Structure of PDB 7or8 Chain A Binding Site BS02

Receptor Information
>7or8 Chain A (length=230) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GAMGSMERASLIQKAKLAEQAERYEDMAAFMKGAVEKGEELSCEERNLLS
VAYKNVVGGQRAAWRVLSSIEQKSNKGPEVREYREKVETELQGVCDTVLG
LLDSHLIKEAGDAESRVFYLKMKGDYYRYLAEVATGDDKKRIIDSARSAY
QEAMDISKKEMPPTNPIRLGLALNFSVFHYEIANSPEEAISLAKTTFDEA
MADLHTLSEDSYKDSTLIMQLLRDNLTLWT
Ligand information
Ligand ID0AW
InChIInChI=1S/C21H19N3O2S/c22-20(23)18-11-16(13-4-2-1-3-5-13)19(27-18)12-24-21(25)15-6-7-17-14(10-15)8-9-26-17/h1-7,10-11H,8-9,12H2,(H3,22,23)(H,24,25)
InChIKeyOKYRJCCVSZQTDE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2cc(sc2CNC(=O)c3ccc4c(c3)CCO4)C(=N)N
OpenEye OEToolkits 2.0.7[H]/N=C(/c1cc(c(s1)CNC(=O)c2ccc3c(c2)CCO3)c4ccccc4)\N
CACTVS 3.385NC(=N)c1sc(CNC(=O)c2ccc3OCCc3c2)c(c1)c4ccccc4
FormulaC21 H19 N3 O2 S
Name~{N}-[(5-carbamimidoyl-3-phenyl-thiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran-5-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain7or8 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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PDB7or8 A crystallography-based study of fragment extensions into the 14-3-3 binding groove
Resolution1.8 Å
Binding residue
(original residue number in PDB)		E14 E39 N42 L218
Binding residue
(residue number reindexed from 1)		E19 E44 N47 L217
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:7or8, PDBe:7or8, PDBj:7or8
PDBsum7or8
PubMed
UniProtP31947|1433S_HUMAN 14-3-3 protein sigma (Gene Name=SFN)

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