Structure of PDB 3sp5 Chain A Binding Site BS02

Receptor Information
>3sp5 Chain A (length=235) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AMGSMERASLIQKAKLAEQAERYEDMAAFMKGAVEKGEELSVEERNLLSV
AYKNVVGGQRAAWRVLSSIEQKSNEEGSEEKGPEVREYREKVETELQGVC
DTVLGLLDSHLIKEAGDAESRVFYLKMKGDYYRYLAEVATGDDKKRIIDS
ARSAYQEAMDISKKEMPPTHPIRLGLALNFSVFHYEIANSPEEAISLAKT
TFDEAMADLHTLSEDSYKDSTLIMQLLRDNLTLWT
Ligand information
Ligand IDCX7
InChIInChI=1S/C21H34O4/c1-12(2)14-6-8-20(4)10-16-15(7-9-21(16,24)11-25-5)13(3)18(22)19(23)17(14)20/h10,12-13,15,18-19,22-24H,6-9,11H2,1-5H3/b16-10+/t13-,15+,18-,19-,20-,21+/m1/s1
InChIKeyAKKFAKCBIIOLLX-LQQINCHMSA-N
SMILES
SoftwareSMILES
CACTVS 3.370COC[C@@]1(O)CC[C@H]\2[C@@H](C)[C@@H](O)[C@H](O)C3=C(CC[C@]3(C)\C=C1\2)C(C)C
OpenEye OEToolkits 1.7.2C[C@@H]1[C@@H]\2CC[C@@](/C2=C/[C@]3(CCC(=C3[C@H]([C@@H]1O)O)C(C)C)C)(COC)O
OpenEye OEToolkits 1.7.2CC1C2CCC(C2=CC3(CCC(=C3C(C1O)O)C(C)C)C)(COC)O
ACDLabs 12.01O(C)CC3(O)C2=CC1(C(=C(CC1)C(C)C)C(O)C(O)C(C2CC3)C)C
CACTVS 3.370COC[C]1(O)CC[CH]2[CH](C)[CH](O)[CH](O)C3=C(CC[C]3(C)C=C12)C(C)C
FormulaC21 H34 O4
NameCotylenol;
(1R,3aS,4R,5R,6R,9aR,10E)-1-(methoxymethyl)-4,9a-dimethyl-7-(propan-2-yl)-1,2,3,3a,4,5,6,8,9,9a-decahydrodicyclopenta[a ,d][8]annulene-1,5,6-triol
ChEMBL
DrugBank
ZINC
PDB chain3sp5 Chain A Residue 232 [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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PDB3sp5 A semisynthetic fusicoccane stabilizes a protein-protein interaction and enhances the expression of K+ channels at the cell surface.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		N42 F119 K122
Binding residue
(residue number reindexed from 1)		N46 F123 K126
Annotation score1
Enzymatic activity
Enzyme Commision number ?
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
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3sp5, PDBe:3sp5, PDBj:3sp5
PDBsum3sp5
PubMed23601647
UniProtP31947|1433S_HUMAN 14-3-3 protein sigma (Gene Name=SFN)

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