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Fluorine in PDB 6oac: PQR530 [(S)-4-(Difluoromethyl)-5-(4-(3-Methylmorpholino)-6-Morpholino- 1,3,5-Triazin-2-Yl)Pyridin-2-Amine] Bound to the PI3KA Catalytic Subunit P110ALPHA

Enzymatic activity of PQR530 [(S)-4-(Difluoromethyl)-5-(4-(3-Methylmorpholino)-6-Morpholino- 1,3,5-Triazin-2-Yl)Pyridin-2-Amine] Bound to the PI3KA Catalytic Subunit P110ALPHA

All present enzymatic activity of PQR530 [(S)-4-(Difluoromethyl)-5-(4-(3-Methylmorpholino)-6-Morpholino- 1,3,5-Triazin-2-Yl)Pyridin-2-Amine] Bound to the PI3KA Catalytic Subunit P110ALPHA:
2.7.1.153; 2.7.11.1;

Protein crystallography data

The structure of PQR530 [(S)-4-(Difluoromethyl)-5-(4-(3-Methylmorpholino)-6-Morpholino- 1,3,5-Triazin-2-Yl)Pyridin-2-Amine] Bound to the PI3KA Catalytic Subunit P110ALPHA, PDB code: 6oac was solved by J.E.Burke, J.A.Mcphail, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 39.26 / 3.15
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 58.926, 135.511, 144.498, 90.00, 90.00, 90.00
R / Rfree (%) 24.3 / 28.7

Fluorine Binding Sites:

The binding sites of Fluorine atom in the PQR530 [(S)-4-(Difluoromethyl)-5-(4-(3-Methylmorpholino)-6-Morpholino- 1,3,5-Triazin-2-Yl)Pyridin-2-Amine] Bound to the PI3KA Catalytic Subunit P110ALPHA (pdb code 6oac). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the PQR530 [(S)-4-(Difluoromethyl)-5-(4-(3-Methylmorpholino)-6-Morpholino- 1,3,5-Triazin-2-Yl)Pyridin-2-Amine] Bound to the PI3KA Catalytic Subunit P110ALPHA, PDB code: 6oac:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 6oac

Go back to Fluorine Binding Sites List in 6oac
Fluorine binding site 1 out of 2 in the PQR530 [(S)-4-(Difluoromethyl)-5-(4-(3-Methylmorpholino)-6-Morpholino- 1,3,5-Triazin-2-Yl)Pyridin-2-Amine] Bound to the PI3KA Catalytic Subunit P110ALPHA


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of PQR530 [(S)-4-(Difluoromethyl)-5-(4-(3-Methylmorpholino)-6-Morpholino- 1,3,5-Triazin-2-Yl)Pyridin-2-Amine] Bound to the PI3KA Catalytic Subunit P110ALPHA within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1101

b:0.9
occ:1.00
 F06 A:M1J1101 0.0 0.9 1.0
C05 A:M1J1101 1.4 0.9 1.0
H051 A:M1J1101 1.9 0.3 1.0
F07 A:M1J1101 2.2 0.6 1.0
C04 A:M1J1101 2.4 0.8 1.0
NZ A:LYS802 3.1 0.2 1.0
N12 A:M1J1101 3.2 0.3 1.0
C03 A:M1J1101 3.3 0.8 1.0
C10 A:M1J1101 3.3 0.4 1.0
H031 A:M1J1101 3.3 0.0 1.0
C11 A:M1J1101 3.6 0.4 1.0
CE A:MET772 3.9 0.9 1.0
CE A:LYS802 4.0 0.8 1.0
CG A:PRO778 4.1 0.7 1.0
CD A:LYS802 4.1 0.8 1.0
C13 A:M1J1101 4.2 0.4 1.0
C02 A:M1J1101 4.5 0.6 1.0
C09 A:M1J1101 4.5 0.6 1.0
H191 A:M1J1101 4.6 0.2 1.0
N14 A:M1J1101 4.6 0.8 1.0
CB A:PRO778 4.6 0.8 1.0
O A:ALA775 4.8 0.1 1.0
N29 A:M1J1101 4.9 0.4 1.0
N08 A:M1J1101 4.9 0.3 1.0
SD A:MET772 5.0 0.3 1.0

Fluorine binding site 2 out of 2 in 6oac

Go back to Fluorine Binding Sites List in 6oac
Fluorine binding site 2 out of 2 in the PQR530 [(S)-4-(Difluoromethyl)-5-(4-(3-Methylmorpholino)-6-Morpholino- 1,3,5-Triazin-2-Yl)Pyridin-2-Amine] Bound to the PI3KA Catalytic Subunit P110ALPHA


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of PQR530 [(S)-4-(Difluoromethyl)-5-(4-(3-Methylmorpholino)-6-Morpholino- 1,3,5-Triazin-2-Yl)Pyridin-2-Amine] Bound to the PI3KA Catalytic Subunit P110ALPHA within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1101

b:0.6
occ:1.00
 F07 A:M1J1101 0.0 0.6 1.0
C05 A:M1J1101 1.4 0.9 1.0
H051 A:M1J1101 1.9 0.3 1.0
F06 A:M1J1101 2.2 0.9 1.0
C04 A:M1J1101 2.4 0.8 1.0
N12 A:M1J1101 2.8 0.3 1.0
C11 A:M1J1101 2.9 0.4 1.0
C10 A:M1J1101 3.0 0.4 1.0
CE A:MET772 3.4 0.9 1.0
CG2 A:ILE800 3.6 0.5 1.0
C13 A:M1J1101 3.6 0.4 1.0
C03 A:M1J1101 3.6 0.8 1.0
N29 A:M1J1101 3.7 0.4 1.0
SD A:MET772 3.7 0.3 1.0
CD1 A:ILE800 3.8 66.6 1.0
H031 A:M1J1101 3.9 0.0 1.0
CD1 A:ILE848 4.0 99.6 1.0
C09 A:M1J1101 4.3 0.6 1.0
CB A:PRO778 4.3 0.8 1.0
N20 A:M1J1101 4.4 0.1 1.0
N14 A:M1J1101 4.4 0.8 1.0
C21 A:M1J1101 4.4 0.0 1.0
CG A:PRO778 4.5 0.7 1.0
CB A:ILE800 4.5 85.8 1.0
CD A:LYS802 4.6 0.8 1.0
NZ A:LYS802 4.7 0.2 1.0
C02 A:M1J1101 4.8 0.6 1.0
CG1 A:ILE800 4.8 66.8 1.0
H091 A:M1J1101 4.9 0.3 1.0
H152 A:M1J1101 5.0 0.8 1.0
N08 A:M1J1101 5.0 0.3 1.0

Reference:

D.Rageot, T.Bohnacker, E.Keles, J.A.Mcphail, R.M.Hoffmann, A.Melone, C.Borsari, R.Sriramaratnam, A.M.Sele, F.Beaufils, P.Hebeisen, D.Fabbro, P.Hillmann, J.E.Burke, M.P.Wymann. (S)-4-(Difluoromethyl)-5-(4-(3-Methylmorpholino) -6-Morpholino-1,3,5-Triazin-2-Yl)Pyridin-2-Amine (PQR530), A Potent, Orally Bioavailable, and Brain-Penetrable Dual Inhibitor of Class I PI3K and Mtor Kinase. J.Med.Chem. V. 62 6241 2019.
ISSN: ISSN 0022-2623
PubMed: 31244112
DOI: 10.1021/ACS.JMEDCHEM.9B00525
Page generated: Thu Aug 1 23:33:30 2024

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