Atomistry » Fluorine » PDB 4u80-4uwf » 4uwf
Atomistry »
  Fluorine »
    PDB 4u80-4uwf »
      4uwf »

Fluorine in PDB 4uwf: 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;

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: 4uwf 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) 34.94 / 2.99
Space group P 21 21 2
Cell size a, b, c (Å), α, β, γ (°) 87.735, 145.870, 61.343, 90.00, 90.00, 90.00
R / Rfree (%) 21.25 / 24.62

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 4uwf). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 5 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: 4uwf:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5;

Fluorine binding site 1 out of 5 in 4uwf

Go back to Fluorine Binding Sites List in 4uwf
Fluorine binding site 1 out of 5 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

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:
probe atom residue distance (Å) B Occ
A:F4000

b:31.1
occ:1.00
 F25 A:EUT4000 0.0 31.1 1.0
C5 A:EUT4000 1.3 31.1 1.0
C3 A:EUT4000 2.3 31.1 1.0
C1 A:EUT4000 2.4 30.9 1.0
O A:ASP747 3.4 29.7 1.0
C6 A:EUT4000 3.6 31.1 1.0
C4 A:EUT4000 3.6 30.6 1.0
CG A:PRO689 3.7 36.0 1.0
O A:HOH2068 3.7 16.6 1.0
CB A:PRO689 3.7 31.6 1.0
CD1 A:LEU750 3.8 30.5 1.0
C2 A:EUT4000 4.1 30.7 1.0
CD A:PRO689 4.3 31.5 1.0
C A:ASP747 4.5 30.2 1.0
CD1 A:ILE760 4.6 37.7 1.0
OD1 A:ASP747 4.6 39.8 1.0
CG A:LEU750 4.7 30.5 1.0
F26 A:EUT4000 4.7 31.5 1.0
N20 A:EUT4000 4.8 30.5 1.0
CD2 A:LEU750 4.8 32.9 1.0
CA A:ASP747 4.9 26.2 1.0
CA A:PRO689 5.0 29.9 1.0

Fluorine binding site 2 out of 5 in 4uwf

Go back to Fluorine Binding Sites List in 4uwf
Fluorine binding site 2 out of 5 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

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:
probe atom residue distance (Å) B Occ
A:F4000

b:31.5
occ:1.00
 F26 A:EUT4000 0.0 31.5 1.0
C6 A:EUT4000 1.3 31.1 1.0
C2 A:EUT4000 2.3 30.7 1.0
C3 A:EUT4000 2.4 31.1 1.0
CE1 A:PHE612 3.3 36.3 1.0
CE1 A:PHE684 3.6 27.5 1.0
C5 A:EUT4000 3.6 31.1 1.0
C4 A:EUT4000 3.6 30.6 1.0
CD1 A:PHE612 4.0 35.4 1.0
CZ A:PHE684 4.0 26.6 1.0
C1 A:EUT4000 4.1 30.9 1.0
CZ A:PHE612 4.3 35.4 1.0
CD1 A:PHE684 4.7 26.6 1.0
F25 A:EUT4000 4.7 31.1 1.0
N20 A:EUT4000 4.7 30.5 1.0

Fluorine binding site 3 out of 5 in 4uwf

Go back to Fluorine Binding Sites List in 4uwf
Fluorine binding site 3 out of 5 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

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:
probe atom residue distance (Å) B Occ
A:F4000

b:31.4
occ:1.00
 F27 A:EUT4000 0.0 31.4 1.0
C18 A:EUT4000 1.4 31.0 1.0
F29 A:EUT4000 2.2 31.0 1.0
F28 A:EUT4000 2.2 31.0 1.0
C17 A:EUT4000 2.4 30.5 1.0
C11 A:EUT4000 2.7 30.2 1.0
C12 A:EUT4000 3.4 29.9 1.0
CB A:SER614 3.6 33.9 1.0
N20 A:EUT4000 3.6 30.5 1.0
CG A:PRO618 3.6 36.7 1.0
OG A:SER614 3.9 42.2 1.0
N22 A:EUT4000 4.4 29.9 1.0
C10 A:EUT4000 4.5 30.0 1.0
C4 A:EUT4000 4.5 30.6 1.0
CD A:PRO618 4.5 32.3 1.0
CB A:PHE612 4.7 30.8 1.0
CB A:PRO618 4.8 32.1 1.0
CG A:PHE612 5.0 32.4 1.0
CA A:SER614 5.0 30.7 1.0

Fluorine binding site 4 out of 5 in 4uwf

Go back to Fluorine Binding Sites List in 4uwf
Fluorine binding site 4 out of 5 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

A full contact list of Fluorine with other atoms in the F binding site number 4 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:
probe atom residue distance (Å) B Occ
A:F4000

b:31.0
occ:1.00
 F28 A:EUT4000 0.0 31.0 1.0
C18 A:EUT4000 1.4 31.0 1.0
F29 A:EUT4000 2.2 31.0 1.0
F27 A:EUT4000 2.2 31.4 1.0
C17 A:EUT4000 2.4 30.5 1.0
N20 A:EUT4000 2.7 30.5 1.0
C12 A:EUT4000 3.1 29.9 1.0
C11 A:EUT4000 3.1 30.2 1.0
C10 A:EUT4000 3.2 30.0 1.0
N22 A:EUT4000 3.4 29.9 1.0
CG A:PRO618 3.5 36.7 1.0
C4 A:EUT4000 3.8 30.6 1.0
CG2 A:ILE634 4.0 25.7 1.0
CB A:PRO618 4.0 32.1 1.0
CD2 A:PHE612 4.1 34.5 1.0
C2 A:EUT4000 4.2 30.7 1.0
CG A:PHE612 4.2 32.4 1.0
N19 A:EUT4000 4.2 29.5 1.0
CE A:LYS636 4.3 57.9 1.0
CE2 A:PHE612 4.5 37.3 1.0
C9 A:EUT4000 4.5 29.8 1.0
CD1 A:PHE612 4.5 35.4 1.0
CB A:PHE612 4.6 30.8 1.0
CZ A:PHE612 4.8 35.4 1.0
CE1 A:PHE612 4.8 36.3 1.0
CD A:PRO618 4.9 32.3 1.0
NZ A:LYS636 4.9 67.3 1.0
C1 A:EUT4000 4.9 30.9 1.0

Fluorine binding site 5 out of 5 in 4uwf

Go back to Fluorine Binding Sites List in 4uwf
Fluorine binding site 5 out of 5 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

A full contact list of Fluorine with other atoms in the F binding site number 5 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:
probe atom residue distance (Å) B Occ
A:F4000

b:31.0
occ:1.00
 F29 A:EUT4000 0.0 31.0 1.0
C18 A:EUT4000 1.4 31.0 1.0
F28 A:EUT4000 2.2 31.0 1.0
F27 A:EUT4000 2.2 31.4 1.0
C17 A:EUT4000 2.3 30.5 1.0
N20 A:EUT4000 2.9 30.5 1.0
CG A:PHE612 3.2 32.4 1.0
CD1 A:PHE612 3.3 35.4 1.0
C4 A:EUT4000 3.3 30.6 1.0
CB A:PHE612 3.3 30.8 1.0
C2 A:EUT4000 3.5 30.7 1.0
C11 A:EUT4000 3.7 30.2 1.0
CD2 A:PHE612 4.0 34.5 1.0
CE1 A:PHE612 4.0 36.3 1.0
CG A:PRO618 4.2 36.7 1.0
C10 A:EUT4000 4.2 30.0 1.0
C1 A:EUT4000 4.2 30.9 1.0
C12 A:EUT4000 4.4 29.9 1.0
C6 A:EUT4000 4.5 31.1 1.0
CB A:SER614 4.5 33.9 1.0
CE2 A:PHE612 4.6 37.3 1.0
CZ A:PHE612 4.6 35.4 1.0
N22 A:EUT4000 4.8 29.9 1.0
CA A:PHE612 4.8 29.0 1.0
CD A:PRO618 5.0 32.3 1.0

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: Tue Jul 15 01:06:34 2025

Last articles

Mg in 6F5P
Mg in 6F6W
Mg in 6F5D
Mg in 6F45
Mg in 6F56
Mg in 6F3H
Mg in 6F3F
Mg in 6EZU
Mg in 6F3C
Mg in 6EZE
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy