Fluorine »
PDB 4uwg-4whq »
4uwg »
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
Last articles
Zn in 9JYWZn in 9IR4
Zn in 9IR3
Zn in 9GMX
Zn in 9GMW
Zn in 9JEJ
Zn in 9ERF
Zn in 9ERE
Zn in 9EGV
Zn in 9EGW
