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Structure of PDB 2wxf Chain A Binding Site BS01

Receptor Information
>2wxf Chain A (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 ID039
InChIInChI=1S/C21H15ClN6O2S/c1-30-15-8-3-2-7-14(15)28-16(27-13-6-4-5-12(22)17(13)21(28)29)9-31-20-18-19(24-10-23-18)25-11-26-20/h2-8,10-11H,9H2,1H3,(H,23,24,25,26)
InChIKeyUMMYTDJYDSTEMB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04Clc2cccc3N=C(N(c1ccccc1OC)C(=O)c23)CSc5ncnc4c5ncn4
CACTVS 3.341COc1ccccc1N2C(=O)c3c(Cl)cccc3N=C2CSc4ncnc5[nH]cnc45
OpenEye OEToolkits 1.5.0COc1ccccc1N2C(=Nc3cccc(c3C2=O)Cl)CSc4c5c([nH]cn5)ncn4
FormulaC21 H15 Cl N6 O2 S
Name2-((9H-PURIN-6-YLTHIO)METHYL)-5-CHLORO-3-(2-METHOXYPHENYL)QUINAZOLIN-4(3H)-ONE;
PIK-39
ChEMBLCHEMBL1213083
DrugBankDB06831
ZINCZINC000016052698
PDB chain2wxf 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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PDB2wxf The P110D Structure: Mechanisms for Selectivity and Potency of New Pi(3)K Inhibitors
Resolution1.9 Å
Binding residue
(original residue number in PDB)		F751 M752 P758 L759 W760 I777 Y813 E826 V828 D832 T833 N836 M900 I910
Binding residue
(residue number reindexed from 1)		F555 M556 P562 L563 W564 I581 Y617 E630 V632 D636 T637 N640 M704 I714
Annotation score1
Binding affinityMOAD: ic50=180nM
PDBbind-CN: -logKd/Ki=6.74,IC50=180nM
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:2wxf, PDBe:2wxf, PDBj:2wxf
PDBsum2wxf
PubMed20081827
UniProtO35904|PK3CD_MOUSE Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (Gene Name=Pik3cd)

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