Structure of PDB 2wxi Chain A Binding Site BS01

Receptor Information
>2wxi Chain A (length=815) 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
LPEVAPVYFPALEKILELELYEHEKDLVWKMRHEVQEHFPEALARLLLVT
KWNKHEDVAQMLYLLCSWPELPVLSALELLDFSFPDCYVGSFAIKSLRKL
TDDELFQYLLQLVQVLKYESYLDCELTKFLLGRALANRKIGHFLFWHLRS
EMHVPSVALRFGLIMEAYCRGSTHHMKVLMKQGEALSKLKALNDFVKVSS
QKTTKPQTKEMMHMCMRQETYMEALSHLQSPLDPSTLLEEVCVEQCTFMD
SKMKPLWIMYSSEEAGSAGNVGIIFKNGDDLRQDMLTLQMIQLMDVLWKQ
EGLDLRMTPYGCLPTGDRTGLIEVVLHSDTIANIQLNKSNMAATAAFNKD
ALLNWLKSKNPGEALDRAIEEFTLSCAGYCVATYVLGIGDRHSDNIMIRE
SGQLFHIDFGHFLGNFRVPFILTYDFVHVIQQGKTNNSEKFERFRGYCER
AYTILRRHGLLFLHLFALMRAAGLPELSCSKDIQYLKDSLALGKTEEEAL
KHFRVKFNEALRESW
Ligand information
Ligand IDS30
InChIInChI=1S/C25H21N7O2/c1-15-7-3-4-11-19(15)32-20(29-17-9-5-8-16(2)21(17)25(32)34)13-31-24-22(23(26)27-14-28-24)18(30-31)10-6-12-33/h3-5,7-9,11,14,33H,12-13H2,1-2H3,(H2,26,27,28)
InChIKeyGJBJSDBBRWPDBE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.6.1Cc1ccccc1N2C(=Nc3cccc(c3C2=O)C)Cn4c5c(c(n4)C#CCO)c(ncn5)N
CACTVS 3.352Cc1ccccc1N2C(=Nc3cccc(C)c3C2=O)Cn4nc(C#CCO)c5c(N)ncnc45
ACDLabs 10.04O=C2N(c1ccccc1C)C(=Nc3cccc(c23)C)Cn5nc(C#CCO)c4c(ncnc45)N
FormulaC25 H21 N7 O2
Name2-{[4-amino-3-(3-hydroxyprop-1-yn-1-yl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]methyl}-5-methyl-3-(2-methylphenyl)quinazolin-4(3H)-one
ChEMBLCHEMBL1213116
DrugBank
ZINCZINC000051768789
PDB chain2wxi 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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PDB2wxi The P110D Structure: Mechanisms for Selectivity and Potency of New Pi(3)K Inhibitors
Resolution2.8 Å
Binding residue
(original residue number in PDB)		M752 P758 L759 W760 I777 D787 Y813 I825 E826 V827 V828 D832 T833 M900 I910 D911
Binding residue
(residue number reindexed from 1)		M549 P555 L556 W557 I574 D584 Y610 I622 E623 V624 V625 D629 T630 M697 I707 D708
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.15,IC50=7nM
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:2wxi, PDBe:2wxi, PDBj:2wxi
PDBsum2wxi
PubMed20081827
UniProtO35904|PK3CD_MOUSE Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (Gene Name=Pik3cd)

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