Structure of PDB 8byc Chain A Binding Site BS02

Receptor Information
>8byc 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 IDS7R
InChIInChI=1S/C23H24ClN5OS/c24-17-4-6-18(7-5-17)29-23(8-10-27-11-9-23)22(30)28-19-3-1-2-15(12-19)16-13-20(21(25)26)31-14-16/h1-7,12-14,27,29H,8-11H2,(H3,25,26)(H,28,30)
InChIKeyNWVQLOGJVFRATP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(cc(c1)NC(=O)C2(CCNCC2)Nc3ccc(cc3)Cl)c4cc(sc4)C(=N)N
OpenEye OEToolkits 2.0.7[H]/N=C(\c1cc(cs1)c2cccc(c2)NC(=O)C3(CCNCC3)Nc4ccc(cc4)Cl)/N
CACTVS 3.385NC(=N)c1scc(c1)c2cccc(NC(=O)C3(CCNCC3)Nc4ccc(Cl)cc4)c2
FormulaC23 H24 Cl N5 O S
Name~{N}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-4-[(4-chlorophenyl)amino]piperidine-4-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain8byc Chain A Residue 304 [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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PDB8byc 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
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Biological Process
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Cellular Component
External links
PDB RCSB:8byc, PDBe:8byc, PDBj:8byc
PDBsum8byc
PubMed37455289
UniProtP31947|1433S_HUMAN 14-3-3 protein sigma (Gene Name=SFN)

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