Structure of PDB 3l17 Chain A Binding Site BS01

Receptor Information
>3l17 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]
MSEESQAFQRQLTALIGYDVTDVSNVHDDELEFTRRGLVTPRMAEVASRD
PKLYAMHPWVTSKPLPEYLWKKIANNCIFIVIHRSTTSQTIKVSPDDTPG
AILQSFFTKMAEQDFVLRVCGRDEYLVGETPIKNFQWVRHCLKNGEEIHV
VLDTPPDPALDEVRKEECDRKFRVKIRGIDIPVLPRNTDLTVFVEANIQH
GQQVLCQRRTSPKPFTEEVLWNVWLEFSIKIKDLPKGALLNLQIYCLLYY
VNLLLIDHRFLLRRGEYVLHMWQISGFNADKLTSATNPDKENSMSISILL
DNHPIARAEMPNQLRKQLEAIIATDPLNPLTAEDKELLWHFRYESLKHPK
AYPKLFSSVKWGQQEIVAKTYQLLARREVWDQSALDVGLTMQLLDCNFSD
ENVRAIAVQKLESLEDDDVLHYLLQLVQAVKFEPYHDSALARFLLKRGLR
NKRIGHFLFWFLRSEIAQSRHYQQRFAVILEAYLRGCGTAMLHDFTQQVQ
VIEMLQKVTLDIKSLSAEKYDVSSQVISQLKQKLENLQNSQLPESFRVPY
DPGLKAGALAIEKCKVMASKKKPLWLEFKCADPTALSNETIGIIFKHGDD
LRQDMLILQILRIMESIWETESLDLCLLPYGCISTGDKIGMIEIVKDATT
IAKIQQSTVGNTGAFKDEVLNHWLKEKSPTEEKFQAAVERFVYSCAGYCV
ATFVLGIGDRHNDNIMITETGNLFHIDFGHERVPFVLTPDFLFVMGTSGK
KTSPHFQKFQDICVKAYLALRHHTNLLIILFSMMLMTGMPQLTSKEDIEY
IRDALTVGKNEEDAKKYFLDQIEVCRDKGWTVQFNWFLHLV
Ligand information
Ligand IDJZY
InChIInChI=1S/C21H28N8O3S2/c1-14-16(12-23-21(22)24-14)19-25-17-11-15(13-27-3-5-29(6-4-27)34(2,30)31)33-18(17)20(26-19)28-7-9-32-10-8-28/h11-12H,3-10,13H2,1-2H3,(H2,22,23,24)
InChIKeyXAZDYPNMXGDMSA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.352Cc1nc(N)ncc1c2nc3cc(CN4CCN(CC4)[S](C)(=O)=O)sc3c(n2)N5CCOCC5
OpenEye OEToolkits 1.7.0Cc1c(cnc(n1)N)c2nc3cc(sc3c(n2)N4CCOCC4)CN5CCN(CC5)S(=O)(=O)C
FormulaC21 H28 N8 O3 S2
Name4-methyl-5-(6-{[4-(methylsulfonyl)piperazin-1-yl]methyl}-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)pyrimidin-2-amine
ChEMBLCHEMBL1085177
DrugBank
ZINCZINC000044460364
PDB chain3l17 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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PDB3l17 Discovery of (Thienopyrimidin-2-yl)aminopyrimidines as Potent, Selective, and Orally Available Pan-PI3-Kinase and Dual Pan-PI3-Kinase/mTOR Inhibitors for the Treatment of Cancer.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		M804 I831 K833 I879 E880 I881 V882 M953 I963 D964
Binding residue
(residue number reindexed from 1)		M567 I594 K596 I642 E643 I644 V645 M716 I726 D727
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.28,IC50=5.2nM
BindingDB: IC50=5.2nM
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:3l17, PDBe:3l17, PDBj:3l17
PDBsum3l17
PubMed20050669
UniProtP48736|PK3CG_HUMAN Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (Gene Name=PIK3CG)

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