Atomistry » Fluorine » PDB 6oac-6onm » 6oac
Atomistry »
  Fluorine »
    PDB 6oac-6onm »
      6oac »

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

Last articles

Zn in 9JYW
Zn 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
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy