Structure of PDB 2wxn Chain A Binding Site BS01

Receptor Information
>2wxn Chain A (length=822) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VKKLINSQISLLIGKGLHEFDSLRDPEVNDFRTKMRQFCEEAAAHRQQLG
WVEWLQYSFPLQLEPNRALLVNVKFEGSEESFTFQVSTKDMPLALMACAL
RKKATVFRQQPEEYALQVNGRHEYLYGNYPLCHFQYICSCLHSGLTPHLT
MVHSSSILAMRDEQSNLWSLEQPFSIELIEGRKVNAMKLVVQAGLFHGNE
MLCKTVSSSEVNVCSEPVWKQRLEFDISVCDLPRMARLCFALYAVVDCPI
AWANLMLFDYKDQLKTGERCLYMWPSVLLNPAGTVRGNPNTESAAALVIY
LPEVAPVYFPALEKILELLREILERELYEHEKDLVWKMRHEVQEHFPEAL
ARLLLVTKWNKHEDVAQMLYLLCSWPELPVLSALELLDFSFPDCYVGSFA
IKSLRKLTDDELFQYLLQLVQVLKYESYLDCELTKFLLGRALANRKIGHF
LFWHLRSEMHVPSVALRFGLIMEAYCRGSTHHMKVLMKQGEALSKLKALN
DFVKVSSQKTTKPQTKEMMHMCMRQETYMEALSHLQSPLDPSTLLEEVCV
EQCTFMDSKMKPLWIMYSSEEAGSAGNVGIIFKNGDDLRQDMLTLQMIQL
MDVLWKQEGLDLRMTPYGCLPTGDRTGLIEVVLHSDTIANIQLNKSNMAA
TAAFNKDALLNWLKSKNPGEALDRAIEEFTLSCAGYCVATYVLGIGDRHS
DNIMIRESGQLFHIDFGHFLGNFRVPFILTYDFVHVIQQGKTNNSEKFER
FRGYCERAYTILRRHGLLFLHLFALMRAAGLPELSCSKDIQYLKDSLALG
KTEEEALKHFRVKFNEALRESW
Ligand information
Ligand IDDLN
InChIInChI=1S/C16H15N5O/c1-10(2)21-16-14(15(17)18-9-19-16)13(20-21)7-6-11-4-3-5-12(22)8-11/h3-5,8-10,22H,1-2H3,(H2,17,18,19)
InChIKeyHFGDXJQGICLTIE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.352CC(C)n1nc(C#Cc2cccc(O)c2)c3c(N)ncnc13
OpenEye OEToolkits 1.6.1CC(C)n1c2c(c(n1)C#Cc3cccc(c3)O)c(ncn2)N
ACDLabs 10.04n1c(c3c(nc1)n(nc3C#Cc2cccc(O)c2)C(C)C)N
FormulaC16 H15 N5 O
Name3-{[4-amino-1-(1-methylethyl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl}phenol
ChEMBLCHEMBL1213120
DrugBank
ZINCZINC000051768791
PDB chain2wxn 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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PDB2wxn The P110D Structure: Mechanisms for Selectivity and Potency of New Pi(3)K Inhibitors
Resolution2.6 Å
Binding residue
(original residue number in PDB)		W760 D787 Y813 I825 V828 M900 D911
Binding residue
(residue number reindexed from 1)		W564 D591 Y617 I629 V632 M704 D715
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.68,IC50=21nM
Enzymatic activity
Enzyme Commision number 2.7.1.137: phosphatidylinositol 3-kinase.
2.7.1.153: phosphatidylinositol-4,5-bisphosphate 3-kinase.
Gene Ontology
Molecular Function
GO:0016301 kinase activity
GO:0016303 1-phosphatidylinositol-3-kinase activity
Biological Process
GO:0043491 phosphatidylinositol 3-kinase/protein kinase B signal transduction
GO:0046854 phosphatidylinositol phosphate biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2wxn, PDBe:2wxn, PDBj:2wxn
PDBsum2wxn
PubMed20081827
UniProtO35904|PK3CD_MOUSE Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (Gene Name=Pik3cd)

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