Structure of PDB 5oq4 Chain A Binding Site BS01

Receptor Information
>5oq4 Chain A (length=834) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EESQAFQRQLTALIGYDVTDVSNVHDDELEFTRRGLVTPRMAEVASRDPK
LYAMHPWVTSKPLPEYLWKKIANNCIFIVIHRSTTSQTIKVSPDDTPGAI
LQSFFTKQDFVLRVCGRDEYLVGETPIKNFQWVRHCLKNGEEIHVVLDTP
PDPALDEVRKECDRKFRVKIRGIDIPVLNTDLTVFVEANIQHGQQVLCQR
RTSPKPFTEEVLWNVWLEFSIKIKDLPKGALLNLQIYCRLLYYVNLLLID
HRFLLRRGEYVLHMWQISGFNADKLTSATNPDKENSMSISILLDNHPIRA
EMPNQLRKQLEAIIATDPLNPLTAEDKELLWHFRYESLKHPKAYPKLFSS
VKWGQQEIVAKTYQLLARREVWDQSALDVGLTMQLLDCNFSDENVRAIAV
QKLESLEDDDVLHYLLQLVQAVKFEPYHDSALARFLLKRGLRNKRIGHFL
FWFLRSEIAQSRHYQQRFAVILEAYLRGCGTAMLHDFTQQVQVIEMLQKV
TLDIKSLSAEKYDVSSQVISQLKQKLENLQNSLPESFRVPYDPGLKAGAL
AIEKCKVMASKKKPLWLEFKCADPTALSNETIGIIFKHGDDLRQDMLILQ
ILRIMESIWETESLDLCLLPYGCISTGDKIGMIEIVKDATTIAKIQQSTV
GNTGFKDEVLNHWLKEKSPTEEKFQAAVERFVYSCAGYCVATFVLGIGDR
HNDNIMITETGNLFHIDFGHILGERVPFVLTPDFLFVMGTSGKKTSPHFQ
KFQDICVKAYLALRHHTNLLIILFSMMLMTGMPQLTSKEDIEYIRDALTV
GKNEEDAKKYFLDQIEVCRDKGWTVQFNWFLHLV
Ligand information
Ligand IDA3W
InChIInChI=1S/C17H20F3N7O2/c18-17(19,20)12-9-13(21)22-10-11(12)14-23-15(26-1-5-28-6-2-26)25-16(24-14)27-3-7-29-8-4-27/h9-10H,1-8H2,(H2,21,22)
InChIKeyADGGYDAFIHSYFI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Nc1cc(c(cn1)c2nc(nc(n2)N3CCOCC3)N4CCOCC4)C(F)(F)F
OpenEye OEToolkits 2.0.6c1c(c(cnc1N)c2nc(nc(n2)N3CCOCC3)N4CCOCC4)C(F)(F)F
FormulaC17 H20 F3 N7 O2
Name5-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-4-(trifluoromethyl)pyridin-2-amine;
PQR309
ChEMBLCHEMBL4084907
DrugBankDB14846
ZINCZINC000068203488
PDB chain5oq4 Chain A Residue 1201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB5oq4 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.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		I831 K833 D836 E880 I881 V882 K890 D964
Binding residue
(residue number reindexed from 1)		I585 K587 D590 E634 I635 V636 K644 D717
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.60,Kd=25nM
BindingDB: Kd=25nM,IC50=708nM
Enzymatic activity
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
2.7.1.137: phosphatidylinositol 3-kinase.
2.7.1.153: phosphatidylinositol-4,5-bisphosphate 3-kinase.
2.7.1.154: phosphatidylinositol-4-phosphate 3-kinase.
Gene Ontology
Molecular Function
GO:0016301 kinase activity
Biological Process
GO:0046854 phosphatidylinositol phosphate biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5oq4, PDBe:5oq4, PDBj:5oq4
PDBsum5oq4
PubMed28829592
UniProtP48736|PK3CG_HUMAN Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (Gene Name=PIK3CG)

[Back to BioLiP]