Structure of PDB 5t2l Chain A Binding Site BS01

Receptor Information
>5t2l Chain A (length=830) 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
LPEVAPVYFPALEKILELGRHEEQLQLREILERELYEHEKDLVWKMRHEV
QEHFPEALARLLLVTKWNKHEDVAQMLYLLCSWPELPVLSALELLDFSFP
DCYVGSFAIKSLRKLTDDELFQYLLQLVQVLKYESYLDCELTKFLLGRAL
ANRKIGHFLFWHLRSEMHVPSVALRFGLIMEAYCRGSTHHMKVLMKQGEA
LSKLKALNDFVKVSSQKTTKPQTKEMMHMCMRQETYMEALSHLQSPLDPS
TLLEEVCVEQCTFMDSKMKPLWIMYSSEEAGSAGNVGIIFKNGDDLRQDM
LTLQMIQLMDVLWKQEGLDLRMTPYGCLPTGDRTGLIEVVLHSDTIANIQ
LNKSNMAATAAFNKDALLNWLKSKNPGEALDRAIEEFTLSCAGYCVATYV
LGIGDRHSDNIMIRESGQLFHIDFGHFLGNFRVPFILTYDFVHVIQQGKT
NNSEKFERFRGYCERAYTILRRHGLLFLHLFALMRAAGLPELSCSKDIQY
LKDSLALGKTEEEALKHFRVKFNEALRESW
Ligand information
Ligand ID74H
InChIInChI=1S/C20H19N9O/c1-28-19(20(8-9-20)12-5-3-2-4-6-12)25-17(27-28)14-11-23-15(21)18(24-14)29-10-7-13(26-29)16(22)30/h2-7,10-11H,8-9H2,1H3,(H2,21,23)(H2,22,30)
InChIKeyPPNTYGOEVAXAOA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.5Cn1c(nc(n1)c2cnc(c(n2)n3ccc(n3)C(=O)N)N)C4(CC4)c5ccccc5
CACTVS 3.385Cn1nc(nc1C2(CC2)c3ccccc3)c4cnc(N)c(n4)n5ccc(n5)C(N)=O
FormulaC20 H19 N9 O
Name1-[3-azanyl-6-[1-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]pyrazin-2-yl]pyrazole-3-carboxamide
ChEMBLCHEMBL4063902
DrugBank
ZINC
PDB chain5t2l 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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PDB5t2l Discovery of triazole aminopyrazines as a highly potent and selective series of PI3K delta inhibitors.
Resolution2.55 Å
Binding residue
(original residue number in PDB)		M752 W760 I777 Y813 I825 V828 N836 M900 I910 D911
Binding residue
(residue number reindexed from 1)		M564 W572 I589 Y625 I637 V640 N648 M712 I722 D723
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.20,IC50=6.3nM
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:5t2l, PDBe:5t2l, PDBj:5t2l
PDBsum5t2l
PubMed28017532
UniProtO35904|PK3CD_MOUSE Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (Gene Name=Pik3cd)

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