Structure of PDB 5t2i Chain A Binding Site BS01

Receptor Information
>5t2i Chain A (length=820) 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
MLCKTVSSSEVNVCPVWKQRLEFDISVCDLPRMARLCFALYAVVDCPIAW
ANLMLFDYKDQLKTGERCLYMWPSVLLNPAGTVRGNPNTESAAALVIYLP
EVAPVYFPALEKILELLREILERELYEHEKDLVWKMRHEVQEHFPEALAR
LLLVTKWNKHEDVAQMLYLLCSWPELPVLSALELLDFSFPDCYVGSFAIK
SLRKLTDDELFQYLLQLVQVLKYESYLDCELTKFLLGRALANRKIGHFLF
WHLRSEMHVPSVALRFGLIMEAYCRGSTHHMKVLMKQGEALSKLKALNDF
VKVSSQKTTKPQTKEMMHMCMRQETYMEALSHLQSPLDPSTLLEEVCVEQ
CTFMDSKMKPLWIMYSSEEAGSAGNVGIIFKNGDDLRQDMLTLQMIQLMD
VLWKQEGLDLRMTPYGCLPTGDRTGLIEVVLHSDTIANIQLNKSNMAATA
AFNKDALLNWLKSKNPGEALDRAIEEFTLSCAGYCVATYVLGIGDRHSDN
IMIRESGQLFHIDFGHFLGNFRVPFILTYDFVHVIQQGKTNNSEKFERFR
GYCERAYTILRRHGLLFLHLFALMRAAGLPELSCSKDIQYLKDSLALGKT
EEEALKHFRVKFNEALRESW
Ligand information
Ligand ID74J
InChIInChI=1S/C20H19N9O/c1-28-19(20(7-8-20)13-5-3-2-4-6-13)26-17(27-28)14-10-23-15(21)18(25-14)29-11-12(9-24-29)16(22)30/h2-6,9-11H,7-8H2,1H3,(H2,21,23)(H2,22,30)
InChIKeyIYQNBZMEHITBAA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cn1nc(nc1C2(CC2)c3ccccc3)c4cnc(N)c(n4)n5cc(cn5)C(N)=O
OpenEye OEToolkits 2.0.5Cn1c(nc(n1)c2cnc(c(n2)n3cc(cn3)C(=O)N)N)C4(CC4)c5ccccc5
FormulaC20 H19 N9 O
Name1-[3-azanyl-6-[1-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]pyrazin-2-yl]pyrazole-4-carboxamide
ChEMBLCHEMBL4099419
DrugBank
ZINC
PDB chain5t2i 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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PDB5t2i Discovery of triazole aminopyrazines as a highly potent and selective series of PI3K delta inhibitors.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		W760 I777 I825 V827 V828 M900 I910
Binding residue
(residue number reindexed from 1)		W562 I579 I627 V629 V630 M702 I712
Annotation score1
Binding affinityMOAD: ic50=2nM
PDBbind-CN: -logKd/Ki=8.70,IC50=2.0nM
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:5t2i, PDBe:5t2i, PDBj:5t2i
PDBsum5t2i
PubMed28017532
UniProtO35904|PK3CD_MOUSE Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (Gene Name=Pik3cd)

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