Structure of PDB 3nzs Chain A Binding Site BS01

Receptor Information
>3nzs Chain A (length=828) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SQAFQRQLTALIGYDVTDVSNVHDDELEFTRRGLVTPRMAEVASRDPKLY
AMHPWVTSKPLPEYLWKKIANNCIFIVIHRSTTSQTIKVSPDDTPGAILQ
SFFTDFVLRVCGRDEYLVGETPIKNFQWVRHCLKNGEEIHVVLDTPPDPA
LDEVRKSLWDCDRKFRVKIRGIDIPVLPRNTDLTVFVEANIQHGQQVLCQ
RRTSPKPFTEEVLWNVWLEFSIKIKDLPKGALLNLQIYCQLLYYVNLLLI
DHRFLLRRGEYVLHMWQISFNADKLTSATNPDKENSMSISILLDALPKEM
PNQLRKQLEAIIATDPLNPLTAEDKELLWHFRYESLKHPKAYPKLFSSVK
WGQQEIVAKTYQLLARREVWDQSALDVGLTMQLLDCNFSDENVRAIAVQK
LESLEDDDVLHYLLQLVQAVKFEPYHDSALARFLLKRGLRNKRIGHFLFW
FLRSEIAQSRHYQQRFAVILEAYLRGCGTAMLHDFTQQVQVIEMLQKVTL
DIKSLYDVSSQVISQLKQKLENLQNSQLPESFRVPYDPGLKAGALAIEKC
KVMASKKKPLWLEFKCADPTALSNETIGIIFKHGDDLRQDMLILQILRIM
ESIWETESLDLCLLPYGCISTGDKIGMIEIVKDATTIAKIQQSTVGNTGA
FKDEVLNHWLKEKSPTEEKFQAAVERFVYSCAGYCVATFVLGIGDRHNDN
IMITETGNLFHIDFGHIRVPFVLTPDFLFVMGTSGKKTSPHFQKFQDICV
KAYLALRHHTNLLIILFSMMLMTGMPQLTSKEDIEYIRDALTVGKNEEDA
KKYFLDQIEVCRDKGWTVQFNWFLHLVL
Ligand information
Ligand IDNZS
InChIInChI=1S/C17H20N6O3S/c1-22-16-14(11-18-22)15(19-12-4-3-5-13(10-12)26-2)20-17(21-16)23-6-8-27(24,25)9-7-23/h3-5,10-11H,6-9H2,1-2H3,(H,19,20,21)
InChIKeyIDYJWHSIWMIDKD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=S4(=O)CCN(c2nc(Nc1cccc(OC)c1)c3cnn(c3n2)C)CC4
OpenEye OEToolkits 1.7.0Cn1c2c(cn1)c(nc(n2)N3CCS(=O)(=O)CC3)Nc4cccc(c4)OC
CACTVS 3.370COc1cccc(Nc2nc(nc3n(C)ncc23)N4CC[S](=O)(=O)CC4)c1
FormulaC17 H20 N6 O3 S
Name6-(1,1-dioxidothiomorpholin-4-yl)-N-(3-methoxyphenyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
ChEMBLCHEMBL1234877
DrugBank
ZINCZINC000058649801
PDB chain3nzs 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

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB3nzs Structure-based optimization of pyrazolo-pyrimidine and -pyridine inhibitors of PI3-kinase.
Resolution2.75 Å
Binding residue
(original residue number in PDB)		M804 W812 I831 K833 Y867 E880 I881 V882 T887 K890 M953 I963 D964
Binding residue
(residue number reindexed from 1)		M553 W561 I580 K582 Y616 E629 I630 V631 T636 K639 M702 I712 D713
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.12,IC50=75nM
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:3nzs, PDBe:3nzs, PDBj:3nzs
PDBsum3nzs
PubMed20822905
UniProtP48736|PK3CG_HUMAN Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (Gene Name=PIK3CG)

[Back to BioLiP]