Structure of PDB 3sml Chain A Binding Site BS02

Receptor Information
>3sml 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]
GAMGSMERASLIQKAKLAEQAERYEDMAAFMKGAVEKGEELSNEERNLLS
VAYKNVVGGQRAAWRVLSSIEQKSNEEGSEEKGPEVREYREKVETELQGV
CDTVLGLLDSHLIKEAGDAESRVFYLKMKGDYYRYLAEVATGDDKKRIID
SARSAYQEAMDISKKEMPPTHPIRLGLALNFSVFHYEIANSPEEAISLAK
TTFDEAMADLHTLSEDSYKDSTLIMQLLRDNLTLWT
Ligand information
Ligand IDFW1
InChIInChI=1S/C23H36O6/c1-12(10-29-14(3)24)17-8-19(25)23(4)9-18-15(11-28-5)6-7-16(18)13(2)21(26)22(27)20(17)23/h9,12-13,15-16,19,21-22,25-27H,6-8,10-11H2,1-5H3/b18-9-/t12-,13-,15-,16+,19+,21-,22-,23+/m1/s1
InChIKeyJWXDGEQLSBXQMO-FXMNBVRKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2CC1C2CCC(C2=CC3(C(CC(=C3C(C1O)O)C(C)COC(=O)C)O)C)COC
CACTVS 3.370COC[CH]1CC[CH]2[CH](C)[CH](O)[CH](O)C3=C(C[CH](O)[C]3(C)C=C12)[CH](C)COC(C)=O
ACDLabs 12.01O=C(OCC(C2=C1C(O)C(O)C(C3C(=CC1(C)C(O)C2)C(CC3)COC)C)C)C
OpenEye OEToolkits 1.7.2C[C@@H]1[C@@H]\2CC[C@@H](/C2=C/[C@]3([C@H](CC(=C3[C@H]([C@@H]1O)O)[C@H](C)COC(=O)C)O)C)COC
CACTVS 3.370COC[C@H]1CC[C@H]\2[C@@H](C)[C@@H](O)[C@H](O)C3=C(C[C@H](O)[C@]3(C)\C=C1\2)[C@H](C)COC(C)=O
FormulaC23 H36 O6
NameFusicoccin A aglycone;
(2S)-2-[(1S,4R,5R,6R,6aS,9S,9aE,10aR)-1,4,5-trihydroxy-9-(methoxymethyl)-6,10a-dimethyl-1,2,4,5,6,6a,7,8,9,10a-decahydr odicyclopenta[a,d][8]annulen-3-yl]propyl acetate
ChEMBL
DrugBank
ZINC
PDB chain3sml 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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PDB3sml A semisynthetic fusicoccane stabilizes a protein-protein interaction and enhances the expression of K+ channels at the cell surface.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		N42 F119 K122
Binding residue
(residue number reindexed from 1)		N47 F124 K127
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
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3sml, PDBe:3sml, PDBj:3sml
PDBsum3sml
PubMed23601647
UniProtP31947|1433S_HUMAN 14-3-3 protein sigma (Gene Name=SFN)

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