Structure of PDB 3t0l Chain A Binding Site BS01

Receptor Information
>3t0l 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
AYKNVVGGQRAAWRVLSSIEQKSNKGPEVREYREKVETELQGVCDTVLGL
LDSHLIKEAGDAESRVFYLKMKGDYYRYLAEVATGDDKKRIIDSARSAYQ
EAMDISKKEMPPTNPIRLGLALNFSVFHYEIANSPEEAISLAKTTFDEAM
ADLHTLSEDSYKDSTLIMQLLRDNLTLWT
Ligand information
Ligand ID1CT
InChIInChI=1S/C15H13F3NO5P/c16-15(17,18)10-5-1-2-6-11(10)19-14(20)9-24-12-7-3-4-8-13(12)25(21,22)23/h1-8H,9H2,(H,19,20)(H2,21,22,23)
InChIKeyGAFDGQORYPFURN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2c1ccc(c(c1)C(F)(F)F)NC(=O)COc2ccccc2P(=O)(O)O
CACTVS 3.370O[P](O)(=O)c1ccccc1OCC(=O)Nc2ccccc2C(F)(F)F
ACDLabs 12.01FC(F)(F)c1ccccc1NC(=O)COc2ccccc2P(=O)(O)O
FormulaC15 H13 F3 N O5 P
Name[2-(2-oxo-2-{[2-(trifluoromethyl)phenyl]amino}ethoxy)phenyl]phosphonic acid
ChEMBL
DrugBank
ZINCZINC000009184369
PDB chain3t0l Chain A Residue 232 [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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PDB3t0l Virtual screening and experimental validation reveal novel small-molecule inhibitors of 14-3-3 protein-protein interactions.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		G53 R56 R60 R129 Y130 N175
Binding residue
(residue number reindexed from 1)		G57 R60 R64 R127 Y128 N173
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.52,IC50=30uM
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
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3t0l, PDBe:3t0l, PDBj:3t0l
PDBsum3t0l
PubMed23939230
UniProtP31947|1433S_HUMAN 14-3-3 protein sigma (Gene Name=SFN)

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