Structure of PDB 5eir Chain A Binding Site BS02

Receptor Information
>5eir Chain A (length=185) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VANPEHYIKHPLQNRWALWFFKNDKSKTWQANLRLISKFDTVEDFWALYN
HIQLSSNLMPGCDYSLFKDGIEPMWEDEKNKRGGRWLITLNKQQRRSDLD
RFWLETLLCLIGESFDDYSDDVCGAVVNVRAKGDKIAIWTTECENREAVT
HIGRVYKERLGLPPKIVIGYQSHADTATTKNRFVV
Ligand information
Ligand ID5O8
InChIInChI=1S/C18H19F3N6O6S/c19-18(20,21)34(31,32)23-6-10-12(28)13(29)16(33-10)27-8-26(7-9-4-2-1-3-5-9)11-14(27)24-17(22)25-15(11)30/h1-5,8,10,12-13,16,23,28-29H,6-7H2,(H2-,22,24,25,30)/p+1/t10-,12-,13-,16-/m1/s1
InChIKeyNMFHLBUCTTXCHX-XNIJJKJLSA-O
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4c1ccc(cc1)C[n+]2cn(c3c2C(=O)NC(=N3)N)[C@H]4[C@@H]([C@@H]([C@H](O4)CNS(=O)(=O)C(F)(F)F)O)O
OpenEye OEToolkits 2.0.4c1ccc(cc1)C[n+]2cn(c3c2C(=O)NC(=N3)N)C4C(C(C(O4)CNS(=O)(=O)C(F)(F)F)O)O
CACTVS 3.385NC1=Nc2n(c[n+](Cc3ccccc3)c2C(=O)N1)[CH]4O[CH](CN[S](=O)(=O)C(F)(F)F)[CH](O)[CH]4O
CACTVS 3.385NC1=Nc2n(c[n+](Cc3ccccc3)c2C(=O)N1)[C@@H]4O[C@H](CN[S](=O)(=O)C(F)(F)F)[C@@H](O)[C@H]4O
FormulaC18 H20 F3 N6 O6 S
Name~{N}-[[(2~{R},3~{S},4~{R},5~{R})-5-[2-azanyl-6-oxidanylidene-7-(phenylmethyl)-1~{H}-purin-7-ium-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-1,1,1-tris(fluoranyl)methanesulfonamide
ChEMBLCHEMBL5282449
DrugBank
ZINCZINC000584904816
PDB chain5eir 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

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB5eir Design of nucleotide-mimetic and non-nucleotide inhibitors of the translation initiation factor eIF4E: Synthesis, structural and functional characterisation.
Resolution2.69 Å
Binding residue
(original residue number in PDB)		W56 M101 W102 E103 R112
Binding residue
(residue number reindexed from 1)		W29 M74 W75 E76 R85
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000339 RNA cap binding
GO:0000340 RNA 7-methylguanosine cap binding
GO:0003723 RNA binding
GO:0003743 translation initiation factor activity
GO:0005515 protein binding
GO:0019899 enzyme binding
GO:0031370 eukaryotic initiation factor 4G binding
GO:0098808 mRNA cap binding
GO:0140297 DNA-binding transcription factor binding
Biological Process
GO:0000082 G1/S transition of mitotic cell cycle
GO:0001662 behavioral fear response
GO:0006406 mRNA export from nucleus
GO:0006412 translation
GO:0006413 translational initiation
GO:0006417 regulation of translation
GO:0010507 negative regulation of autophagy
GO:0017148 negative regulation of translation
GO:0019827 stem cell population maintenance
GO:0030182 neuron differentiation
GO:0045665 negative regulation of neuron differentiation
GO:0045931 positive regulation of mitotic cell cycle
GO:0051028 mRNA transport
GO:0051168 nuclear export
GO:0071549 cellular response to dexamethasone stimulus
GO:0099578 regulation of translation at postsynapse, modulating synaptic transmission
Cellular Component
GO:0000932 P-body
GO:0005634 nucleus
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0010494 cytoplasmic stress granule
GO:0016281 eukaryotic translation initiation factor 4F complex
GO:0016442 RISC complex
GO:0016604 nuclear body
GO:0016607 nuclear speck
GO:0033391 chromatoid body
GO:0036464 cytoplasmic ribonucleoprotein granule
GO:0048471 perinuclear region of cytoplasm
GO:0070062 extracellular exosome
GO:0098794 postsynapse
GO:0098978 glutamatergic synapse

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:5eir, PDBe:5eir, PDBj:5eir
PDBsum5eir
PubMed27592390
UniProtP06730|IF4E_HUMAN Eukaryotic translation initiation factor 4E (Gene Name=EIF4E)

[Back to BioLiP]