Structure of PDB 4xe0 Chain A Binding Site BS01

Receptor Information
>4xe0 Chain A (length=815) 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
MLCKTVSSSEVNVCSEPVWKQRLEFDISVCDLPRMARLCFALYAVVCPIA
WANLMLFDYKDQLKTGERCLYMWPSVLLNPAGTVRGNPNTESAAALVIYL
PEVAPVYFPALEKILELLREILEYEHEKDLVWKMRHEVQEHFPEALARLL
LVTKWNKHEDVAQMLYLLCSWPELPVLSALELLDFSFPDCYVGSFAIKSL
RKLTDDELFQYLLQLVQVLKYESYLDCELTKFLLGRALANRKIGHFLFWH
LRSEMHVPSVALRFGLIMEAYCRGSTHHMKVLMKQGEALSKLKALNDFVK
VSSQKTTKPQTKEMMHMCMRQETYMEALSHLQSPLDPSTLLEEVCVEQCT
FMDSKMKPLWIMYSSEEAGSAGNVGIIFKNGDDLRQDMLTLQMIQLMDVL
WKQEGLDLRMTPYGCLPTGDRTGLIEVVLHSDTIANIQLNKSNMAATAAF
NKDALLNWLKSKNPGEALDRAIEEFTLSCAGYCVATYVLGIGDRHSDNIM
IRESGQLFHIDFGHFLGNRVPFILTYDFVHVIQQGKTNNSEKFERFRGYC
ERAYTILRRHGLLFLHLFALMRAAGLPELSCSKDIQYLKDSLALGKTEEE
ALKHFRVKFNEALRE
Ligand information
Ligand ID40L
InChIInChI=1S/C22H18FN7O/c1-2-15(28-20-18-19(25-11-24-18)26-12-27-20)21-29-16-10-6-9-14(23)17(16)22(31)30(21)13-7-4-3-5-8-13/h3-12,15H,2H2,1H3,(H2,24,25,26,27,28)/t15-/m0/s1
InChIKeyIFSDAJWBUCMOAH-HNNXBMFYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC[C@@H](C1=Nc2cccc(c2C(=O)N1c3ccccc3)F)Nc4c5c(nc[nH]5)ncn4
CACTVS 3.385CC[CH](Nc1ncnc2nc[nH]c12)C3=Nc4cccc(F)c4C(=O)N3c5ccccc5
OpenEye OEToolkits 1.9.2CCC(C1=Nc2cccc(c2C(=O)N1c3ccccc3)F)Nc4c5c(nc[nH]5)ncn4
ACDLabs 12.01Fc1cccc2N=C(N(C(=O)c12)c3ccccc3)C(Nc5ncnc4ncnc45)CC
CACTVS 3.385CC[C@H](Nc1ncnc2nc[nH]c12)C3=Nc4cccc(F)c4C(=O)N3c5ccccc5
FormulaC22 H18 F N7 O
Name5-fluoro-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4(3H)-one
ChEMBLCHEMBL2216870
DrugBankDB09054
ZINCZINC000013986658
PDB chain4xe0 Chain A Residue 1101 [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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PDB4xe0 Structural, Biochemical, and Biophysical Characterization of Idelalisib Binding to Phosphoinositide 3-Kinase delta.
Resolution2.434 Å
Binding residue
(original residue number in PDB)		M752 P758 W760 I777 Y813 E826 V828 T833 N836 M900 I910
Binding residue
(residue number reindexed from 1)		M552 P558 W560 I577 Y613 E626 V628 T633 N636 M700 I710
Annotation score1
Binding affinityMOAD: ic50=19nM
PDBbind-CN: -logKd/Ki=7.72,IC50=19nM
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:4xe0, PDBe:4xe0, PDBj:4xe0
PDBsum4xe0
PubMed25631052
UniProtO35904|PK3CD_MOUSE Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (Gene Name=Pik3cd)

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