Structure of PDB 2x6i Chain A Binding Site BS01

Receptor Information
>2x6i Chain A (length=546) Species: 7227 (Drosophila melanogaster) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ASIRDQLHTIVYRYPPTYVLSSEEQDLVWKFRFYLSSHKKALTKFLKCIN
WKLEDEVTQALWMLANWAPMDVEDALELLSPTFTHPQVRKYAVSRLAQAP
DEDLLLYLLQLVQALKYEDPRHIVHLHGCIFPANLCTFLIQRACTNATLA
NYFYWYLSIEVEERKQDERAHDMYAMVLKMFLKVLENGNFNLRGIFYNLR
KQRRFIDELVKLVKLVAKEPGNRNKKTEKFQKLLAEQDMFKVNFTNFEPI
PFPLDPEIYITKIVPMRTSLFKSALMPAKLTFVTSIAHHEYAAIFKHGDD
LRQDQLILQMITLMDKLLRRENLDLKLTPYKVLATSSKHGFLQYVDSCTV
AEVLAREGNIHNFFRKHHPCDNGPYGISAEVMDTYIKSCAGYCVITYLLG
VGDRHLDNLLLTTNGKLFHIDFGYILGRDPKPMPPPMKLSKEMVEAMGGI
SSEHHHEFRKQCYTAYLHLRRHANVMLNLFSLMVDATVPDIALEPDKAVK
KVEENLQLGLTDEEAVQHLQSLLDVSITAVMPALVEQIHRFTQYWR
Ligand information
Ligand ID090
InChIInChI=1S/C18H15N5O3/c1-25-13-6-5-12-14(15(13)26-2)21-18(23-9-8-20-16(12)23)22-17(24)11-4-3-7-19-10-11/h3-10H,1-2H3,(H,20,21,22,24)/p+1
InChIKeyGLZPAFCYKOIQQZ-UHFFFAOYSA-O
SMILES
SoftwareSMILES
CACTVS 3.341COc1ccc2c3[nH]cc[n+]3c(NC(=O)c4cccnc4)nc2c1OC
OpenEye OEToolkits 1.5.0COc1ccc2c(c1OC)nc([n+]3c2[nH]cc3)NC(=O)c4cccnc4
ACDLabs 10.04O=C(c1cccnc1)Nc3nc2c(OC)c(OC)ccc2c4[n+]3ccn4
FormulaC18 H16 N5 O3
NameN-(2,3-DIHYDRO-7,8-DIMETHOXYIMIDAZO[1,2-C] QUINAZOLIN-5-YL)NICOTINAMIDE;
N-(7,8-DIMETHOXY-1,8-DIHYDROIMIDAZO[1,2-C]QUINAZOLIN-5-YL)NICOTINAMIDE;
PIK-90
ChEMBL
DrugBank
ZINCZINC000016052697
PDB chain2x6i Chain A Residue 1949 [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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PDB2x6i Shaping Development of Autophagy Inhibitors with the Structure of the Lipid Kinase Vps34.
Resolution3.4 Å
Binding residue
(original residue number in PDB)		K674 I696 K698 D706 Y732 Y746 V747 S749 L812 I822 D823
Binding residue
(residue number reindexed from 1)		K272 I294 K296 D304 Y330 Y344 V345 S347 L410 I420 D421
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.08,IC50=830nM
Enzymatic activity
Enzyme Commision number 2.7.1.137: phosphatidylinositol 3-kinase.
Gene Ontology
Molecular Function
GO:0016301 kinase activity
GO:0016303 1-phosphatidylinositol-3-kinase activity
Biological Process
GO:0046854 phosphatidylinositol phosphate biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2x6i, PDBe:2x6i, PDBj:2x6i
PDBsum2x6i
PubMed20339072
UniProtQ9W1M7

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