Structure of PDB 4dt6 Chain A Binding Site BS01

Receptor Information
>4dt6 Chain A (length=187) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EVANPEHYIKHPLQNRWALWFFKNDKSKTWQANLRLISKFDTVEDFWALY
NHIQLSSNLMPGCDYSLFKDGIEPMWEDEKNKRGGRWLITLNKQQRRSDL
DRFWLETLLCLIGESFDDYSDDVCGAVVNVRAKGDKIAIWTTECENREAV
THIGRVYKERLGLPPKIVIGYQSHADTATKSKNRFVV
Ligand information
Ligand ID6LI
InChIInChI=1S/C18H21ClN5O9P/c19-9-1-3-10(4-2-9)31-6-5-23-8-24(15-12(23)16(27)22-18(20)21-15)17-14(26)13(25)11(33-17)7-32-34(28,29)30/h1-4,8,11,13-14,17,25-26H,5-7H2,(H4-,20,21,22,27,28,29,30)/p+1/t11-,13-,14-,17-/m1/s1
InChIKeyQWFXGVANFMDSMH-LSCFUAHRSA-O
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(ccc1OCC[n+]2cn(c3c2C(=O)NC(=N3)N)[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)O)O)O)Cl
OpenEye OEToolkits 1.7.6c1cc(ccc1OCC[n+]2cn(c3c2C(=O)NC(=N3)N)C4C(C(C(O4)COP(=O)(O)O)O)O)Cl
CACTVS 3.370NC1=Nc2n(c[n+](CCOc3ccc(Cl)cc3)c2C(=O)N1)[CH]4O[CH](CO[P](O)(O)=O)[CH](O)[CH]4O
CACTVS 3.370NC1=Nc2n(c[n+](CCOc3ccc(Cl)cc3)c2C(=O)N1)[C@@H]4O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]4O
ACDLabs 12.01Clc4ccc(OCC[n+]2c1c(N=C(N)NC1=O)n(c2)C3OC(C(O)C3O)COP(=O)(O)O)cc4
FormulaC18 H22 Cl N5 O9 P
Name7-[2-(4-chlorophenoxy)ethyl]guanosine 5'-(dihydrogen phosphate)
ChEMBL
DrugBank
ZINCZINC000084757201
PDB chain4dt6 Chain A Residue 1001 [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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PDB4dt6 Structure-Guided Design, Synthesis, and Evaluation of Guanine-Derived Inhibitors of the eIF4E mRNA-Cap Interaction.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		F48 W56 L60 D90 S92 P100 M101 W102 E103
Binding residue
(residue number reindexed from 1)		F22 W30 L34 D64 S66 P74 M75 W76 E77
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.23,IC50=59nM
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4dt6, PDBe:4dt6, PDBj:4dt6
PDBsum4dt6
PubMed22458568
UniProtP06730|IF4E_HUMAN Eukaryotic translation initiation factor 4E (Gene Name=EIF4E)

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