Structure of PDB 3e6y Chain A Binding Site BS02

Receptor Information
>3e6y Chain A (length=234) 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
FDEAIAELDTLGEESYKDSTLIMQLLRDNLTLWT
Ligand information
Ligand IDCW1
InChIInChI=1S/C34H52O12/c1-18(2)20-8-10-31(4)14-22-21(9-11-33(22,38)16-40-7)19(3)25(36)27(24(20)31)43-29-26(37)28-34(23(42-29)15-39-6)45-30(44-28)32(5,46-34)12-13-41-17-35/h14,17-19,21,23,25-30,36-38H,8-13,15-16H2,1-7H3/b22-14+/t19-,21+,23+,25-,26-,27-,28-,29-,30+,31-,32+,33+,34-/m1/s1
InChIKeyCNGPQGIMXIOGEW-PHTTWUKLSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[C@@H]1[C@@H]\2CC[C@@](/C2=C/[C@]3(CCC(=C3[C@H]([C@@H]1O)O[C@@H]4[C@@H]([C@@H]5[C@]6([C@@H](O4)COC)O[C@H](O5)C(O6)(C)CCOC=O)O)C(C)C)C)(COC)O
CACTVS 3.341COC[CH]1O[CH](O[CH]2[CH](O)[CH](C)[CH]3CC[C](O)(COC)C3=C[C]4(C)CCC(=C24)C(C)C)[CH](O)[CH]5O[CH]6O[C]15O[C]6(C)CCOC=O
CACTVS 3.341COC[C@@H]1O[C@H](O[C@H]2[C@H](O)[C@H](C)[C@@H]3CC[C@](O)(COC)/C3=C/[C@@]4(C)CCC(=C24)C(C)C)[C@H](O)[C@H]5O[C@H]6O[C@@]15O[C@@]6(C)CCOC=O
OpenEye OEToolkits 1.5.0CC1C2CCC(C2=CC3(CCC(=C3C(C1O)OC4C(C5C6(C(O4)COC)OC(O5)C(O6)(C)CCOC=O)O)C(C)C)C)(COC)O
ACDLabs 10.04O=COCCC6(OC54OC6OC5C(O)C(OC3C1=C(C(C)C)CCC1(C=C2C(O)(COC)CCC2C(C)C3O)C)OC4COC)C
FormulaC34 H52 O12
NameCotylenin A
ChEMBL
DrugBank
ZINC
PDB chain3e6y Chain A Residue 261 [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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PDB3e6y A structural rationale for selective stabilization of anti-tumor interactions of 14-3-3 proteins by cotylenin A
Resolution2.5 Å
Binding residue
(original residue number in PDB)		N49 F126 K129 P174 D222
Binding residue
(residue number reindexed from 1)		N45 F122 K125 P170 D218
Annotation score1
Binding affinityMOAD: Kd=2.5uM
PDBbind-CN: -logKd/Ki=5.60,Kd=2.5uM
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:3e6y, PDBe:3e6y, PDBj:3e6y
PDBsum3e6y
PubMed19244612
UniProtP93343|1433C_TOBAC 14-3-3-like protein C

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