Structure of PDB 1e7u Chain A Binding Site BS01

Receptor Information
>1e7u Chain A (length=872) Species: 9823 (Sus scrofa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ASEETLAFQRQLNALIGYDVTDVSNVHDDELEFTRRRLVTPRMAEVAGRD
PKLYAMHPWVTSKPLPEYLLKKITNNCVFIVIHRSTTSQTIKVSADDTPG
TILQSFFTKMAKNERDFVLRVCGRDEYLVGETPIKNFQWVRQCLKNGEEI
HLVLDTPPDPALDEVRKETVSLWDCDRKFRVKIRGIDIPVLPRTADLTVF
VEANIQYGQQVLCQRRTSPKPFTEEVLWNVWLEFSIKIKDLPKGALLNLQ
IYCGAKQLLYYVNLLLIDHRFLLRHGEYVLHMWQLSGKGFNADKLTSATN
PDKENSMSISILLDNYCHPIALPKHRPTDRVRAEMPNQLRKQLEAIIATD
PLNPLTAEDKELLWHFRYESLKDPKAYPKLFSSVKWGQQEIVAKTYQLLA
KREVWDQSALDVGLTMQLLDCNFSDENVRAIAVQKLESLEDDDVLHYLLQ
LVQAVKFEPYHDSALARFLLKRGLRNKRIGHFLFWFLRSEIAQSRHYQQR
FAVILEAYLRGCGTAMLHDFTQQVQVIDMLQKVTIDIKSLSAEKYDVSSQ
VISQLKQKLENLQNLNLPQSFRVPYDPGLKAGALVIEKCKVMASKKKPLW
LEFKCADPTALSNETIGIIFKHGDDLRQDMLILQILRIMESIWETESLDL
CLLPYGCISTGDKIGMIEIVKDATTIAKIQQSTVGNTGAFKDEVLSHWLK
EKCPIEEKFQAAVERFVYSCAGYCVATFVLGIGDRHNDNIMISETGNLFH
IDFGHINKERVPFVLTPDFLFVMGTSGKKTSLHFQKFQDVCVKAYLALRH
HTNLLIILFSMMLMTGMPQLTSKEDIEYIRDALTVGKSEEDAKKYFLDQI
EVCRDKGWTVQFNWFLHLVLGI
Ligand information
Ligand IDKWT
InChIInChI=1S/C23H24O8/c1-10(24)30-13-7-22(2)12(5-6-14(22)25)16-18(13)23(3)15(9-28-4)31-21(27)11-8-29-20(17(11)23)19(16)26/h8,12-13,15H,5-7,9H2,1-4H3/t12-,13+,15+,22-,23-/m0/s1
InChIKeyQDLHCMPXEPAAMD-QAIWCSMKSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C3c2occ1C(=O)OC(C(c12)(C5=C3C4C(C(=O)CC4)(C)CC5OC(=O)C)C)COC
CACTVS 3.341COC[CH]1OC(=O)c2coc3C(=O)C4=C([CH](C[C]5(C)[CH]4CCC5=O)OC(C)=O)[C]1(C)c23
OpenEye OEToolkits 1.5.0CC(=O)O[C@@H]1C[C@]2([C@@H](CCC2=O)C3=C1[C@@]4(c5c(coc5C3=O)C(=O)O[C@@H]4COC)C)C
CACTVS 3.341COC[C@H]1OC(=O)c2coc3C(=O)C4=C([C@@H](C[C@@]5(C)[C@H]4CCC5=O)OC(C)=O)[C@]1(C)c23
OpenEye OEToolkits 1.5.0CC(=O)OC1CC2(C(CCC2=O)C3=C1C4(c5c(coc5C3=O)C(=O)OC4COC)C)C
FormulaC23 H24 O8
Name(1S,6BR,9AS,11R,11BR)-9A,11B-DIMETHYL-1-[(METHYLOXY)METHYL]-3,6,9-TRIOXO-1,6,6B,7,8,9,9A,10,11,11B-DECAHYDRO-3H-FURO[4, 3,2-DE]INDENO[4,5-H][2]BENZOPYRAN-11-YL ACETATE;
[1S-(1A,6BA,9AB,11A,11BB)]-11-(ACETYLOXY)-1,6B,7,8,9A,10,11,11B-OCTAHYDRO-1-(METHOXYMETHLY) -9A,11B-DIMETHYL-3H-FURO[4,3,2-DE]INDENL[4,5-H]-2-BENZOPYRAN-3,6,9,TRIONE;
WORTMANNIN
ChEMBLCHEMBL428496
DrugBankDB08059
ZINCZINC000001619592
PDB chain1e7u Chain A Residue 1833 [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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PDB1e7u Structural Determinations of Phosphoinositide 3-Kinase Inhibition by Wortmannin, Ly294002, Quercetin, Myricetin and Staurosporine
Resolution2.0 Å
Binding residue
(original residue number in PDB)		M804 S806 P810 W812 I831 K833 Y867 I879 E880 V882 M953 I963 D964
Binding residue
(residue number reindexed from 1)		M592 S594 P598 W600 I619 K621 Y655 I667 E668 V670 M741 I751 D752
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1e7u, PDBe:1e7u, PDBj:1e7u
PDBsum1e7u
PubMed11090628
UniProtO02697|PK3CG_PIG Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (Gene Name=PIK3CG)

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