Structure of PDB 1e90 Chain A Binding Site BS01

Receptor Information
>1e90 Chain A (length=844) Species: 9823 (Sus scrofa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ASEETLAFQRQLNALIGYDVTDVSNVHDDELEFTRRRLVTPRMAEVAGRD
PKLYAMHPWVTSKPLPEYLLKKITNNCVFIVIHRSTTSQTIKVSADDTPG
TILQSFFTKMNERDFVLRVCGRDEYLVGETPIKNFQWVRQCLKNGEEIHL
VLDTPPDPALDEVRKECDRKFRVKIRGIDIPVLPRTADLTVFVEANIQYG
QQVLCQRRTSPKPFTEEVLWNVWLEFSIKIKDLPKGALLNLQIYCQLLYY
VNLLLIDHRFLLRHGEYVLHMWQLSFNADKLTSATNPDKENSMSISILLD
HPIALPEMPNQLRKQLEAIIATDPLNPLTAEDKELLWHFRYESLKDPKAY
PKLFSSVKWGQQEIVAKTYQLLAKREVWDQSALDVGLTMQLLDCNFSDEN
VRAIAVQKLESLEDDDVLHYLLQLVQAVKFEPYHDSALARFLLKRGLRNK
RIGHFLFWFLRSEIAQSRHYQQRFAVILEAYLRGCGTAMLHDFTQQVQVI
DMLQKVTIDIKSLSAEKYDVSSQVISQLKQKLENLQNLNLPQSFRVPYDP
GLKAGALVIEKCKVMASKKKPLWLEFKCADPTALSNETIGIIFKHGDDLR
QDMLILQILRIMESIWETESLDLCLLPYGCISTGDKIGMIEIVKDATTIA
KIQQSTVGNTGAFKDEVLSHWLKEKCPIEEKFQAAVERFVYSCAGYCVAT
FVLGIGDRHNDNIMISETGNLFHIDFGHIKERVPFVLTPDFLFVMGTSGK
KTSLHFQKFQDVCVKAYLALRHHTNLLIILFSMMLMTGMPQLTSKEDIEY
IRDALTVGKSEEDAKKYFLDQIEVCRDKGWTVQFNWFLHLVLGI
Ligand information
Ligand IDMYC
InChIInChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H
InChIKeyIKMDFBPHZNJCSN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C1c3c(OC(=C1O)c2cc(O)c(O)c(O)c2)cc(O)cc3O
OpenEye OEToolkits 1.5.0c1c(cc(c(c1O)O)O)C2=C(C(=O)c3c(cc(cc3O2)O)O)O
CACTVS 3.341Oc1cc(O)c2C(=O)C(=C(Oc2c1)c3cc(O)c(O)c(O)c3)O
FormulaC15 H10 O8
Name3,5,7-TRIHYDROXY-2-(3,4,5-TRIHYDROXYPHENYL)-4H-CHROMEN-4-ONE;
2-(3,4,5-TRIHYDROXYPHENYL)-3,5,7-TRIHYDROXY-4H-1-BENZOPYRAN-4-ONE;
3,3',4',5,5',7-HEXAHYDROXYFLAVONE;
MYRICETIN;
CANNABISCETIN
ChEMBLCHEMBL164
DrugBankDB02375
ZINCZINC000003874317
PDB chain1e90 Chain A Residue 2095 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1e90 Structural Determinations of Phosphoinositide 3-Kinase Inhibition by Wortmannin, Ly294002, Quercetin, Myricetin and Staurosporine
Resolution2.7 Å
Binding residue
(original residue number in PDB)		K833 D841 Y867 I879 V882 M953 D964
Binding residue
(residue number reindexed from 1)		K594 D602 Y628 I640 V643 M714 D725
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
2.7.1.137: phosphatidylinositol 3-kinase.
2.7.1.153: phosphatidylinositol-4,5-bisphosphate 3-kinase.
2.7.1.154: phosphatidylinositol-4-phosphate 3-kinase.
Gene Ontology
Molecular Function
GO:0016301 kinase activity
Biological Process
GO:0046854 phosphatidylinositol phosphate biosynthetic process

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Molecular Function
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Biological Process
External links
PDB RCSB:1e90, PDBe:1e90, PDBj:1e90
PDBsum1e90
PubMed11090628
UniProtO02697|PK3CG_PIG Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (Gene Name=PIK3CG)

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