Structure of PDB 8sx4 Chain A Binding Site BS01

Receptor Information
>8sx4 Chain A (length=176) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HYIKHPLQNRWALWFFKNDKSKTWQANLRLISKFDTVEDFWALYNHIQLS
GCDYSLFKDGIEPMWEDEKNKRGGRWLITLNKQQRRSDLDRFWLETLLCL
IGESFDDYSDDVCGAVVNVRAKGDKIAIWTTECENREAVTHIGRVYKERL
GLPPKIVIGYQSHADTATKSKNRFVV
Ligand information
Ligand IDWXL
InChIInChI=1S/C18H18ClN6O4P/c19-12-3-4-14-11(7-12)8-13(21-14)9-25-10-24(5-1-2-6-30(27,28)29)16-15(25)17(26)23-18(20)22-16/h1-4,7-8,10,21H,5-6,9H2,(H4-,20,22,23,26,27,28,29)/p+1/b2-1-
InChIKeyJSTMWLOUXSFOCX-UPHRSURJSA-O
SMILES
SoftwareSMILES
CACTVS 3.385NC1=Nc2c(n(Cc3[nH]c4ccc(Cl)cc4c3)c[n+]2C\C=C/C[P](O)(O)=O)C(=O)N1
OpenEye OEToolkits 2.0.7c1cc2c(cc1Cl)cc([nH]2)Cn3c[n+](c4c3C(=O)NC(=N4)N)CC=CCP(=O)(O)O
CACTVS 3.385NC1=Nc2c(n(Cc3[nH]c4ccc(Cl)cc4c3)c[n+]2CC=CC[P](O)(O)=O)C(=O)N1
ACDLabs 12.01O=P(O)(O)C\C=C/C[n+]1cn(Cc2cc3cc(Cl)ccc3[NH]2)c2C(=O)NC(N)=Nc21
OpenEye OEToolkits 2.0.7c1cc2c(cc1Cl)cc([nH]2)Cn3c[n+](c4c3C(=O)NC(=N4)N)C/C=C\CP(=O)(O)O
FormulaC18 H19 Cl N6 O4 P
Name[(~{Z})-4-[2-azanyl-7-[(5-chloranyl-1~{H}-indol-2-yl)methyl]-6-oxidanylidene-1~{H}-purin-9-yl]but-2-enyl]phosphonic acid
ChEMBL
DrugBank
ZINC
PDB chain8sx4 Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8sx4 Design of Cell-Permeable Inhibitors of Eukaryotic Translation Initiation Factor 4E (eIF4E) for Inhibiting Aberrant Cap-Dependent Translation in Cancer.
Resolution1.986 Å
Binding residue
(original residue number in PDB)		W56 D90 S92 P100 M101 W102 E103 V153 R157 W166
Binding residue
(residue number reindexed from 1)		W24 D53 S55 P63 M64 W65 E66 V116 R120 W129
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003723 RNA binding
GO:0003743 translation initiation factor activity
Biological Process
GO:0006413 translational initiation
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8sx4, PDBe:8sx4, PDBj:8sx4
PDBsum8sx4
PubMed37471629
UniProtP06730|IF4E_HUMAN Eukaryotic translation initiation factor 4E (Gene Name=EIF4E)

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