PDB Entry (5m83)

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PDB ID: 5m83 Resolution: 1.86 Å Exp. Method: X-RAY DIFFRACTION
PMID: - DOI: None
Protein
Protein Name: Eukaryotic translation initiation factor 4E
Protein Class: TRANSLATION REGULATOR
Uniprot ID/ACC: P63073 (IF4E_MOUSE) Organism: Mus musculus
Gene Symbol: Eif4e Gene ID: 13684
Pocket Descriptors
Volume: 291.52 Depth: 14.4418
Hydrophobicity: 0.691589 Drug Score: 0.0759359
Pocket Similarity: Calculate
Ligand
Ligand Name:   [[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-sulfanyl-phosphoryl] [(2~{R},3~{R},4~{R},5~{R})-5-(2-azanyl-7-methyl-6-oxidanyl-purin-7-ium-9-yl)-4-methoxy-3-oxidanyl-oxolan-2-yl]methyl hydrogen phosphate
HET ID:   YDZ PubChem:   138753371
DrugBank:   - ChEMBL:   -
Canonical SMILES:   CN1C=[N+](C2=C1C(=O)NC(=N2)N)C3C(C(C(O3)COP(=O)(O)OP(=S)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=NC6=C(N=CN=C65)N)O)O)O)OC
Standard InChI:   InChI=1S/C22H31N10O16P3S/c1-30-7-32(18-11(30)19(36)29-22(24)28-18)21-15(42-2)13(34)9(46-21)4-44-50(39,40)48-51(41,52)47-49(37,38)43-3-8-12(33)14(35)20(45-8)31-6-27-10-16(23)25-5-26-17(10)31/h5-9,12-15,20-21,33-35H,3-4H2,1-2H3,(H7-,23,24,25,26,28,29,36,37,38,39,40,41,52)/p+1
Molecular Formula:   C22H32N10O16P3S+ Mol. Weight:   817.53314 Heavy Atoms:   52
Charge:   1 Is Chiral:   True logP:   -1.2571
HBD:   9 HBA:   25 TPSA:   431.85
#Bonds:   57 #Rotatable Bonds:   13 Shape Complexity:   0.54545456
Stereocomplexity:   0.5 Ligand Type:   Small Molecule
Binding Affinity
-