Structure of PDB 6mul Chain B Binding Site BS01

Receptor Information
>6mul Chain B (length=822) 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
LPEVAPVYFPALEKILELLREILERELYEHEKDLVWKMRHEVQEHFPEAL
ARLLLVTKWNKHEDVAQMLYLLCSWPELPVLSALELLDFSFPDCYVGSFA
IKSLRKLTDDELFQYLLQLVQVLKYESYLDCELTKFLLGRALANRKIGHF
LFWHLRSEMHVPSVALRFGLIMEAYCRGSTHHMKVLMKQGEALSKLKALN
DFVKVSSQKTTKPQTKEMMHMCMRQETYMEALSHLQSPLDPSTLLEEVCV
EQCTFMDSKMKPLWIMYSSEEAGSAGNVGIIFKNGDDLRQDMLTLQMIQL
MDVLWKQEGLDLRMTPYGCLPTGDRTGLIEVVLHSDTIANIQLNKSNMAA
TAAFNKDALLNWLKSKNPGEALDRAIEEFTLSCAGYCVATYVLGIGDRHS
DNIMIRESGQLFHIDFGHFLGNFRVPFILTYDFVHVIQQGKTNNSEKFER
FRGYCERAYTILRRHGLLFLHLFALMRAAGLPELSCSKDIQYLKDSLALG
KTEEEALKHFRVKFNEALRESW
Ligand information
Ligand IDK4A
InChIInChI=1S/C23H26N10O/c1-4-32-14(2)16(12-27-32)20-28-18-21(30(20)3)25-13-26-22(18)31-10-7-15(8-11-31)33-17-6-5-9-24-19(17)29-23(33)34/h5-6,9,12-13,15H,4,7-8,10-11H2,1-3H3,(H,24,29,34)
InChIKeyWRPLWRLROFHFJF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCn1c(c(cn1)c2nc3c(n2C)ncnc3N4CCC(CC4)N5c6cccnc6NC5=O)C
CACTVS 3.385CCn1ncc(c1C)c2nc3c(ncnc3n2C)N4CCC(CC4)N5C(=O)Nc6ncccc56
ACDLabs 12.01n1(c6c(nc1c2c(C)n(nc2)CC)c(N3CCC(CC3)N4c5c(NC4=O)nccc5)ncn6)C
FormulaC23 H26 N10 O
Name1-{1-[8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-9H-purin-6-yl]piperidin-4-yl}-1,3-dihydro-2H-imidazo[4,5-b]pyridin-2-one
ChEMBLCHEMBL4447337
DrugBank
ZINC
PDB chain6mul Chain B Residue 9001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6mul Structure Overhaul Affords a Potent Purine PI3K delta Inhibitor with Improved Tolerability.
Resolution3.09 Å
Binding residue
(original residue number in PDB)		F751 M752 W760 I777 Y813 I825 V828 N836 M900 I910 D911
Binding residue
(residue number reindexed from 1)		F555 M556 W564 I581 Y617 I629 V632 N640 M704 I714 D715
Annotation score1
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:6mul, PDBe:6mul, PDBj:6mul
PDBsum6mul
PubMed30986068
UniProtO35904|PK3CD_MOUSE Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (Gene Name=Pik3cd)

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