT501 4.0 67.4 1.0
C17 B:WTT501 4.4 67.4 1.0
C16 B:WTT501 4.7 67.4 1.0
CD1 B:LEU195 4.9 71.4 1.0
CB B:MET199 5.0 64.3 1.0
CD1 B:LEU418 5.0 68.7 1.0

Fluorine binding site 5 out of 6 in 8etm

Go back to Fluorine Binding Sites List in 8etm
Fluorine binding site 5 out of 6 in the Human Triacylglycerol Synthesizing Enzyme DGAT1 in Complex with DGAT1IN1 Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Human Triacylglycerol Synthesizing Enzyme DGAT1 in Complex with DGAT1IN1 Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F501

b:67.4
occ:1.00
 F1 B:WTT501 0.0 67.4 1.0
C20 B:WTT501 1.3 67.4 1.0
F2 B:WTT501 2.1 67.4 1.0
F B:WTT501 2.1 67.4 1.0
O1 B:WTT501 2.2 67.4 1.0
C19 B:WTT501 3.0 67.4 1.0
C21 B:WTT501 3.1 67.4 1.0
C18 B:WTT501 4.3 67.4 1.0
C22 B:WTT501 4.4 67.4 1.0

Fluorine binding site 6 out of 6 in 8etm

Go back to Fluorine Binding Sites List in 8etm
Fluorine binding site 6 out of 6 in the Human Triacylglycerol Synthesizing Enzyme DGAT1 in Complex with DGAT1IN1 Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Human Triacylglycerol Synthesizing Enzyme DGAT1 in Complex with DGAT1IN1 Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F501

b:67.4
occ:1.00
 F2 B:WTT501 0.0 67.4 1.0
C20 B:WTT501 1.3 67.4 1.0
F B:WTT501 2.1 67.4 1.0
F1 B:WTT501 2.1 67.4 1.0
O1 B:WTT501 2.2 67.4 1.0
C19 B:WTT501 3.4 67.4 1.0
CG B:MET199 4.0 64.3 1.0
SD B:MET199 4.0 64.3 1.0
CE B:MET199 4.1 64.3 1.0
C21 B:WTT501 4.2 67.4 1.0
C18 B:WTT501 4.3 67.4 1.0
CD2 B:LEU341 4.4 42.6 1.0

Reference:

X.Sui, K.Wang, K.Song, C.Xu, J.Song, C.W.Lee, M.Liao, R.V.Farese Jr., T.C.Walther. Mechanism of Action For Small-Molecule Inhibitors of Triacylglycerol Synthesis. Nat Commun V. 14 3100 2023.
ISSN: ESSN 2041-1723
PubMed: 37248213
DOI: 10.1038/S41467-023-38934-3
Page generated: Fri Aug 2 18:15:55 2024

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