Structure of PDB 3zvv Chain A Binding Site BS01

Receptor Information
>3zvv Chain A (length=829) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SEESQAFQRQLTALIGYDVTDVSNVHDDELEFTRRGLVTPRMAEVASRDP
KLYAMHPWVTSKPLPEYLWKKIANNCIFIVIHRSTTSQTIKVSPDDTPGA
ILQSFFTKMAKDFVLRVCGRDEYLVGETPIKNFQWVRHCLKNGEEIHVVL
DTPPDPALDEVRKEECDRKFRVKIRGIDIPVLPRNTDLTVFVEANIQHGQ
QVLCQRRTSPKPFTEEVLWNVWLEFSIKIKDLPKGALLNLQIYCLLYYVN
LLLIDHRFLLRRGEYVLHMWQISGFNADKLTSATNPDKENSMSISILLDN
HPIARAEMPNQLRKQLEAIIATDPLNPLTAEDKELLWHFRYESLKHPKAY
PKLFSSVKWGQQEIVAKTYQLLARREVWDQSALDVGLTMQLLDCNFSDEN
VRAIAVQKLESLEDDDVLHYLLQLVQAVKFEPYHDSALARFLLKRGLRNK
RIGHFLFWFLRSEIAQSRHYQQRFAVILEAYLRGCGTAMLHDFTQQVQVI
EMLQKVTLDIKSLISQLKQKLENLQNSQLPESFRVPYDPGLKAGALAIEK
CKVMASKKKPLWLEFKCADPTALSNETIGIIFKHGDDLRQDMLILQILRI
MESIWETESLDLCLLPYGCISTGDKIGMIEIVKDATTIAKIQQSTVGNTG
AFKDEVLNHWLKEKSPTEEKFQAAVERFVYSCAGYCVATFVLGIGDRHND
NIMITETGNLFHIDFGHERVPFVLTPDFLFVMGTSGKKTSPHFQKFQDIC
VKAYLALRHHTNLLIILFSMMLMTGMPQLTSKEDIEYIRDALTVGKNEED
AKKYFLDQIEVCRDKGWTVQFNWFLHLVL
Ligand information
Ligand IDXAZ
InChIInChI=1S/C8H10N4/c1-5-3-6(2)12-8(10-5)4-7(9)11-12/h3-4H,1-2H3,(H2,9,11)
InChIKeyJTTOBYJUZIFSFJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Cc1cc(C)n2nc(N)cc2n1
OpenEye OEToolkits 1.7.2Cc1cc(n2c(n1)cc(n2)N)C
ACDLabs 12.01n1c(cc(n2nc(cc12)N)C)C
FormulaC8 H10 N4
Name5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-amine
ChEMBLCHEMBL1916048
DrugBank
ZINCZINC000019089919
PDB chain3zvv Chain A Residue 1500 [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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PDB3zvv Fragment based discovery of a novel and selective PI3 kinase inhibitor.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		I831 Y867 I879 E880 V882 M953 F961 I963
Binding residue
(residue number reindexed from 1)		I581 Y617 I629 E630 V632 M703 F711 I713
Annotation score1
Binding affinityMOAD: ic50=915uM
PDBbind-CN: -logKd/Ki=3.04,IC50=915uM
BindingDB: IC50=915000nM
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:3zvv, PDBe:3zvv, PDBj:3zvv
PDBsum3zvv
PubMed21925880
UniProtP48736|PK3CG_HUMAN Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (Gene Name=PIK3CG)

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