Structure of PDB 2wxg Chain A Binding Site BS01

Receptor Information
>2wxg Chain A (length=835) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VKKLINSQISLLIGKGLHEFDSLRDPEVNDFRTKMRQFCEEAAAHRQQLG
WVEWLQYSFPLQLEPNRALLVNVKFEGSEESFTFQVSTKDMPLALMACAL
RKKATVFRQPLEQPEEYALQVNGRHEYLYGNYPLCHFQYICSCLHSGLTP
HLTMVHSSSILAMRDEQSNLWSLEQPFSIELIEGRKVNAMKLVVQAGLFH
GNEMLCKTVSSSEVNVCSEPVWKQRLEFDISVCDLPRMARLCFALYAVVD
CPIAWANLMLFDYKDQLKTGERCLYMWPSVELLNPAGTVRGNPNTESAAA
LVIYLPEVAPVYFPALEKILELEEELREILERSGELYEHEKDLVWKMRHE
VQEHFPEALARLLLVTKWNKHEDVAQMLYLLCSWPELPVLSALELLDFSF
PDCYVGSFAIKSLRKLTDDELFQYLLQLVQVLKYESYLDCELTKFLLGRA
LANRKIGHFLFWHLRSEMHVPSVALRFGLIMEAYCRGSTHHMKVLMKQGE
ALSKLKALNDFVKVSSQKTTKPQTKEMMHMCMRQETYMEALSHLQSPLDP
STLLEEVCVEQCTFMDSKMKPLWIMYSSEEAGSAGNVGIIFKNGDDLRQD
MLTLQMIQLMDVLWKQEGLDLRMTPYGCLPTGDRTGLIEVVLHSDTIANI
QLNKSNMAATAAFNKDALLNWLKSKNPGEALDRAIEEFTLSCAGYCVATY
VLGIGDRHSDNIMIRESGQLFHIDFGHFLGNFKNRERVPFILTYDFVHVI
QQGKTNNSEKFERFRGYCERAYTILRRHGLLFLHLFALMRAAGLPELSCS
KDIQYLKDSLALGKTEEEALKHFRVKFNEALRESW
Ligand information
Ligand IDZZN
InChIInChI=1S/C28H22FN7O2/c1-15-6-3-4-9-21(15)36-22(33-20-8-5-7-16(2)23(20)28(36)38)13-35-27-24(26(30)31-14-32-27)25(34-35)17-10-18(29)12-19(37)11-17/h3-12,14,37H,13H2,1-2H3,(H2,30,31,32)
InChIKeyAUNMZFMPIXHYCD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04Fc6cc(c2nn(c1ncnc(c12)N)CC4=Nc5cccc(c5C(=O)N4c3ccccc3C)C)cc(O)c6
OpenEye OEToolkits 1.6.1Cc1ccccc1N2C(=Nc3cccc(c3C2=O)C)Cn4c5c(c(n4)c6cc(cc(c6)F)O)c(ncn5)N
CACTVS 3.352Cc1ccccc1N2C(=Nc3cccc(C)c3C2=O)Cn4nc(c5cc(O)cc(F)c5)c6c(N)ncnc46
FormulaC28 H22 F N7 O2
Name2-{[4-amino-3-(3-fluoro-5-hydroxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]methyl}-5-methyl-3-(2-methylphenyl)quinazolin-4(3H)-one
ChEMBLCHEMBL1213084
DrugBank
ZINCZINC000051768787
PDB chain2wxg 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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PDB2wxg The P110D Structure: Mechanisms for Selectivity and Potency of New Pi(3)K Inhibitors
Resolution2.0 Å
Binding residue
(original residue number in PDB)		F751 M752 P758 W760 I777 K779 D787 Y813 I825 V828 D832 T833 M900 I910 D911
Binding residue
(residue number reindexed from 1)		F564 M565 P571 W573 I590 K592 D600 Y626 I638 V641 D645 T646 M713 I723 D724
Annotation score1
Binding affinityMOAD: ic50=0.7nM
PDBbind-CN: -logKd/Ki=9.15,IC50=0.7nM
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:2wxg, PDBe:2wxg, PDBj:2wxg
PDBsum2wxg
PubMed20081827
UniProtO35904|PK3CD_MOUSE Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (Gene Name=Pik3cd)

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