Structure of PDB 3apc Chain A Binding Site BS01

Receptor Information
>3apc Chain A (length=839) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SEESQAFQRQLTALIGYDVTDVSNVHDDELEFTRRGLVTPRMAEVASRDP
KLYAMHPWVTSKPLPEYLWKKIANNCIFIVIHRSTTSQTIKVSPDDTPGA
ILQSFFTKMASEQDFVLRVCGRDEYLVGETPIKNFQWVRHCLKNGEEIHV
VLDTPPDPALDEVRKECDRKFRVKIRGIDIPVLPRNTDLTVFVEANIQHG
QQVLCQRRTSPKPFTEEVLWNVWLEFSIKIKDLPKGALLNLQIYCVQLLY
YVNLLLIDHRFLLRRGEYVLHMWQISGFNADKLTSATNPDKENSMSISIL
LDEMPNQLRKQLEAIIATDPLNPLTAEDKELLWHFRYESLKHPKAYPKLF
SSVKWGQQEIVAKTYQLLARREVWDQSALDVGLTMQLLDCNFSDENVRAI
AVQKLESLEDDDVLHYLLQLVQAVKFEPYHDSALARFLLKRGLRNKRIGH
FLFWFLRSEIAQSRHYQQRFAVILEAYLRGCGTAMLHDFTQQVQVIEMLQ
KVTLDIKSLSADVSSQVISQLKQKLENLQNSQLPESFRVPYDPGLKAGAL
AIEKCKVMASKKKPLWLEFKCADPTALSNETIGIIFKHGDDLRQDMLILQ
ILRIMESIWETESLDLCLLPYGCISTGDKIGMIEIVKDATTIAKIQQSTV
GNTGAFKDEVLNHWLKEKSPTEEKFQAAVERFVYSCAGYCVATFVLGIGD
RHNDNIMITETGNLFHIDFGHILGNKERVPFVLTPDFLFVMGTSGKKTSP
HFQKFQDICVKAYLALRHHTNLLIILFSMMLMTGMPQLTSKEDIEYIRDA
LTVGKNEEDAKKYFLDQIEVCRDKGWTVQFNWFLHLVLG
Ligand information
Ligand IDMMD
InChIInChI=1S/C15H19N7O3S/c1-26(23,24)22-3-2-11-12(10-8-17-14(16)18-9-10)19-15(20-13(11)22)21-4-6-25-7-5-21/h8-9H,2-7H2,1H3,(H2,16,17,18)
InChIKeyJEGHXKRHKHPBJD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0CS(=O)(=O)N1CCc2c1nc(nc2c3cnc(nc3)N)N4CCOCC4
ACDLabs 12.01O=S(=O)(N3c2nc(nc(c1cnc(nc1)N)c2CC3)N4CCOCC4)C
CACTVS 3.370C[S](=O)(=O)N1CCc2c1nc(nc2c3cnc(N)nc3)N4CCOCC4
FormulaC15 H19 N7 O3 S
Name5-(7-Methanesulfonyl-2-morpholin-4-yl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)-pyrimidin-2-ylamine
ChEMBLCHEMBL1684984
DrugBankDB13051
ZINCZINC000066074200
PDB chain3apc 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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PDB3apc Discovery and biological activity of a novel class I PI3K inhibitor, CH5132799
Resolution2.544 Å
Binding residue
(original residue number in PDB)		M804 I831 K833 D836 I879 E880 I881 V882 M953 I963 D964
Binding residue
(residue number reindexed from 1)		M558 I585 K587 D590 I633 E634 I635 V636 M707 I717 D718
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.44,IC50=0.036uM
BindingDB: IC50=36nM
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:3apc, PDBe:3apc, PDBj:3apc
PDBsum3apc
PubMed21316229
UniProtP48736|PK3CG_HUMAN Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (Gene Name=PIK3CG)

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