Structure of PDB 5t27 Chain A Binding Site BS01

Receptor Information
>5t27 Chain A (length=819) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VKKLINSQISLLIGKGLHEFDSLRDPEVNDFRTKMRQFCEEAAAHRQQLG
WVEWLQYSFPLQLEPNRALLVNVKFEGSEESFTFQVSTKDMPLALMACAL
RKKATVFRQQPEEYALQVNGRHEYLYGNYPLCHFQYICSCLHSGLTPHLT
MVHSSSILAMRDEQSNLWSLEQPFSIELIEGRKVNARMKLVVQAGLFHGN
EMLCKTVSSSEVNVEPVWKQRLEFDISVCDLPRMARLCFALYAVVDCPIA
WANLMLFDYKDQLKTGERCLYMWPSVLLNPAGTVRGNPNTESAAALVIYL
PEVAPVYFPALEKILELGRTEEELREILERELYEHEKDLVWKMRHEVQEH
FPEALARLLLVTKWNKHEDVAQMLYLLCSWPELPVLSALELLDFSFPDCY
VGSFAIKSLRKLTDDELFQYLLQLVQVLKYESYLDCELTKFLLGRALANR
KIGHFLFWHLRSEMHVPSVALRFGLIMEAYCRGSTHHMKVLMKQGEALSK
LKALNDFVKVSSQKTTKPQTKEMMHMCMRQETYMEALSHLQSPLDPSTLL
EEVCVEQCTFMDSKMKPLWIMYSSEEAGSAGNVGIIFKNGDDLRQDMLTL
QMIQLMDVLWKQEGLDLRMTPYGCLPTGDRTGLIEVVLHSDTIANIQLNK
TAAFNKDALLNWLKSKNPGEALDRAIEEFTLSCAGYCVATYVLGIGDRHS
DNIMIRESGQLFHIDFGHFLGNFRVPFILTYDFVHVIQQGKTNNSEKFER
FRGYCERAYTILRRHGLLFLHLFALMRAAGLPELSCSKDIQYLKDSLATE
EEALKHFRVKFNEALRESW
Ligand information
Ligand ID74F
InChIInChI=1S/C19H22N10O/c1-12(28-7-9-30-10-8-28)18-23-17(25-27(18)2)14-11-21-16(20)19(22-14)29-15-6-4-3-5-13(15)24-26-29/h3-6,11-12H,7-10H2,1-2H3,(H2,20,21)/t12-/m0/s1
InChIKeyFXHVFSHZRDKMCE-LBPRGKRZSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[CH](N1CCOCC1)c2nc(nn2C)c3cnc(N)c(n3)n4nnc5ccccc45
CACTVS 3.385C[C@H](N1CCOCC1)c2nc(nn2C)c3cnc(N)c(n3)n4nnc5ccccc45
OpenEye OEToolkits 2.0.5CC(c1nc(nn1C)c2cnc(c(n2)n3c4ccccc4nn3)N)N5CCOCC5
OpenEye OEToolkits 2.0.5C[C@@H](c1nc(nn1C)c2cnc(c(n2)n3c4ccccc4nn3)N)N5CCOCC5
FormulaC19 H22 N10 O
Name3-(benzotriazol-1-yl)-5-[1-methyl-5-[(1~{S})-1-morpholin-4-ylethyl]-1,2,4-triazol-3-yl]pyrazin-2-amine
ChEMBLCHEMBL4090281
DrugBank
ZINC
PDB chain5t27 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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PDB5t27 Discovery of triazole aminopyrazines as a highly potent and selective series of PI3K delta inhibitors.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		M752 W760 I777 V828 M900 I910
Binding residue
(residue number reindexed from 1)		M561 W569 I586 V637 M704 I714
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.10,IC50=79nM
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:5t27, PDBe:5t27, PDBj:5t27
PDBsum5t27
PubMed28017532
UniProtO35904|PK3CD_MOUSE Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (Gene Name=Pik3cd)

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