Structure of PDB 4dhu Chain A Binding Site BS02

Receptor Information
>4dhu Chain A (length=228) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AMGSMERASLIQKAKLAEQAERYEDMAAFMKGAVEKGEELSCEERNLLSV
AYKNVVGGQRAAWRVLSSIEQKSNGPEVREYREKVETELQGVCDTVLGLL
DSHLIKEAGDAESRVFYLKMKGDYYRYLAEVATGDDKKRIIDSARSAYQE
AMDISKKEMPPTNPIRLGLALNFSVFHYEIANSPEEAISLAKTTFDEAMA
DLHTLSEDSYKDSTLIMQLLRDNLTLWT
Ligand information
Ligand ID0KH
InChIInChI=1S/C14H12Cl2NO5P/c15-9-4-3-5-10(14(9)16)17-13(18)8-22-11-6-1-2-7-12(11)23(19,20)21/h1-7H,8H2,(H,17,18)(H2,19,20,21)
InChIKeyJRORPYPDXOLPLV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370O[P](O)(=O)c1ccccc1OCC(=O)Nc2cccc(Cl)c2Cl
OpenEye OEToolkits 1.7.6c1ccc(c(c1)OCC(=O)Nc2cccc(c2Cl)Cl)P(=O)(O)O
ACDLabs 12.01Clc2c(NC(=O)COc1ccccc1P(=O)(O)O)cccc2Cl
FormulaC14 H12 Cl2 N O5 P
Name(2-{2-[(2,3-dichlorophenyl)amino]-2-oxoethoxy}phenyl)phosphonic acid
ChEMBLCHEMBL3813927
DrugBank
ZINCZINC000009419536
PDB chain4dhu Chain A Residue 309 [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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PDB4dhu Virtual screening and experimental validation reveal novel small-molecule inhibitors of 14-3-3 protein-protein interactions.
Resolution1.67 Å
Binding residue
(original residue number in PDB)		G53 R56 A57 R60 R129 Y130 L174 N175
Binding residue
(residue number reindexed from 1)		G57 R60 A61 R64 R126 Y127 L171 N172
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.30,IC50=5uM
BindingDB: IC50=5000nM
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:4dhu, PDBe:4dhu, PDBj:4dhu
PDBsum4dhu
PubMed23939230
UniProtP31947|1433S_HUMAN 14-3-3 protein sigma (Gene Name=SFN)

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