Structure of PDB 3l13 Chain A Binding Site BS01

Receptor Information
>3l13 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 IDJZW
InChIInChI=1S/C23H29N5O4S2/c1-34(30,31)28-7-5-26(6-8-28)15-19-14-20-21(33-19)23(27-9-11-32-12-10-27)25-22(24-20)18-4-2-3-17(13-18)16-29/h2-4,13-14,29H,5-12,15-16H2,1H3
InChIKeyUTNWCQOGZIRULH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0CS(=O)(=O)N1CCN(CC1)Cc2cc3c(s2)c(nc(n3)c4cccc(c4)CO)N5CCOCC5
CACTVS 3.352C[S](=O)(=O)N1CCN(CC1)Cc2sc3c(c2)nc(nc3N4CCOCC4)c5cccc(CO)c5
FormulaC23 H29 N5 O4 S2
Name[3-(6-{[4-(methylsulfonyl)piperazin-1-yl]methyl}-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenyl]methanol
ChEMBLCHEMBL1085160
DrugBank
ZINCZINC000044460362
PDB chain3l13 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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PDB3l13 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)		K802 M804 A805 I831 D841 Y867 I879 E880 I881 V882 M953 I963 D964
Binding residue
(residue number reindexed from 1)		K565 M567 A568 I594 D604 Y630 I642 E643 I644 V645 M716 I726 D727
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.82,IC50=15nM
BindingDB: IC50=15nM
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:3l13, PDBe:3l13, PDBj:3l13
PDBsum3l13
PubMed20050669
UniProtP48736|PK3CG_HUMAN Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (Gene Name=PIK3CG)

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