Structure of PDB 2chw Chain A Binding Site BS01

Receptor Information
>2chw Chain A (length=840) 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
EMLQKVTLDIKSLSAEKYDVSSQVISQLKQKLENLQNSQLPESFRVPYDP
GLKAGALAIEKCKVMASKKKPLWLEFKCADPTALSNETIGIIFKHGDDLR
QDMLILQILRIMESIWETESLDLCLLPYGCISTGDKIGMIEIVKDATTIA
KIQQSTVGNTGAFKDEVLNHWLKEKSPTEEKFQAAVERFVYSCAGYCVAT
FVLGIGDRHNDNIMITETGNLFHIDFGHERVPFVLTPDFLFVMGTSGKKT
SPHFQKFQDICVKAYLALRHHTNLLIILFSMMLMTGMPQLTSKEDIEYIR
DALTVGKNEEDAKKYFLDQIEVCRDKGWTVQFNWFLHLVL
Ligand information
Ligand ID039
InChIInChI=1S/C21H15ClN6O2S/c1-30-15-8-3-2-7-14(15)28-16(27-13-6-4-5-12(22)17(13)21(28)29)9-31-20-18-19(24-10-23-18)25-11-26-20/h2-8,10-11H,9H2,1H3,(H,23,24,25,26)
InChIKeyUMMYTDJYDSTEMB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04Clc2cccc3N=C(N(c1ccccc1OC)C(=O)c23)CSc5ncnc4c5ncn4
CACTVS 3.341COc1ccccc1N2C(=O)c3c(Cl)cccc3N=C2CSc4ncnc5[nH]cnc45
OpenEye OEToolkits 1.5.0COc1ccccc1N2C(=Nc3cccc(c3C2=O)Cl)CSc4c5c([nH]cn5)ncn4
FormulaC21 H15 Cl N6 O2 S
Name2-((9H-PURIN-6-YLTHIO)METHYL)-5-CHLORO-3-(2-METHOXYPHENYL)QUINAZOLIN-4(3H)-ONE;
PIK-39
ChEMBLCHEMBL1213083
DrugBankDB06831
ZINCZINC000016052698
PDB chain2chw Chain A Residue 2093 [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]
PDB2chw A Pharmacological Map of the Pi3-K Family Defines a Role for P110Alpha in Signaling
Resolution2.6 Å
Binding residue
(original residue number in PDB)		V803 M804 P810 L811 W812 I831 E880 I881 T887 M953 I963
Binding residue
(residue number reindexed from 1)		V564 M565 P571 L572 W573 I592 E641 I642 T648 M714 I724
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.77,IC50=17uM
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:2chw, PDBe:2chw, PDBj:2chw
PDBsum2chw
PubMed16647110
UniProtP48736|PK3CG_HUMAN Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (Gene Name=PIK3CG)

[Back to BioLiP]