Structure of PDB 3rdh Chain A Binding Site BS01

Receptor Information
>3rdh Chain A (length=233) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSHMDKNELVQKAKLAEQAERYDDMAACMKSVTEQGAELSNEERNLLSVA
YKNVVGARRSSWRVVSSIEQKTEGAEKKQQMAREYREKIETELRDICNDV
LSLLEKFLIPNASQAESKVFYLKMKGDYYRYLAEVAAGDDKKGIVDQSQQ
AYQEAFEISKKEMQPTHPIRLGLALNFSVFYYEILNSPEKACSLAKTAFD
EAIAELDTLSEESYKDSTLIMQLLRDNLTLWTS
Ligand information
Ligand ID3RD
InChIInChI=1S/C15H14N3O8P/c1-8-13(20)11(6-19)12(7-26-27(23,24)25)14(16-8)18-17-10-4-2-9(3-5-10)15(21)22/h2-6,20H,7H2,1H3,(H,21,22)(H2,23,24,25)/b18-17+
InChIKeyNPBWMMRUXMTIRC-ISLYRVAYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2Cc1c(c(c(c(n1)N=Nc2ccc(cc2)C(=O)O)COP(=O)(O)O)C=O)O
ACDLabs 12.01O=C(O)c2ccc(/N=N/c1nc(c(O)c(c1COP(=O)(O)O)C=O)C)cc2
OpenEye OEToolkits 1.7.2Cc1c(c(c(c(n1)/N=N/c2ccc(cc2)C(=O)O)COP(=O)(O)O)C=O)O
CACTVS 3.370Cc1nc(N=Nc2ccc(cc2)C(O)=O)c(CO[P](O)(O)=O)c(C=O)c1O
FormulaC15 H14 N3 O8 P
Name4-[(E)-{4-formyl-5-hydroxy-6-methyl-3-[(phosphonooxy)methyl]pyridin-2-yl}diazenyl]benzoic acid;
FOBISIN101
ChEMBLCHEMBL119235
DrugBank
ZINCZINC000004392984
PDB chain3rdh Chain A Residue 246 [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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PDB3rdh Discovery and structural characterization of a small molecule 14-3-3 protein-protein interaction inhibitor.
Resolution2.39 Å
Binding residue
(original residue number in PDB)		K120 I217
Binding residue
(residue number reindexed from 1)		K123 I220
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.03,IC50=9.3uM
BindingDB: IC50=9300nM
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
View graph for
Cellular Component
External links
PDB RCSB:3rdh, PDBe:3rdh, PDBj:3rdh
PDBsum3rdh
PubMed21908710
UniProtP63104|1433Z_HUMAN 14-3-3 protein zeta/delta (Gene Name=YWHAZ)

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