Structure of PDB 2wxh Chain A Binding Site BS01

Receptor Information
>2wxh 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 IDZZO
InChIInChI=1S/C28H22FN7O2/c1-15-6-3-4-9-20(15)36-22(33-19-8-5-7-16(2)23(19)28(36)38)13-35-27-24(26(30)31-14-32-27)25(34-35)17-10-11-21(37)18(29)12-17/h3-12,14,37H,13H2,1-2H3,(H2,30,31,32)
InChIKeyTYLTZPAGUBOPCU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.6.1Cc1ccccc1N2C(=Nc3cccc(c3C2=O)C)Cn4c5c(c(n4)c6ccc(c(c6)F)O)c(ncn5)N
CACTVS 3.352Cc1ccccc1N2C(=Nc3cccc(C)c3C2=O)Cn4nc(c5ccc(O)c(F)c5)c6c(N)ncnc46
ACDLabs 10.04Fc6c(O)ccc(c2nn(c1ncnc(c12)N)CC4=Nc5cccc(c5C(=O)N4c3ccccc3C)C)c6
FormulaC28 H22 F N7 O2
Name2-{[4-amino-3-(3-fluoro-4-hydroxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]methyl}-5-methyl-3-(2-methylphenyl)quinazolin-4(3H)-one
ChEMBLCHEMBL1213085
DrugBank
ZINCZINC000051768788
PDB chain2wxh 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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PDB2wxh 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 W760 I777 K779 D787 Y813 I825 V828 D832 T833 M900 I910 D911
Binding residue
(residue number reindexed from 1)		F555 M556 P562 W564 I581 K583 D591 Y617 I629 V632 D636 T637 M704 I714 D715
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.05,IC50=9nM
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:2wxh, PDBe:2wxh, PDBj:2wxh
PDBsum2wxh
PubMed20081827
UniProtO35904|PK3CD_MOUSE Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (Gene Name=Pik3cd)

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