Structure of PDB 1o9e Chain A Binding Site BS01

Receptor Information
>1o9e Chain A (length=231) Species: 4097 (Nicotiana tabacum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PTAREENVYMAKLAEQAERYEEMVEFMEKVSNSLGSEELTVEERNLLSVA
YKNVIGARRASWRIISSIEQKEESRGNEEHVNSIREYRSKIENELSKICD
GILKLLDAKLIPSAASGDSKVFYLKMKGDYHRYLAEFKTGAERKEAAEST
LTAYKAAQDIATTELAPTHPIRLGLALNFSVFYYEILNSPDRACNLAKQA
FDEAIAELDTLYKDSTLIMQLLRDNLTLWTS
Ligand information
Ligand IDFSC
InChIInChI=1S/C36H56O12/c1-10-35(6,7)45-17-26-30(41)33(46-21(5)38)31(42)34(47-26)48-32-28-24(18(2)15-44-20(4)37)13-27(39)36(28,8)14-25-22(16-43-9)11-12-23(25)19(3)29(32)40/h10,14,18-19,22-23,26-27,29-34,39-42H,1,11-13,15-17H2,2-9H3/b25-14-/t18-,19-,22-,23+,26-,27+,29-,30-,31-,32-,33+,34-,36+/m1/s1
InChIKeyKXTYBXCEQOANSX-WYKQKOHHSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COC[CH]1CC[CH]2[CH](C)[CH](O)[CH](O[CH]3O[CH](COC(C)(C)C=C)[CH](O)[CH](OC(C)=O)[CH]3O)C4=C(C[CH](O)[C]4(C)C=C12)[CH](C)COC(C)=O
CACTVS 3.385COC[C@H]/1CC[C@H]2[C@@H](C)[C@@H](O)[C@H](O[C@H]3O[C@H](COC(C)(C)C=C)[C@@H](O)[C@H](OC(C)=O)[C@H]3O)C4=C(C[C@H](O)[C@]4(C)\C=C/12)[C@H](C)COC(C)=O
OpenEye OEToolkits 1.7.5C[C@@H]1[C@@H]\2CC[C@@H](/C2=C/[C@]3([C@H](CC(=C3[C@H]([C@@H]1O)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(C)(C)C=C)O)OC(=O)C)O)[C@H](C)COC(=O)C)O)C)COC
OpenEye OEToolkits 1.7.5CC1C2CCC(C2=CC3(C(CC(=C3C(C1O)OC4C(C(C(C(O4)COC(C)(C)C=C)O)OC(=O)C)O)C(C)COC(=O)C)O)C)COC
ACDLabs 10.04O=C(OCC(C3=C2C(OC1OC(C(O)C(OC(=O)C)C1O)COC(\C=C)(C)C)C(O)C(C)C4C(=CC2(C)C(O)C3)C(COC)CC4)C)C
FormulaC36 H56 O12
NameFUSICOCCIN
ChEMBLCHEMBL4244843
DrugBankDB01780
ZINC
PDB chain1o9e Chain A Residue 1241 [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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PDB1o9e Structural View of a Fungal Toxin Acting on a 14-3-3 Regulatory Complex
Resolution2.6 Å
Binding residue
(original residue number in PDB)		N49 V53 F126 K129 P174 I175 K221 D222
Binding residue
(residue number reindexed from 1)		N45 V49 F122 K125 P170 I171 K213 D214
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.18,Kd=66uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0007165 signal transduction
GO:0008104 protein localization
Cellular Component
GO:0005737 cytoplasm

View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:1o9e, PDBe:1o9e, PDBj:1o9e
PDBsum1o9e
PubMed12606564
UniProtP93343|1433C_TOBAC 14-3-3-like protein C

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