Structure of PDB 3oaw Chain A Binding Site BS01

Receptor Information
>3oaw Chain A (length=841) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SEESQAFQRQLTALIGYDVTDVSNVHDDELEFTRRGLVTPRMAEVASRDP
KLYAMHPWVTSKPLPEYLWKKIANNCIFIVIHRSTTSQTIKVSPDDTPGA
ILQSFFTKMDFVLRVCGRDEYLVGETPIKNFQWVRHCLKNGEEIHVVLDT
PPDPALDEVRKESLWDCDRKFRVKIRGIDIPVLLTVFVEANIQHGQQVLC
QRRTSPKPFTEEVLWNVWLEFSIKIKDLPKGALLNLQIYCVQLLYYVNLL
LIDHRFLLRRGEYVLHMWQISGFNADKLTSATNPDKENSMSISILLDNYC
HPIALPRAEMPNQLRKQLEAIIATDPLNPLTAEDKELLWHFRYESLKHPK
AYPKLFSSVKWGQQEIVAKTYQLLARREVWDQSALDVGLTMQLLDCNFSD
ENVRAIAVQKLESLEDDDVLHYLLQLVQAVKFEPYHDSALARFLLKRGLR
NKRIGHFLFWFLRSEIAQSRHYQQRFAVILEAYLRGCGTAMLHDFTQQVQ
VIEMLQKVTLDIKSLSSSQVISQLKQKLENLQNSQLPESFRVPYDPGLKA
GALAIEKCKVMASKKKPLWLEFKCADPTALSNETIGIIFKHGDDLRQDML
ILQILRIMESIWETESLDLCLLPYGCISTGDKIGMIEIVKDATTIAKIQQ
STVGNTGAFKDEVLNHWLKEKSPTEEKFQAAVERFVYSCAGYCVATFVLG
IGDRHNDNIMITETGNLFHIDFGHILGNYRVPFVLTPDFLFVMGTSGKKT
SPHFQKFQDICVKAYLALRHHTNLLIILFSMMLMTGMPQLTSKEDIEYIR
DALTVGKNEEDAKKYFLDQIEVCRDKGWTVQFNWFLHLVLG
Ligand information
Ligand IDOAW
InChIInChI=1S/C13H15N7O/c1-6(2)20-11-9(7(3)17-13(14)19-11)18-10(12(20)21)8-4-15-16-5-8/h4-6H,1-3H3,(H,15,16)(H2,14,17,19)
InChIKeyYIFGKPFEGAUADP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0Cc1c2c(nc(n1)N)N(C(=O)C(=N2)c3c[nH]nc3)C(C)C
CACTVS 3.370CC(C)N1C(=O)C(=Nc2c(C)nc(N)nc12)c3c[nH]nc3
ACDLabs 12.01O=C2C(=Nc1c(nc(nc1C)N)N2C(C)C)c3cnnc3
FormulaC13 H15 N7 O
Name2-amino-4-methyl-8-(1-methylethyl)-6-(1H-pyrazol-4-yl)pteridin-7(8H)-one
ChEMBLCHEMBL1234917
DrugBank
ZINCZINC000058638466
PDB chain3oaw Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB3oaw 4-methylpteridinones as orally active and selective PI3K/mTOR dual inhibitors.
Resolution2.75 Å
Binding residue
(original residue number in PDB)		I831 Y867 I879 V882 M953 I963 D964
Binding residue
(residue number reindexed from 1)		I588 Y624 I636 V639 M710 I720 D721
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.15,Ki=7nM
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

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Molecular Function
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Biological Process
External links
PDB RCSB:3oaw, PDBe:3oaw, PDBj:3oaw
PDBsum3oaw
PubMed20817449
UniProtP48736|PK3CG_HUMAN Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (Gene Name=PIK3CG)

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