Structure of PDB 3dpd Chain A Binding Site BS01

Receptor Information
>3dpd Chain A (length=846) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MSEESQAFQRQLTALIGYDVTDVSNVHDDELEFTRRGLVTPRMAEVASRD
PKLYAMHPWVTSKPLPEYLWKKIANNCIFIVIHRSTTSQTIKVSPDDTPG
AILQSFFTKMDFVLRVCGRDEYLVGETPIKNFQWVRHCLKNGEEIHVVLD
TPPDPALDEVRKEVSLWDCDRKFRVKIRGIDIPVLLTVFVEANIQHGQQV
LCQRRTSPKPFTEEVLWNVWLEFSIKIKDLPKGALLNLQIYCGRLLYYVN
LLLIDHRFLLRRGEYVLHMWQISFNADKLTSATNPDKENSMSISILLDNY
CHPIALPKHEMPNQLRKQLEAIIATDPLNPLTAEDKELLWHFRYESLKHP
KAYPKLFSSVKWGQQEIVAKTYQLLARREVWDQSALDVGLTMQLLDCNFS
DENVRAIAVQKLESLEDDDVLHYLLQLVQAVKFEPYHDSALARFLLKRGL
RNKRIGHFLFWFLRSEIAQSRHYQQRFAVILEAYLRGCGTAMLHDFTQQV
QVIEMLQKVTLDIKSLSAEKYDVSSQVISQLKQKLENLQNSQLPESFRVP
YDPGLKAGALAIEKCKVMASKKKPLWLEFKCADPTALSNETIGIIFKHGD
DLRQDMLILQILRIMESIWETESLDLCLLPYGCISTGDKIGMIEIVKDAT
TIAKIQQSTVGNTGAFKDEVLNHWLKEKSPTEEKFQAAVERFVYSCAGYC
VATFVLGIGDRHNDNIMITETGNLFHIDFGNKERVPFVLTPDFLFVMGTS
GKKTSPHFQKFQDICVKAYLALRHHTNLLIILFSMMLMTGMPQLTSKEDI
EYIRDALTVGKNEEDAKKYFLDQIEVCRDKGWTVQFNWFLHLVLGI
Ligand information
Ligand ID41A
InChIInChI=1S/C13H18N2O2S/c1-13(2)7-9-11(10(16)8-13)18-12(14-9)15-3-5-17-6-4-15/h3-8H2,1-2H3
InChIKeyDZXMARZBAUMWLK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C2c1sc(nc1CC(C2)(C)C)N3CCOCC3
OpenEye OEToolkits 1.5.0CC1(Cc2c(sc(n2)N3CCOCC3)C(=O)C1)C
CACTVS 3.341CC1(C)CC(=O)c2sc(nc2C1)N3CCOCC3
FormulaC13 H18 N2 O2 S
Name5,5-dimethyl-2-morpholin-4-yl-5,6-dihydro-1,3-benzothiazol-7(4H)-one
ChEMBLCHEMBL469099
DrugBankDB07073
ZINCZINC000000229432
PDB chain3dpd Chain A Residue 2040 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3dpd Achieving multi-isoform PI3K inhibition in a series of substituted 3,4-dihydro-2H-benzo[1,4]oxazines
Resolution2.85 Å
Binding residue
(original residue number in PDB)		K833 Y867 E880 I881 V882 M953 I963 D964
Binding residue
(residue number reindexed from 1)		K597 Y631 E644 I645 V646 M717 I727 D728
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.78,IC50=1.66uM
BindingDB: IC50=3453nM
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:3dpd, PDBe:3dpd, PDBj:3dpd
PDBsum3dpd
PubMed18644721
UniProtP48736|PK3CG_HUMAN Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (Gene Name=PIK3CG)

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