Structure of PDB 3nzu Chain A Binding Site BS01

Receptor Information
>3nzu Chain A (length=822) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QAFQRQLTALIGYDVTDVSNVHDDELEFTRRGLVTPRMAEVASRDPKLYA
MHPWVTSKPLPEYLWKKIANNCIFIVIHRSTTSQTIKVSPDDTPGAILQS
FDFVLRVCGRDEYLVGETPIKNFQWVRHCLKNGEEIHVVLDTPPDPALDE
VRKCDRKFRVKIRGIDIPVLPRNTDLTVFVEANIQHGQQVLCQRRTSPKP
FTEEVLWNVWLEFSIKIKDLPKGALLNLQIYCLLYYVNLLLIDHRFLLRR
GEYVLHMWQISFNADKLTSATNPDKENSMSISILLDEMPNQLRKQLEAII
ATDPLNPLTAEDKELLWHFRYESLKHPKAYPKLFSSVKWGQQEIVAKTYQ
LLARREVWDQSALDVGLTMQLLDCNFSDENVRAIAVQKLESLEDDDVLHY
LLQLVQAVKFEPYHDSALARFLLKRGLRNKRIGHFLFWFLRSEIAQSRHY
QQRFAVILEAYLRGCGTAMLHDFTQQVQVIEMLQKVTLDIKSLYDVSSQV
ISQLKQKLENLQNSQLPESFRVPYDPGLKAGALAIEKCKVMASKKKPLWL
EFKCADPTALSNETIGIIFKHGDDLRQDMLILQILRIMESIWETESLDLC
LLPYGCISTGDKIGMIEIVKDATTIAKIQQSTVGNTGAFKDEVLNHWLKE
KSPTEEKFQAAVERFVYSCAGYCVATFVLGIGDRHNDNIMITETGNLFHI
DFGHILGNYRVPFVLTPDFLFVMGTSGKKTSPHFQKFQDICVKAYLALRH
HTNLLIILFSMMLMTGMPQLTSKEDIEYIRDALTVGKNEEDAKKYFLDQI
EVCRDKGWTVQFNWFLHLVLGI
Ligand information
Ligand IDNZU
InChIInChI=1S/C17H19N7O2S/c1-24-17-13(10-20-24)15(18-7-4-8-27(2,25)26)21-16(22-17)11-5-3-6-14-12(11)9-19-23-14/h3,5-6,9-10H,4,7-8H2,1-2H3,(H,19,23)(H,18,21,22)
InChIKeyYZTXAMRYFBNCHP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0Cn1c2c(cn1)c(nc(n2)c3cccc4c3c[nH]n4)NCCCS(=O)(=O)C
ACDLabs 12.01O=S(=O)(C)CCCNc1nc(nc2c1cnn2C)c3cccc4nncc34
CACTVS 3.370Cn1ncc2c(NCCC[S](C)(=O)=O)nc(nc12)c3cccc4n[nH]cc34
FormulaC17 H19 N7 O2 S
Name6-(2H-indazol-4-yl)-1-methyl-N-[3-(methylsulfonyl)propyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
ChEMBLCHEMBL1234878
DrugBank
ZINCZINC000058649803
PDB chain3nzu 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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PDB3nzu Structure-based optimization of pyrazolo-pyrimidine and -pyridine inhibitors of PI3-kinase.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		I831 Y867 I879 E880 V882 T886 T887 K890 M953 D964
Binding residue
(residue number reindexed from 1)		I568 Y604 I616 E617 V619 T623 T624 K627 M690 D701
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.85,IC50=1.4nM
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:3nzu, PDBe:3nzu, PDBj:3nzu
PDBsum3nzu
PubMed20822905
UniProtP48736|PK3CG_HUMAN Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (Gene Name=PIK3CG)

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