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Structure of PDB 2wxl Chain A Binding Site BS01

Receptor Information
>2wxl Chain A (length=823) 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
LPEVAPVYFPALEKILELQLREILERELYEHEKDLVWKMRHEVQEHFPEA
LARLLLVTKWNKHEDVAQMLYLLCSWPELPVLSALELLDFSFPDCYVGSF
AIKSLRKLTDDELFQYLLQLVQVLKYESYLDCELTKFLLGRALANRKIGH
FLFWHLRSEMHVPSVALRFGLIMEAYCRGSTHHMKVLMKQGEALSKLKAL
NDFVKVSSQKTTKPQTKEMMHMCMRQETYMEALSHLQSPLDPSTLLEEVC
VEQCTFMDSKMKPLWIMYSSEEAGSAGNVGIIFKNGDDLRQDMLTLQMIQ
LMDVLWKQEGLDLRMTPYGCLPTGDRTGLIEVVLHSDTIANIQLNKSNMA
ATAAFNKDALLNWLKSKNPGEALDRAIEEFTLSCAGYCVATYVLGIGDRH
SDNIMIRESGQLFHIDFGHFLGNFRVPFILTYDFVHVIQQGKTNNSEKFE
RFRGYCERAYTILRRHGLLFLHLFALMRAAGLPELSCSKDIQYLKDSLAL
GKTEEEALKHFRVKFNEALRESW
Ligand information
Ligand IDZS4
InChIInChI=1S/C19H21F2N7O2/c20-15(21)16-22-13-3-1-2-4-14(13)28(16)19-24-17(26-5-9-29-10-6-26)23-18(25-19)27-7-11-30-12-8-27/h1-4,15H,5-12H2
InChIKeyHGVNLRPZOWWDKD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.352FC(F)c1nc2ccccc2n1c3nc(nc(n3)N4CCOCC4)N5CCOCC5
ACDLabs 10.04FC(F)c2nc1ccccc1n2c3nc(nc(n3)N4CCOCC4)N5CCOCC5
OpenEye OEToolkits 1.6.1c1ccc2c(c1)nc(n2c3nc(nc(n3)N4CCOCC4)N5CCOCC5)C(F)F
FormulaC19 H21 F2 N7 O2
Name2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-1H-benzimidazole
ChEMBLCHEMBL586702
DrugBankDB12904
ZINCZINC000001912926
PDB chain2wxl 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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PDB2wxl The P110D Structure: Mechanisms for Selectivity and Potency of New Pi(3)K Inhibitors
Resolution1.99 Å
Binding residue
(original residue number in PDB)		M752 I777 K779 D787 Y813 I825 E826 V828 T833 I910 D911
Binding residue
(residue number reindexed from 1)		M557 I582 K584 D592 Y618 I630 E631 V633 T638 I715 D716
Annotation score1
Binding affinityMOAD: ic50=4.6nM
PDBbind-CN: -logKd/Ki=8.34,IC50=4.6nM
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:2wxl, PDBe:2wxl, PDBj:2wxl
PDBsum2wxl
PubMed20081827
UniProtO35904|PK3CD_MOUSE Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (Gene Name=Pik3cd)

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