Structure of PDB 8c0l Chain A Binding Site BS02

Receptor Information
>8c0l Chain A (length=236) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GAMGSMERASLIQKAKLAEQAERYEDMAAFMKGAVEKGEELSCEERNLLS
VAYKNVVGGQRAAWRVLSSIEQKSNEEGSEEKGPEVREYREKVETELQGV
CDTVLGLLDSHLIKEAGDAESRVFYLKMKGDYYRYLAEVATGDDKKRIID
SARSAYQEAMDISKKEMPPTNPIRLGLALNFSVFHYEIANSPEEAISLAK
TTFDEAMADLHTLSEDSYKDSTLIMQLLRDNLTLWT
Ligand information
Ligand IDFC7
InChIInChI=1S/C32H50O9/c1-15(2)22-19-10-11-37-29(19)32(6)12-20-17(13-36-7)8-9-18(20)16(3)24(33)28(23(22)32)40-30-26(35)25(34)27-21(39-30)14-38-31(4,5)41-27/h12,15-19,21,24-30,33-35H,8-11,13-14H2,1-7H3/b20-12-/t16-,17-,18+,19+,21-,24-,25-,26-,27-,28-,29+,30-,32-/m1/s1
InChIKeyVVWLHUXTBJWIOB-YGTMNZBKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2CC1C2CCC(C2=CC3(C4C(CCO4)C(=C3C(C1O)OC5C(C(C6C(O5)COC(O6)(C)C)O)O)C(C)C)C)COC
ACDLabs 12.01O5C(OC4C2=C(C(C)C)C1CCOC1C2(C=C3C(COC)CCC3C(C)C4O)C)C(O)C(O)C6OC(OCC56)(C)C
CACTVS 3.370COC[CH]1CC[CH]2[CH](C)[CH](O)[CH](O[CH]3O[CH]4COC(C)(C)O[CH]4[CH](O)[CH]3O)C5=C(C(C)C)[CH]6CCO[CH]6[C]5(C)C=C12
OpenEye OEToolkits 1.7.2C[C@@H]1[C@@H]2CC[C@@H](C2=C[C@]3([C@@H]4[C@@H](CCO4)C(=C3[C@H]([C@@H]1O)O[C@@H]5[C@@H]([C@H]([C@H]6[C@H](O5)COC(O6)(C)C)O)O)C(C)C)C)COC
CACTVS 3.370COC[C@H]1CC[C@H]\2[C@@H](C)[C@@H](O)[C@H](O[C@H]3O[C@@H]4COC(C)(C)O[C@H]4[C@H](O)[C@H]3O)C5=C(C(C)C)[C@@H]6CCO[C@@H]6[C@]5(C)\C=C1\2
FormulaC32 H50 O9
NameFusicoccin A-THF;
(1S,3aS,4R,5R,6R,7aS,10aS,10bR)-5-hydroxy-1-(methoxymethyl)-4,10b-dimethyl-7-(propan-2-yl)-1,2,3,3a,4,5,6,7a,8,9,10a,10b-dodecahydrocyclopenta[4',5']cycloocta[1',2':4,5]cyclopenta[1,2-b]furan-6-yl 4,6-O-(1-methylethylidene)-alpha-D-glucopyranoside
ChEMBLCHEMBL3814342
DrugBank
ZINC
PDB chain8c0l Chain A Residue 301 [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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PDB8c0l Stabilization of the Estrogen receptor alpha - 14-3-3 interaction as a potential intervention strategy for endocrine resistance in breast cancer
Resolution1.6 Å
Binding residue
(original residue number in PDB)		N42 F119 K122
Binding residue
(residue number reindexed from 1)		N47 F124 K127
Annotation score1
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0008426 protein kinase C inhibitor activity
GO:0019901 protein kinase binding
GO:0042802 identical protein binding
GO:0045296 cadherin binding
GO:0050815 phosphoserine residue binding
GO:0051219 phosphoprotein binding
GO:0140311 protein sequestering activity
Biological Process
GO:0000122 negative regulation of transcription by RNA polymerase II
GO:0001836 release of cytochrome c from mitochondria
GO:0003334 keratinocyte development
GO:0006469 negative regulation of protein kinase activity
GO:0006611 protein export from nucleus
GO:0007165 signal transduction
GO:0008104 protein localization
GO:0008630 intrinsic apoptotic signaling pathway in response to DNA damage
GO:0010482 regulation of epidermal cell division
GO:0010839 negative regulation of keratinocyte proliferation
GO:0022407 regulation of cell-cell adhesion
GO:0030216 keratinocyte differentiation
GO:0030307 positive regulation of cell growth
GO:0031424 keratinization
GO:0032880 regulation of protein localization
GO:0043588 skin development
GO:0043616 keratinocyte proliferation
GO:0045606 positive regulation of epidermal cell differentiation
GO:0045785 positive regulation of cell adhesion
GO:0045824 negative regulation of innate immune response
GO:0046827 positive regulation of protein export from nucleus
GO:0051726 regulation of cell cycle
GO:0061436 establishment of skin barrier
GO:0072089 stem cell proliferation
GO:0141156 cAMP/PKA signal transduction
GO:1903077 negative regulation of protein localization to plasma membrane
GO:1903829 positive regulation of protein localization
GO:2000647 negative regulation of stem cell proliferation
Cellular Component
GO:0005576 extracellular region
GO:0005615 extracellular space
GO:0005634 nucleus
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0070062 extracellular exosome

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8c0l, PDBe:8c0l, PDBj:8c0l
PDBsum8c0l
PubMed
UniProtP31947|1433S_HUMAN 14-3-3 protein sigma (Gene Name=SFN)

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