Structure of PDB 7bjw Chain A Binding Site BS02

Receptor Information
>7bjw Chain A (length=231) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AMGSMERASLIQKAKLAEQAERYEDMAAFMKGAVEKGEELSCEERNLLSV
AYKNVVGGQRAAWRVLSSIEQKSNEEKGPEVREYREKVETELQGVCDTVL
GLLDSHLIKEAGDAESRVFYLKMKGDYYRYLAEVATGDDKKRIIDSARSA
YQEAMDISKKEMPPTNPIRLGLALNFSVFHYEIANSPEEAISLAKTTFDE
AMADLHTLSEDSYKDSTLIMQLLRDNLTLWT
Ligand information
Ligand IDTZW
InChIInChI=1S/C12H14N2O4/c15-8-9-1-2-11(14(17)18)12(7-9)13-5-3-10(16)4-6-13/h1-2,7-8,10,16H,3-6H2
InChIKeyMKCPAHAEDUQJJN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(c(cc1C=O)N2CCC(CC2)O)N(=O)=O
CACTVS 3.385OC1CCN(CC1)c2cc(C=O)ccc2[N](=O)=O
FormulaC12 H14 N2 O4
Name4-nitro-3-(4-oxidanylpiperidin-1-yl)benzaldehyde
ChEMBL
DrugBank
ZINC
PDB chain7bjw 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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PDB7bjw An Exploration of Chemical Properties Required for Cooperative Stabilization of the 14-3-3 Interaction with NF-kappa B-Utilizing a Reversible Covalent Tethering Approach.
Resolution1.4 Å
Binding residue
(original residue number in PDB)		V46 K122 P167 I219
Binding residue
(residue number reindexed from 1)		V50 K122 P167 I219
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:7bjw, PDBe:7bjw, PDBj:7bjw
PDBsum7bjw
PubMed34076416
UniProtP31947|1433S_HUMAN 14-3-3 protein sigma (Gene Name=SFN)

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