Structure of PDB 6rl6 Chain A Binding Site BS02

Receptor Information
>6rl6 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]
AMGSMERASLIQKAKLAEQAERYEDMAAFMKGAVEKGEELSCEERNLLSV
AYKNVVGGQRAAWRVLSSIEQKSNEGPEVREYREKVETELQGVCDTVLGL
LDSHLIKEAGDAESRVFYLKMKGDYYRYLAEVATGDDKKRIIDSARSAYQ
EAMDISKKEMPPTNPIRLGLALNFSVFHYEIANSPEEAISLAKTTFDEAM
ADLHTLSEDSYKDSTLIMQLLRDNLTLWT
Ligand information
Ligand IDK7Q
InChIInChI=1S/C13H16N4O2S/c1-19-9-3-2-7(13(18)17-5-4-14)8-6-10(12(15)16)20-11(8)9/h2-3,6H,4-5,14H2,1H3,(H3,15,16)(H,17,18)
InChIKeyWRRHKUDSYQSTFX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1ccc(C(=O)NCCN)c2cc(sc12)C(N)=N
OpenEye OEToolkits 2.0.7[H]/N=C(/c1cc2c(ccc(c2s1)OC)C(=O)NCCN)\N
OpenEye OEToolkits 2.0.7COc1ccc(c2c1sc(c2)C(=N)N)C(=O)NCCN
FormulaC13 H16 N4 O2 S
Name~{N}-(2-azanylethyl)-2-carbamimidoyl-7-methoxy-1-benzothiophene-4-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain6rl6 Chain A Residue 303 [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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PDB6rl6 Fragment-based Differential Targeting of PPI Stabilizer Interfaces.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		E14 C38 E39 N42
Binding residue
(residue number reindexed from 1)		E18 C42 E43 N46
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:6rl6, PDBe:6rl6, PDBj:6rl6
PDBsum6rl6
PubMed32501690
UniProtP31947|1433S_HUMAN 14-3-3 protein sigma (Gene Name=SFN)

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