Structure of PDB 6q73 Chain A Binding Site BS01

Receptor Information
>6q73 Chain A (length=863) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DRVKKLINSQISLLIGKGLHEFDSLRDPEVNDFRTKMRQFCEEAAAHRQQ
LGWVEWLQYSFPLQLEPSARGNRALLVNVKFEGSEESFTFQVSTKDMPLA
LMACALRKKATVFRQPLVEQPEEYALQVNGRHEYLYGNYPLCHFQYICSC
LHSGLTPHLTMVHSSSILAMRDEQSNPASLWSLEQPFSIELIEGRKVNAD
ERMKLVVQAGLFHGNEMLCKTVSSSEVNVCSEPVWKQRLEFDISVCDLPR
MARLCFALYAVVDCPIAWANLMLFDYKDQLKTGERCLYMWPSVLLNPAGT
VRGNPNTESAAALVIYLPEVAPHPVYFPALEKILELGRHGERGRITEEEQ
LQLREILERGELYEHEKDLVWKMRHEVQEHFPEALARLLLVTKWNKHEDV
AQMLYLLCSWPELPVLSALELLDFSFPDCYVGSFAIKSLRKLTDDELFQY
LLQLVQVLKYESYLDCELTKFLLGRALANRKIGHFLFWHLRSEMHVPSVA
LRFGLIMEAYCRGSTHHMKVLMKQGEALSKLKALNDFVKVSSQKTTKPQT
KEMMHMCMRQETYMEALSHLQSPLDPSTLLEEVCVEQCTFMDSKMKPLWI
MYSSEEAGSAGNVGIIFKNGDDLRQDMLTLQMIQLMDVLWKQEGLDLRMT
PYGCLPTGDRTGLIEVVLHSDTIANIQLNKSNMAATAAFNKDALLNWLKS
KNPGEALDRAIEEFTLSCAGYCVATYVLGIGDRHSDNIMIRESGQLFHID
FGHFLGNRERVPFILTYDFVHVIQQGKTNNSEKFERFRGYCERAYTILRR
HGLLFLHLFALMRAAGLPELSCSKDIQYLKDSLALGKTEEEALKHFRVKF
NEALRESWKTKVN
Ligand information
Ligand IDHKK
InChIInChI=1S/C11H13ClN2O3S/c1-18(15,16)14-10-6-9(7-13-11(10)12)8-2-4-17-5-3-8/h2,6-7,14H,3-5H2,1H3
InChIKeyPGVPPOVJVOILFT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CS(=O)(=O)Nc1cc(cnc1Cl)C2=CCOCC2
CACTVS 3.385C[S](=O)(=O)Nc1cc(cnc1Cl)C2=CCOCC2
FormulaC11 H13 Cl N2 O3 S
Name~{N}-[2-chloranyl-5-(3,6-dihydro-2~{H}-pyran-4-yl)pyridin-3-yl]methanesulfonamide
ChEMBLCHEMBL4476588
DrugBank
ZINC
PDB chain6q73 Chain A Residue 4001 [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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PDB6q73 Discovery of Potent, Efficient, and Selective Inhibitors of Phosphoinositide 3-Kinase delta through a Deconstruction and Regrowth Approach.
Resolution2.21 Å
Binding residue
(original residue number in PDB)		M752 W760 I777 K779 Y813 I825 E826 V827 V828 M900 I910 D911
Binding residue
(residue number reindexed from 1)		M591 W599 I616 K618 Y652 I664 E665 V666 V667 M739 I749 D750
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.90,IC50=0.126uM
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:6q73, PDBe:6q73, PDBj:6q73
PDBsum6q73
PubMed30532965
UniProtO35904|PK3CD_MOUSE Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (Gene Name=Pik3cd)

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