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Chlorine in PDB 4uwk: 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: 4uwk
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) | 57.42 / 2.83 |
| Space group | P 21 21 2 |
| Cell size a, b, c (Å), α, β, γ (°) | 92.030, 146.930, 61.630, 90.00, 90.00, 90.00 |
| R / Rfree (%) | 17.39 / 22.5 |
Other elements in 4uwk:
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 also contains other interesting chemical elements:
| Fluorine | (F) | 3 atoms |
Chlorine Binding Sites:
The binding sites of Chlorine 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 4uwk). This binding sites where shown within
5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was 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: 4uwk:
In total only one binding site of Chlorine was 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: 4uwk:
Chlorine binding site 1 out of 1 in 4uwk
Go back to
Chlorine Binding Sites List in 4uwk
Chlorine binding site 1 out
of 1 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 Chlorine with other atoms in the Cl 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:
|
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: Sat Dec 12 11:16:29 2020
ISSN: ESSN 1520-4804
PubMed: 25402320
DOI: 10.1021/JM5013352
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