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Fluorine in PDB 5oq4: PQR309 - A Potent, Brain-Penetrant, Orally Bioavailable, Pan-Class I PI3K/Mtor Inhibitor As Clinical Candidate in Oncology

Enzymatic activity of PQR309 - A Potent, Brain-Penetrant, Orally Bioavailable, Pan-Class I PI3K/Mtor Inhibitor As Clinical Candidate in Oncology

All present enzymatic activity of PQR309 - A Potent, Brain-Penetrant, Orally Bioavailable, Pan-Class I PI3K/Mtor Inhibitor As Clinical Candidate in Oncology:
2.7.1.153; 2.7.11.1;

Protein crystallography data

The structure of PQR309 - A Potent, Brain-Penetrant, Orally Bioavailable, Pan-Class I PI3K/Mtor Inhibitor As Clinical Candidate in Oncology, PDB code: 5oq4 was solved by R.L.Williams, X.Zhang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 61.00 / 2.70
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 139.490, 67.360, 103.610, 90.00, 96.94, 90.00
R / Rfree (%) 19.6 / 26.4

Fluorine Binding Sites:

The binding sites of Fluorine atom in the PQR309 - A Potent, Brain-Penetrant, Orally Bioavailable, Pan-Class I PI3K/Mtor Inhibitor As Clinical Candidate in Oncology (pdb code 5oq4). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the PQR309 - A Potent, Brain-Penetrant, Orally Bioavailable, Pan-Class I PI3K/Mtor Inhibitor As Clinical Candidate in Oncology, PDB code: 5oq4:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 5oq4

Go back to Fluorine Binding Sites List in 5oq4
Fluorine binding site 1 out of 3 in the PQR309 - A Potent, Brain-Penetrant, Orally Bioavailable, Pan-Class I PI3K/Mtor Inhibitor As Clinical Candidate in Oncology


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of PQR309 - A Potent, Brain-Penetrant, Orally Bioavailable, Pan-Class I PI3K/Mtor Inhibitor As Clinical Candidate in Oncology within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1201

b:60.0
occ:1.00
 FBB A:A3W1201 0.0 60.0 1.0
CAW A:A3W1201 1.3 55.3 1.0
FAS A:A3W1201 2.0 54.0 1.0
FAX A:A3W1201 2.1 48.3 1.0
CAV A:A3W1201 2.4 56.1 1.0
NAP A:A3W1201 2.7 58.7 1.0
CAU A:A3W1201 3.0 56.5 1.0
CAQ A:A3W1201 3.2 52.0 1.0
CBA A:A3W1201 3.4 56.3 1.0
CAI A:A3W1201 3.7 68.6 1.0
CAK A:A3W1201 3.8 57.4 1.0
OG A:SER806 3.9 90.2 1.0
CE A:MET804 4.1 96.0 1.0
NAJ A:A3W1201 4.2 63.6 1.0
CB A:SER806 4.3 98.7 1.0
CAT A:A3W1201 4.3 58.3 1.0
NAR A:A3W1201 4.6 46.3 1.0
CAZ A:A3W1201 4.7 56.0 1.0
OD2 A:ASP964 4.7 55.2 1.0
NZ A:LYS833 4.7 63.1 1.0
CG A:PRO810 4.7 71.2 1.0
NAY A:A3W1201 5.0 59.3 1.0
NAL A:A3W1201 5.0 46.7 1.0

Fluorine binding site 2 out of 3 in 5oq4

Go back to Fluorine Binding Sites List in 5oq4
Fluorine binding site 2 out of 3 in the PQR309 - A Potent, Brain-Penetrant, Orally Bioavailable, Pan-Class I PI3K/Mtor Inhibitor As Clinical Candidate in Oncology


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of PQR309 - A Potent, Brain-Penetrant, Orally Bioavailable, Pan-Class I PI3K/Mtor Inhibitor As Clinical Candidate in Oncology within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1201

b:54.0
occ:1.00
 FAS A:A3W1201 0.0 54.0 1.0
CAW A:A3W1201 1.3 55.3 1.0
FBB A:A3W1201 2.0 60.0 1.0
FAX A:A3W1201 2.2 48.3 1.0
CAV A:A3W1201 2.4 56.1 1.0
CBA A:A3W1201 2.8 56.3 1.0
CD A:LYS833 3.0 56.7 1.0
NZ A:LYS833 3.0 63.1 1.0
CE A:LYS833 3.3 59.9 1.0
CAU A:A3W1201 3.7 56.5 1.0
CG A:PRO810 4.0 71.2 1.0
CAZ A:A3W1201 4.2 56.0 1.0
CB A:PRO810 4.3 71.0 1.0
CG A:LYS833 4.3 55.9 1.0
NAP A:A3W1201 4.4 58.7 1.0
OD2 A:ASP836 4.4 63.0 1.0
CAQ A:A3W1201 4.5 52.0 1.0
CE A:MET804 4.5 96.0 1.0
CB A:SER806 4.5 98.7 1.0
OG A:SER806 4.5 90.2 1.0
CD A:PRO810 4.7 74.0 1.0
CAT A:A3W1201 4.7 58.3 1.0
CB A:LYS833 4.7 55.3 1.0
NAY A:A3W1201 5.0 59.3 1.0

Fluorine binding site 3 out of 3 in 5oq4

Go back to Fluorine Binding Sites List in 5oq4
Fluorine binding site 3 out of 3 in the PQR309 - A Potent, Brain-Penetrant, Orally Bioavailable, Pan-Class I PI3K/Mtor Inhibitor As Clinical Candidate in Oncology


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of PQR309 - A Potent, Brain-Penetrant, Orally Bioavailable, Pan-Class I PI3K/Mtor Inhibitor As Clinical Candidate in Oncology within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1201

b:48.3
occ:1.00
 FAX A:A3W1201 0.0 48.3 1.0
CAW A:A3W1201 1.4 55.3 1.0
FBB A:A3W1201 2.1 60.0 1.0
FAS A:A3W1201 2.2 54.0 1.0
CAV A:A3W1201 2.3 56.1 1.0
CAU A:A3W1201 2.8 56.5 1.0
CAQ A:A3W1201 3.0 52.0 1.0
NAP A:A3W1201 3.0 58.7 1.0
CE A:MET804 3.3 96.0 1.0
CBA A:A3W1201 3.5 56.3 1.0
CG2 A:ILE831 3.8 47.6 1.0
CD1 A:ILE831 3.9 46.6 1.0
NAR A:A3W1201 3.9 46.3 1.0
CAK A:A3W1201 4.0 57.4 1.0
CAT A:A3W1201 4.1 58.3 1.0
CG A:PRO810 4.2 71.2 1.0
CB A:PRO810 4.2 71.0 1.0
CD1 A:ILE879 4.4 41.6 1.0
CD A:LYS833 4.5 56.7 1.0
SD A:MET804 4.6 92.8 1.0
CAM A:A3W1201 4.6 46.8 1.0
CAZ A:A3W1201 4.6 56.0 1.0
CB A:ILE831 4.7 46.7 1.0
CG1 A:ILE831 4.7 47.6 1.0
NAL A:A3W1201 4.7 46.7 1.0
CAI A:A3W1201 4.7 68.6 1.0
OG A:SER806 4.8 90.2 1.0
NAJ A:A3W1201 4.8 63.6 1.0
NAY A:A3W1201 4.9 59.3 1.0
NZ A:LYS833 5.0 63.1 1.0

Reference:

F.Beaufils, N.Cmiljanovic, V.Cmiljanovic, T.Bohnacker, A.Melone, R.Marone, E.Jackson, X.Zhang, A.Sele, C.Borsari, J.Mestan, P.Hebeisen, P.Hillmann, B.Giese, M.Zvelebil, D.Fabbro, R.L.Williams, D.Rageot, M.P.Wymann. 5-(4,6-Dimorpholino-1,3,5-Triazin-2-Yl)-4-(Trifluoromethyl) Pyridin-2-Amine (PQR309), A Potent, Brain-Penetrant, Orally Bioavailable, Pan-Class I PI3K/Mtor Inhibitor As Clinical Candidate in Oncology. J. Med. Chem. V. 60 7524 2017.
ISSN: ISSN 1520-4804
PubMed: 28829592
DOI: 10.1021/ACS.JMEDCHEM.7B00930
Page generated: Thu Aug 1 12:31:17 2024

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