Structure of PDB 5d3f Chain B Binding Site BS02

Receptor Information
>5d3f 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]
DKNELVQKAKLAEQAERYDDMAACMKSVTEQGAELSNEERNLLSVAYKNV
VGARRSSWRVVSSIEQKEKKQQMAREYREKIETELRDICNDVLSLLEKFL
IPNASQAESKVFYLKMKGDYYRYLAEVAAGDDKKGIVDQSQQAYQEAFEI
SKKEMQPTHPIRLGLALNFSVFYYEILNSPEKACSLAKTAFDEAIAELDT
LSEESYKDSTLIMQLLRDNLTLWT
Ligand information
Ligand IDFSC
InChIInChI=1S/C36H56O12/c1-10-35(6,7)45-17-26-30(41)33(46-21(5)38)31(42)34(47-26)48-32-28-24(18(2)15-44-20(4)37)13-27(39)36(28,8)14-25-22(16-43-9)11-12-23(25)19(3)29(32)40/h10,14,18-19,22-23,26-27,29-34,39-42H,1,11-13,15-17H2,2-9H3/b25-14-/t18-,19-,22-,23+,26-,27+,29-,30-,31-,32-,33+,34-,36+/m1/s1
InChIKeyKXTYBXCEQOANSX-WYKQKOHHSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COC[CH]1CC[CH]2[CH](C)[CH](O)[CH](O[CH]3O[CH](COC(C)(C)C=C)[CH](O)[CH](OC(C)=O)[CH]3O)C4=C(C[CH](O)[C]4(C)C=C12)[CH](C)COC(C)=O
CACTVS 3.385COC[C@H]/1CC[C@H]2[C@@H](C)[C@@H](O)[C@H](O[C@H]3O[C@H](COC(C)(C)C=C)[C@@H](O)[C@H](OC(C)=O)[C@H]3O)C4=C(C[C@H](O)[C@]4(C)\C=C/12)[C@H](C)COC(C)=O
OpenEye OEToolkits 1.7.5C[C@@H]1[C@@H]\2CC[C@@H](/C2=C/[C@]3([C@H](CC(=C3[C@H]([C@@H]1O)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(C)(C)C=C)O)OC(=O)C)O)[C@H](C)COC(=O)C)O)C)COC
OpenEye OEToolkits 1.7.5CC1C2CCC(C2=CC3(C(CC(=C3C(C1O)OC4C(C(C(C(O4)COC(C)(C)C=C)O)OC(=O)C)O)C(C)COC(=O)C)O)C)COC
ACDLabs 10.04O=C(OCC(C3=C2C(OC1OC(C(O)C(OC(=O)C)C1O)COC(\C=C)(C)C)C(O)C(C)C4C(=CC2(C)C(O)C3)C(COC)CC4)C)C
FormulaC36 H56 O12
NameFUSICOCCIN
ChEMBLCHEMBL4244843
DrugBankDB01780
ZINC
PDB chain5d3f 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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PDB5d3f Characterization and small-molecule stabilization of the multisite tandem binding between 14-3-3 and the R domain of CFTR.
Resolution2.74 Å
Binding residue
(original residue number in PDB)		N42 F119 K122 P167 D215 L218
Binding residue
(residue number reindexed from 1)		N41 F112 K115 P160 D208 L211
Annotation score1
Binding affinityBindingDB: Kd=700nM
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:5d3f, PDBe:5d3f, PDBj:5d3f
PDBsum5d3f
PubMed26888287
UniProtP63104|1433Z_HUMAN 14-3-3 protein zeta/delta (Gene Name=YWHAZ)

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