Structure of PDB 2x6i Chain B Binding Site BS01

Receptor Information
>2x6i Chain B (length=544) Species: 7227 (Drosophila melanogaster) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SIRDQLHTIVYRYPPTYVLSSEEQDLVWKFRFYLSSHKKALTKFLKCINW
KLEDEVTQALWMLANWAPMDVEDALELLSPTFTHPQVRKYAVSRLAQAPD
EDLLLYLLQLVQALKYEDPRHIVHLHGCIFANLCTFLIQRACTNATLANY
FYWYLSIEVERKQDERAHDMYAMVLKMFLKVLENGNFNLRGIFYNLRKQR
RFIDELVKLVKLVAKEPGNRNKKTEKFQKLLAEQDMFKVNFTNFEPIPFP
LDPEIYITKIVPMRTSLFKSALMPAKLTFVTSIAHHEYAAIFKHGDDLRQ
DQLILQMITLMDKLLRRENLDLKLTPYKVLATSSKHGFLQYVDSCTVAEV
LAREGNIHNFFRKHHPCDNGPYGISAEVMDTYIKSCAGYCVITYLLGVGD
RHLDNLLLTTNGKLFHIDFGYILGRDPKPMPPPMKLSKEMVEAMGGISSE
HHHEFRKQCYTAYLHLRRHANVMLNLFSLMVDATVPDIALEPDKAVKKVE
ENLQLGLTDEEAVQHLQSLLDVSITAVMPALVEQIHRFTQYWRK
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 B Residue 1950 [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)		I696 K698 D706 Y732 L744 V747 S749 E754 I822 D823
Binding residue
(residue number reindexed from 1)		I291 K293 D301 Y327 L339 V342 S344 E349 I417 D418
Annotation score1
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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