Structure of PDB 5l72 Chain A Binding Site BS01

Receptor Information
>5l72 Chain A (length=858) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RVKKLINSQISLLIGKGLHEFDSLRDPEVNDFRTKMRQFCEEAAAHRQQL
GWVEWLQYSFPLQLEPSARGNRALLVNVKFEGSEESFTFQVSTKDMPLAL
MACALRKKATVFRQPLVEQPEEYALQVNGRHEYLYGNYPLCHFQYICSCL
HSGLTPHLTMVHSSSILAMRDEQSNSLWSLEQPFSIELIEGRKVNADERM
KLVVQAGLFHGNEMLCKTVSSSEVNVCSEPVWKQRLEFDISVCDLPRMAR
LCFALYAVVDCPIAWANLMLFDYKDQLKTGERCLYMWPSVLLNPAGTVRG
NPNTESAAALVIYLPEVAPHPVYFPALEKILELGRHGERGRITEEEQLQL
REILERELYEHEKDLVWKMRHEVQEHFPEALARLLLVTKWNKHEDVAQML
YLLCSWPELPVLSALELLDFSFPDCYVGSFAIKSLRKLTDDELFQYLLQL
VQVLKYESYLDCELTKFLLGRALANRKIGHFLFWHLRSEMHVPSVALRFG
LIMEAYCRGSTHHMKVLMKQGEALSKLKALNDFVKVSSQKTTKPQTKEMM
HMCMRQETYMEALSHLQSPLDPSTLLEEVCVEQCTFMDSKMKPLWIMYSS
EEAGSAGNVGIIFKNGDDLRQDMLTLQMIQLMDVLWKQEGLDLRMTPYGC
LPTGDRTGLIEVVLHSDTIANIQLNKSNMAATAAFNKDALLNWLKSKNPG
EALDRAIEEFTLSCAGYCVATYVLGIGDRHSDNIMIRESGQLFHIDFGHF
LGNERVPFILTYDFVHVIQQGKTNNSEKFERFRGYCERAYTILRRHGLLF
LHLFALMRAAGLPELSCSKDIQYLKDSLALGKTEEEALKHFRVKFNEALR
ESWKTKVN
Ligand information
Ligand ID6PF
InChIInChI=1S/C21H24N4O6S/c1-29-21-19(24-32(2,27)28)9-15(10-22-21)14-7-16-12-31-13-17(16)18(8-14)23-20(26)11-25-3-5-30-6-4-25/h7-10,12-13,24H,3-6,11H2,1-2H3,(H,23,26)
InChIKeyBZDMXCRKVCKVEV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1ncc(cc1N[S](C)(=O)=O)c2cc(NC(=O)CN3CCOCC3)c4cocc4c2
OpenEye OEToolkits 2.0.5COc1c(cc(cn1)c2cc3cocc3c(c2)NC(=O)CN4CCOCC4)NS(=O)(=O)C
FormulaC21 H24 N4 O6 S
NameN-[6-(5-methanesulfonamido-6-methoxypyridin-3-yl)-1,3-dihydro-2-benzofuran-4-yl]-2-(morpholin-4-yl)acetamide
ChEMBL
DrugBank
ZINCZINC000584904680
PDB chain5l72 Chain A Residue 4000 [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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PDB5l72 Evolution of a Novel, Orally Bioavailable Series of PI3K delta Inhibitors from an Inhaled Lead for the Treatment of Respiratory Disease.
Resolution3.06 Å
Binding residue
(original residue number in PDB)		M752 S754 P758 K779 I825 V828 M900 I910 D911
Binding residue
(residue number reindexed from 1)		M587 S589 P593 K614 I660 V663 M735 I745 D746
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.80,IC50=158nM
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:5l72, PDBe:5l72, PDBj:5l72
PDBsum5l72
PubMed27429068
UniProtO35904|PK3CD_MOUSE Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (Gene Name=Pik3cd)

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