Structure of PDB 2wxo Chain A Binding Site BS01

Receptor Information
>2wxo 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 IDZZP
InChIInChI=1S/C22H19FN4O4S/c1-30-16-11-15(12-17(13-16)31-2)24-21-22(26-20-6-4-3-5-19(20)25-21)27-32(28,29)18-9-7-14(23)8-10-18/h3-11,13H,12H2,1-2H3,(H,26,27)/b24-15+
InChIKeyWCHXKEIXBGDHMP-BUVRLJJBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.6.1COC1=CC(=CC(=Nc2c(nc3ccccc3n2)NS(=O)(=O)c4ccc(cc4)F)C1)OC
CACTVS 3.352COC1=CC(=CC(C1)=Nc2nc3ccccc3nc2N[S](=O)(=O)c4ccc(F)cc4)OC
ACDLabs 10.04Fc1ccc(cc1)S(=O)(=O)Nc3nc4ccccc4nc3\N=C2/C=C(OC)C=C(OC)C2
OpenEye OEToolkits 1.6.1COC1=CC(=C/C(=N\c2c(nc3ccccc3n2)NS(=O)(=O)c4ccc(cc4)F)/C1)OC
FormulaC22 H19 F N4 O4 S
NameN-(3-{[(1Z)-3,5-DIMETHOXYCYCLOHEXA-2,4-DIEN-1-YLIDENE]AMINO}QUINOXALIN-2-YL)-4-FLUOROBENZENESULFONAMIDE
ChEMBL
DrugBank
ZINCZINC000103563001
PDB chain2wxo 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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PDB2wxo The P110D Structure: Mechanisms for Selectivity and Potency of New Pi(3)K Inhibitors
Resolution2.49 Å
Binding residue
(original residue number in PDB)		M752 S754 W760 I777 K779 Y813 E826 V828 M900 I910 D911
Binding residue
(residue number reindexed from 1)		M556 S558 W564 I581 K583 Y617 E630 V632 M704 I714 D715
Annotation score1
Binding affinityMOAD: ic50=90nM
PDBbind-CN: -logKd/Ki=7.05,IC50=90nM
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:2wxo, PDBe:2wxo, PDBj:2wxo
PDBsum2wxo
PubMed20081827
UniProtO35904|PK3CD_MOUSE Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (Gene Name=Pik3cd)

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