Structure of PDB 6fau Chain A Binding Site BS02

Receptor Information
>6fau Chain A (length=229) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GAMGSMERASLIQKAKLAEQAERYEDMAAFMKGAVEKGEELSCEERNLLS
VAYKNVVGGQRAAWRVLSSIEQKSNGPEVREYREKVETELQGVCDTVLGL
LDSHLIKEAGDAESRVFYLKMKGDYYRYLAEVATGDDKKRIIDSARSAYQ
EAMDISKKEMPPTNPIRLGLALNFSVFHYEIANSPEEAISLAKTTFDEAM
ADLHTLSEDSYKDSTLIMQLLRDNLTLWT
Ligand information
Ligand IDD3W
InChIInChI=1S/C18H21NO/c1-20-17-12-6-5-10-15(17)18(16-11-7-13-19-16)14-8-3-2-4-9-14/h2-6,8-10,12,16,18-19H,7,11,13H2,1H3/t16-,18-/m1/s1
InChIKeyXSMYZJLQYZPORS-SJLPKXTDSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6COc1ccccc1[C@@H](c2ccccc2)[C@H]3CCCN3
CACTVS 3.385COc1ccccc1[C@H]([C@H]2CCCN2)c3ccccc3
OpenEye OEToolkits 2.0.6COc1ccccc1C(c2ccccc2)C3CCCN3
CACTVS 3.385COc1ccccc1[CH]([CH]2CCCN2)c3ccccc3
FormulaC18 H21 N O
Name(2~{R})-2-[(~{R})-(2-methoxyphenyl)-phenyl-methyl]pyrrolidine
ChEMBL
DrugBank
ZINC
PDB chain6fau Chain B Residue 101 [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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PDB6fau Inhibition of 14-3-3/Tau by Hybrid Small-Molecule Peptides Operating via Two Different Binding Modes.
Resolution1.25 Å
Binding residue
(original residue number in PDB)		N42 S45 V46 F119
Binding residue
(residue number reindexed from 1)		N47 S50 V51 F117
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.44,Kd=3.6uM
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
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Cellular Component
External links
PDB RCSB:6fau, PDBe:6fau, PDBj:6fau
PDBsum6fau
PubMed29722962
UniProtP31947|1433S_HUMAN 14-3-3 protein sigma (Gene Name=SFN)

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