Structure of PDB 4v0i Chain A Binding Site BS01

Receptor Information
>4v0i Chain A (length=759) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KKLINSQISLLIGKGLHEFDSLRDPEVNDFRTKMRQFCEEAAAHRQQLGW
VEWLQYSFPLQLEPVSNRALLVNVKFEGSEESFTFQVSTKDMPLALMACA
LRKKATVQPEEYALQVNGRHEYLYGNYPLCHFQYICSCLHSGLTPHLTMV
HSSSILAMRDEQSNQPFSIELIVQAGLFHGNEMLCKTDISVCDLPRMARL
CFALYADCPIAWANLMLFDYKDQLKTGERCLYMWPSLLNPAGTVRGNPNT
ESAAALVIYLPEVAPVYFPALEKILELEHEKDLVWKMRHEVQEHFPEALA
RLLLVTKWNKHEDVAQMLYLLCSWPELPVLSALELLDFSFPDCYVGSFAI
KSLRKLTDDELFQYLLQLVQVLKYESYLDCELTKFLLGRALANRKIGHFL
FWHLRSEMHVPSVALRFGLIMEAYCRGSTHHMKVLMKQGEALSKLKALND
FVKVSSQKTTKPQTKEMMHMCMRQETYMEALSHLQSPLDPSTLLEEVCVE
QCTFMDSKMKPLWIMYSSEEAGSAGNVGIIFKNGDDLRQDMLTLQMIQLM
DVLWKQEGLDLRMTPYGCLPTGDRTGLIEVVLHSDTIANIQLTAAFNKDA
LLNWLKSKNPGEALDRAIEEFTLSCAGYCVATYVLGIGDRHSDNIMIRES
GQLFHIDFGHFLGPFILTYDFVHVIQQGKTNNSEKFERFRGYCERAYTIL
RRHGLLFLHLFALMRAAGLPELSCSKDIQYLKDSLALGKTEEEALKHFRV
KFNEALRES
Ligand information
Ligand IDJ82
InChIInChI=1S/C19H22N4O3/c1-13-10-14-4-2-3-5-15(14)23(13)19(25)11-16-20-17(12-18(24)21-16)22-6-8-26-9-7-22/h2-5,12-13H,6-11H2,1H3,(H,20,21,24)/t13-/m0/s1
InChIKeyUAXHPOBBKRWJGA-ZDUSSCGKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC1Cc2ccccc2N1C(=O)CC3=NC(=CC(=O)N3)N4CCOCC4
CACTVS 3.385
OpenEye OEToolkits 1.9.2		C[C@H]1Cc2ccccc2N1C(=O)CC3=NC(=CC(=O)N3)N4CCOCC4
CACTVS 3.385C[CH]1Cc2ccccc2N1C(=O)CC3=NC(=CC(=O)N3)N4CCOCC4
ACDLabs 12.01O=C1C=C(N=C(N1)CC(=O)N3c2ccccc2CC3C)N4CCOCC4
FormulaC19 H22 N4 O3
Name2-[2-(2-METHYL-2,3-DIHYDRO-INDOL-1-YL)-2-OXO-ETHYL]-6-MORPHOLIN-4-YL-3H-PYRIMIDIN-4-ONE
ChEMBLCHEMBL3112866
DrugBank
ZINCZINC000068248353
PDB chain4v0i Chain A Residue 1500 [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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PDB4v0i Differential Water Thermodynamics Determine Pi3K-Beta/Delta Selectivity for Solvent-Exposed Ligand Modifications.
Resolution2.54 Å
Binding residue
(original residue number in PDB)		F751 M752 P758 W760 I777 Y813 E826 V827 V828 M900 I910 D911
Binding residue
(residue number reindexed from 1)		F504 M505 P511 W513 I530 Y566 E579 V580 V581 M646 I656 D657
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.33,IC50=468nM
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:4v0i, PDBe:4v0i, PDBj:4v0i
PDBsum4v0i
PubMed27144736
UniProtO35904|PK3CD_MOUSE Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (Gene Name=Pik3cd)

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