Structure of PDB 4ihl Chain B Binding Site BS02

Receptor Information
>4ihl Chain B (length=227) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MDKNELVQKAKLAEQAERYDDMAACMKSVTEQGAELSNEERNLLSVAYKN
VVGARRSSWRVVSSIEQKTEEKKQQMAREYREKIETELRDICNDVLSLLE
KFLIPNASQAESKVFYLKMKGDYYRYLAEVAAGDKKGIVDQSQQAYQEAF
EISKKEMQPTHPIRLGLALNFSVFYYEILNSPEKACSLAKTAFDEAIAEL
DTLSEESYKDSTLIMQLLRDNLTLWTS
Ligand information
Ligand ID1F5
InChIInChI=1S/C33H50O11/c1-16(2)18-8-10-30(4)12-20-19(9-11-32(20,36)15-38-7)17(3)24(34)26(23(18)30)41-28-25(35)27-33(22(40-28)13-37-6)43-29(42-27)31(5,44-33)21-14-39-21/h12,16-17,19,21-22,24-29,34-36H,8-11,13-15H2,1-7H3/b20-12+/t17-,19+,21+,22-,24-,25-,26-,27-,28-,29+,30-,31+,32+,33-/m1/s1
InChIKeySMQRKTIIIYTOTN-XWJJHAMOSA-N
SMILES
SoftwareSMILES
CACTVS 3.370COC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@H](C)[C@@H]\3CC[C@](O)(COC)C\3=C/[C@@]4(C)CCC(=C24)C(C)C)[C@H](O)[C@H]5O[C@H]6O[C@@]15O[C@@]6(C)[C@@H]7CO7
ACDLabs 12.01O4C(C5OC6C(O)C(OC3C1=C(C(C)C)CCC1(C=C2C(O)(COC)CCC2C(C)C3O)C)OC(C46O5)COC)(C7OC7)C
CACTVS 3.370COC[CH]1O[CH](O[CH]2[CH](O)[CH](C)[CH]3CC[C](O)(COC)C3=C[C]4(C)CCC(=C24)C(C)C)[CH](O)[CH]5O[CH]6O[C]15O[C]6(C)[CH]7CO7
OpenEye OEToolkits 1.7.6CC1C2CCC(C2=CC3(CCC(=C3C(C1O)OC4C(C5C6(C(O4)COC)OC(O5)C(O6)(C)C7CO7)O)C(C)C)C)(COC)O
OpenEye OEToolkits 1.7.6C[C@@H]1[C@@H]\2CC[C@@](/C2=C/[C@]3(CCC(=C3[C@H]([C@@H]1O)O[C@@H]4[C@@H]([C@@H]5[C@]6([C@H](O4)COC)O[C@H](O5)[C@](O6)(C)[C@@H]7CO7)O)C(C)C)C)(COC)O
FormulaC33 H50 O11
Name(1R,3aS,4R,5R,6R,9aR,10E)-6-({(1S,2R,4S,5R,6R,8S,9S)-5-hydroxy-2-(methoxymethyl)-9-methyl-9-[(2S)-oxiran-2-yl]-3,7,10,1 1-tetraoxatricyclo[6.2.1.0~1,6~]undec-4-yl}oxy)-1-(methoxymethyl)-4,9a-dimethyl-7-(propan-2-yl)-1,2,3,3a,4,5,6,8,9,9a-de cahydrodicyclopenta[a,d][8]annulene-1,5-diol;
Cotylenin A
ChEMBLCHEMBL4206466
DrugBank
ZINC
PDB chain4ihl Chain B Residue 302 [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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PDB4ihl Stabilization of Physical RAF/14-3-3 Interaction by Cotylenin A as Treatment Strategy for RAS Mutant Cancers.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		N42 F117 K120 D213
Binding residue
(residue number reindexed from 1)		N42 F115 K118 D210
Annotation score1
Binding affinityBindingDB: Kd=9.0nM
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:4ihl, PDBe:4ihl, PDBj:4ihl
PDBsum4ihl
PubMed23808890
UniProtP63104|1433Z_HUMAN 14-3-3 protein zeta/delta (Gene Name=YWHAZ)

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