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Fluorine in PDB 4uwg: Discovery of (2S)-8-((3R)-3-Methylmorpholin-4-Yl)-1-(3- Methyl-2-Oxo-Butyl)-2-(Trifluoromethyl)-3,4-Dihydro-2H- Pyrimido(1,2-A)Pyrimidin-6-One: A Novel Potent and Selective Inhibitor of VPS34 For the Treatment of Solid Tumors
Enzymatic activity of Discovery of (2S)-8-((3R)-3-Methylmorpholin-4-Yl)-1-(3- Methyl-2-Oxo-Butyl)-2-(Trifluoromethyl)-3,4-Dihydro-2H- Pyrimido(1,2-A)Pyrimidin-6-One: A Novel Potent and Selective Inhibitor of VPS34 For the Treatment of Solid Tumors
All present enzymatic activity of Discovery of (2S)-8-((3R)-3-Methylmorpholin-4-Yl)-1-(3- Methyl-2-Oxo-Butyl)-2-(Trifluoromethyl)-3,4-Dihydro-2H- Pyrimido(1,2-A)Pyrimidin-6-One: A Novel Potent and Selective Inhibitor of VPS34 For the Treatment of Solid Tumors:
2.7.1.137;
2.7.1.137;
Protein crystallography data
The structure of Discovery of (2S)-8-((3R)-3-Methylmorpholin-4-Yl)-1-(3- Methyl-2-Oxo-Butyl)-2-(Trifluoromethyl)-3,4-Dihydro-2H- Pyrimido(1,2-A)Pyrimidin-6-One: A Novel Potent and Selective Inhibitor of VPS34 For the Treatment of Solid Tumors, PDB code: 4uwg
was solved by
B.Pasquier,
Y.El-Ahmad,
B.Filoche-Romme,
C.Dureuil,
F.Fassy,
P.Y.Abecassis,
M.Mathieu,
T.Bertrand,
T.Benard,
C.Barriere,
S.Elbatti,
J.P.Letallec,
V.Sonnefraud,
M.Brollo,
L.Delbarre,
V.Loyau,
F.Pilorge,
L.Bertin,
P.Richepin,
J.Arigon,
J.R.Labrosse,
J.Clement,
F.Durand,
R.Combet,
P.Perraut,
V.Leroy,
F.Gay,
D.Lefrancois,
F.Bretin,
J.P.Marquette,
N.Michot,
A.Caron,
C.Castell,
L.Schio,
G.Mccort,
H.Goulaouic,
C.Garcia-Echeverria,
B.Ronan,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
| Resolution Low / High (Å) | 46.88 / 2.70 |
| Space group | P 21 21 2 |
| Cell size a, b, c (Å), α, β, γ (°) | 93.800, 147.010, 61.780, 90.00, 90.00, 90.00 |
| R / Rfree (%) | 18.03 / 22.11 |
Fluorine Binding Sites:
The binding sites of Fluorine atom in the Discovery of (2S)-8-((3R)-3-Methylmorpholin-4-Yl)-1-(3- Methyl-2-Oxo-Butyl)-2-(Trifluoromethyl)-3,4-Dihydro-2H- Pyrimido(1,2-A)Pyrimidin-6-One: A Novel Potent and Selective Inhibitor of VPS34 For the Treatment of Solid Tumors
(pdb code 4uwg). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Discovery of (2S)-8-((3R)-3-Methylmorpholin-4-Yl)-1-(3- Methyl-2-Oxo-Butyl)-2-(Trifluoromethyl)-3,4-Dihydro-2H- Pyrimido(1,2-A)Pyrimidin-6-One: A Novel Potent and Selective Inhibitor of VPS34 For the Treatment of Solid Tumors, PDB code: 4uwg:
Jump to Fluorine binding site number: 1; 2; 3;
In total 3 binding sites of Fluorine where determined in the Discovery of (2S)-8-((3R)-3-Methylmorpholin-4-Yl)-1-(3- Methyl-2-Oxo-Butyl)-2-(Trifluoromethyl)-3,4-Dihydro-2H- Pyrimido(1,2-A)Pyrimidin-6-One: A Novel Potent and Selective Inhibitor of VPS34 For the Treatment of Solid Tumors, PDB code: 4uwg:
Jump to Fluorine binding site number: 1; 2; 3;
Fluorine binding site 1 out of 3 in 4uwg
Go back to
Fluorine Binding Sites List in 4uwg
Fluorine binding site 1 out
of 3 in the Discovery of (2S)-8-((3R)-3-Methylmorpholin-4-Yl)-1-(3- Methyl-2-Oxo-Butyl)-2-(Trifluoromethyl)-3,4-Dihydro-2H- Pyrimido(1,2-A)Pyrimidin-6-One: A Novel Potent and Selective Inhibitor of VPS34 For the Treatment of Solid Tumors
Mono view
Stereo pair view
Mono view
Stereo pair view
A full contact list of Fluorine with other atoms in the F binding
site number 1 of Discovery of (2S)-8-((3R)-3-Methylmorpholin-4-Yl)-1-(3- Methyl-2-Oxo-Butyl)-2-(Trifluoromethyl)-3,4-Dihydro-2H- Pyrimido(1,2-A)Pyrimidin-6-One: A Novel Potent and Selective Inhibitor of VPS34 For the Treatment of Solid Tumors within 5.0Å range:
|
Fluorine binding site 2 out of 3 in 4uwg
Go back to
Fluorine Binding Sites List in 4uwg
Fluorine binding site 2 out
of 3 in the Discovery of (2S)-8-((3R)-3-Methylmorpholin-4-Yl)-1-(3- Methyl-2-Oxo-Butyl)-2-(Trifluoromethyl)-3,4-Dihydro-2H- Pyrimido(1,2-A)Pyrimidin-6-One: A Novel Potent and Selective Inhibitor of VPS34 For the Treatment of Solid Tumors
Mono view
Stereo pair view
Mono view
Stereo pair view
A full contact list of Fluorine with other atoms in the F binding
site number 2 of Discovery of (2S)-8-((3R)-3-Methylmorpholin-4-Yl)-1-(3- Methyl-2-Oxo-Butyl)-2-(Trifluoromethyl)-3,4-Dihydro-2H- Pyrimido(1,2-A)Pyrimidin-6-One: A Novel Potent and Selective Inhibitor of VPS34 For the Treatment of Solid Tumors within 5.0Å range:
|
Fluorine binding site 3 out of 3 in 4uwg
Go back to
Fluorine Binding Sites List in 4uwg
Fluorine binding site 3 out
of 3 in the Discovery of (2S)-8-((3R)-3-Methylmorpholin-4-Yl)-1-(3- Methyl-2-Oxo-Butyl)-2-(Trifluoromethyl)-3,4-Dihydro-2H- Pyrimido(1,2-A)Pyrimidin-6-One: A Novel Potent and Selective Inhibitor of VPS34 For the Treatment of Solid Tumors
Mono view
Stereo pair view
Mono view
Stereo pair view
A full contact list of Fluorine with other atoms in the F binding
site number 3 of Discovery of (2S)-8-((3R)-3-Methylmorpholin-4-Yl)-1-(3- Methyl-2-Oxo-Butyl)-2-(Trifluoromethyl)-3,4-Dihydro-2H- Pyrimido(1,2-A)Pyrimidin-6-One: A Novel Potent and Selective Inhibitor of VPS34 For the Treatment of Solid Tumors within 5.0Å range:
|
Reference:
B.Pasquier,
Y.El-Ahmad,
B.Filoche-Romme,
C.Dureuil-Sizaire,
F.Fassy,
P.Abecassis,
M.Mathieu,
T.Bertrand,
T.Benard,
C.Barriere,
S.El Batti,
J.Letallec,
V.Sonnefraud,
M.Brollo,
L.Delbarre,
V.Loyau,
F.Pilorge,
L.Bertin,
P.Richepin,
J.Arigon,
J.Labrosse,
J.Clement,
F.Durand,
R.Combet,
P.Perraut,
V.Leroy,
F.Gay,
D.Lefrancois,
F.Bretin,
J.Marquette,
N.Michot,
A.Caron,
C.Castell,
L.Schio,
G.Mccort,
H.Goulaouic,
C.Garcia-Echeverria,
B.P.Ronan.
Discovery of (2S)-8-[(3R)-3-Methylmorpholin-4-Yl]-1-(3- Methyl-2-Oxo-Butyl)-2-(Trifluoromethyl)-3,4-Dihydro-2H- Pyrimido[1,2-A]Pyrimidin-6-One: A Novel Potent and Selective Inhibitor of VPS34 For the Treatment of Solid Tumors. J.Med.Chem. 2014.
ISSN: ESSN 1520-4804
PubMed: 25402320
DOI: 10.1021/JM5013352
Page generated: Thu Aug 1 06:15:10 2024
ISSN: ESSN 1520-4804
PubMed: 25402320
DOI: 10.1021/JM5013352
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