Structure of PDB 6fn9 Chain A Binding Site BS01

Receptor Information
>6fn9 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]
DKNELVQKAKLAEQAERYDDMAACMKSVTEQGAELSNEERNLLSVAYKNV
VGARRSSWRVVSSIEQKTEGAEKKQQMAREYREKIETELRDICNDVLSLL
EKFLIPNASQAESKVFYLKMKGDYYRYLAEVAAGDDKKGIVDQSQQAYQE
AFEISKKEMQPTHPIRLGLALNFSVFYYEILNSPEKACSLAKTAFDEAIA
ELDTLSEESKDSTLIMQLLRDNLTLWTS
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 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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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 N173
Binding residue
(residue number reindexed from 1)		K48 G52 R55 R126 Y127 N172
Annotation score1
Binding affinityMOAD: ic50=284uM
PDBbind-CN: -logKd/Ki=3.55,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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