Structure of PDB 6rkk Chain A Binding Site BS02

Receptor Information
>6rkk Chain A (length=235) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GAMGSMERASLIQKAKLAEQAERYEDMAAFMKGAVEKGEELSCEERNLLS
VAYKNVVGGQRAAWRVLSSIEQKSNEEGSEEKGPEVREYREKVETELQGV
CDTVLGLLDSHLIKEAGDAESRVFYLKMKGDYYRYLAEVATGDKKRIIDS
ARSAYQEAMDISKKEMPPTNPIRLGLALNFSVFHYEIANSPEEAISLAKT
TFDEAMADLHTLSEDSYKDSTLIMQLLRDNLTLWT
Ligand information
Ligand IDK6W
InChIInChI=1S/C18H16N2S/c19-18(20)17-12-15(14-9-5-2-6-10-14)16(21-17)11-13-7-3-1-4-8-13/h1-10,12H,11H2,(H3,19,20)
InChIKeyNINSVBHVKFSPEZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7[H]/N=C(/c1cc(c(s1)Cc2ccccc2)c3ccccc3)\N
CACTVS 3.385NC(=N)c1sc(Cc2ccccc2)c(c1)c3ccccc3
OpenEye OEToolkits 2.0.7c1ccc(cc1)Cc2c(cc(s2)C(=N)N)c3ccccc3
FormulaC18 H16 N2 S
Name4-phenyl-5-(phenylmethyl)thiophene-2-carboximidamide
ChEMBL
DrugBank
ZINC
PDB chain6rkk Chain A Residue 305 [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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PDB6rkk Fragment-based Differential Targeting of PPI Stabilizer Interfaces.
Resolution1.88 Å
Binding residue
(original residue number in PDB)		E14 E39 N42
Binding residue
(residue number reindexed from 1)		E19 E44 N47
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:6rkk, PDBe:6rkk, PDBj:6rkk
PDBsum6rkk
PubMed32501690
UniProtP31947|1433S_HUMAN 14-3-3 protein sigma (Gene Name=SFN)

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