Structure of PDB 8bye Chain A Binding Site BS02

Receptor Information
>8bye 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 IDRY0
InChIInChI=1S/C22H20ClN3O2S/c23-16-5-7-18(8-6-16)28-22(9-2-10-22)21(27)26-17-4-1-3-14(11-17)15-12-19(20(24)25)29-13-15/h1,3-8,11-13H,2,9-10H2,(H3,24,25)(H,26,27)
InChIKeyRSYXQFCNAHJFNA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0[H]/N=C(\c1cc(cs1)c2cccc(c2)NC(=O)C3(CCC3)Oc4ccc(cc4)Cl)/N
OpenEye OEToolkits 3.1.0.0c1cc(cc(c1)NC(=O)C2(CCC2)Oc3ccc(cc3)Cl)c4cc(sc4)C(=N)N
CACTVS 3.385NC(=N)c1scc(c1)c2cccc(NC(=O)C3(CCC3)Oc4ccc(Cl)cc4)c2
FormulaC22 H20 Cl N3 O2 S
Name~{N}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-1-(4-chloranylphenoxy)cyclobutane-1-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain8bye Chain A Residue 401 [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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PDB8bye From Tethered to Freestanding Stabilizers of 14-3-3 Protein-Protein Interactions through Fragment Linking.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		E14 N42 K122 P167
Binding residue
(residue number reindexed from 1)		E19 N47 K127 P172
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
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Cellular Component
External links
PDB RCSB:8bye, PDBe:8bye, PDBj:8bye
PDBsum8bye
PubMed37455289
UniProtP31947|1433S_HUMAN 14-3-3 protein sigma (Gene Name=SFN)

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