Structure of PDB 6fn9 Chain B Binding Site BS01

Receptor Information
>6fn9 Chain B (length=224) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MDKNELVQKAKLAEQAERYDDMAACMKSVTEQGAELSNEERNLLSVAYKN
VVGARRSSWRVVSSIEQKTEKKQQMAREYREKIETELRDICNDVLSLLEK
FLIPNASQAESKVFYLKMKGDYYRYLAEVAAGDDKKGIVDQSQQAYQEAF
EISKKEMQPTHPIRLGLALNFSVFYYEILNSPEKACSLAKTAFDEAIAEL
DEESYKDSTLIMQLLRDNLTLWTS
Ligand information
Ligand IDDW8
InChIInChI=1S/C27H38N3O10P/c1-2-11-28-25(31)10-13-37-15-17-39-18-16-38-14-12-29-27(33)21-6-5-7-22(19-21)30-26(32)20-40-23-8-3-4-9-24(23)41(34,35)36/h3-9,19H,2,10-18,20H2,1H3,(H,28,31)(H,29,33)(H,30,32)(H2,34,35,36)
InChIKeyQCXIKJJTWQFXSS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCCNC(=O)CCOCCOCCOCCNC(=O)c1cccc(NC(=O)COc2ccccc2[P](O)(O)=O)c1
OpenEye OEToolkits 2.0.6CCCNC(=O)CCOCCOCCOCCNC(=O)c1cccc(c1)NC(=O)COc2ccccc2P(=O)(O)O
FormulaC27 H38 N3 O10 P
Name[2-[2-oxidanylidene-2-[[3-[2-[2-[2-[3-oxidanylidene-3-(propylamino)propoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl]amino]ethoxy]phenyl]phosphonic acid
ChEMBL
DrugBank
ZINC
PDB chain6fn9 Chain B 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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PDB6fn9 Mono- and Bivalent 14-3-3 Inhibitors for Characterizing Supramolecular "Lysine Wrapping" of Oligoethylene Glycol (OEG) Moieties in Proteins.
Resolution2.27 Å
Binding residue
(original residue number in PDB)		K49 G53 R56 R127 Y128 L172 N173
Binding residue
(residue number reindexed from 1)		K49 G53 R56 R124 Y125 L169 N170
Annotation score1
Binding affinityMOAD: ic50=284uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003723 RNA binding
GO:0005515 protein binding
GO:0019901 protein kinase binding
GO:0019904 protein domain specific binding
GO:0031625 ubiquitin protein ligase binding
GO:0042802 identical protein binding
GO:0044325 transmembrane transporter binding
GO:0045296 cadherin binding
GO:0050815 phosphoserine residue binding
GO:0140297 DNA-binding transcription factor binding
GO:0140311 protein sequestering activity
Biological Process
GO:0000122 negative regulation of transcription by RNA polymerase II
GO:0001525 angiogenesis
GO:0003016 respiratory system process
GO:0006468 protein phosphorylation
GO:0006605 protein targeting
GO:0007165 signal transduction
GO:0008039 synaptic target recognition
GO:0008104 protein localization
GO:0030324 lung development
GO:0031647 regulation of protein stability
GO:0035148 tube formation
GO:0042149 cellular response to glucose starvation
GO:0043066 negative regulation of apoptotic process
GO:0043067 regulation of programmed cell death
GO:0045824 negative regulation of innate immune response
GO:0051683 establishment of Golgi localization
GO:0070371 ERK1 and ERK2 cascade
GO:0070372 regulation of ERK1 and ERK2 cascade
GO:0090128 regulation of synapse maturation
GO:0090168 Golgi reassembly
GO:1900181 negative regulation of protein localization to nucleus
GO:1904262 negative regulation of TORC1 signaling
Cellular Component
GO:0005615 extracellular space
GO:0005634 nucleus
GO:0005654 nucleoplasm
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0005925 focal adhesion
GO:0031982 vesicle
GO:0042470 melanosome
GO:0070062 extracellular exosome
GO:0072562 blood microparticle
GO:0098686 hippocampal mossy fiber to CA3 synapse
GO:0098978 glutamatergic synapse

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6fn9, PDBe:6fn9, PDBj:6fn9
PDBsum6fn9
PubMed29924885
UniProtP63104|1433Z_HUMAN 14-3-3 protein zeta/delta (Gene Name=YWHAZ)

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