PDB Entry (6ylr)

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PDB ID: 6ylr Resolution: 2.2 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: 416.896 Depth: 12.0333
Hydrophobicity: 0.701613 Drug Score: 0.56317
Pocket Similarity: Calculate
Ligand
Ligand Name:   bn7GpppG mRNA 5' cap analog
HET ID:   OYE PubChem:   146035916
DrugBank:   - ChEMBL:   -
Canonical SMILES:   O[C@@H]1[C@@H](COP(=O)(OP(=O)(OP(=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)n2cnc3c2nc(N)[nH]c3=O)[O-])[O-])[O-])O[C@H]([C@@H]1O)n1c[n+](c2c1[nH]c(N)nc2=O)Cc1ccccc1
Standard InChI:   InChI=1S/C27H33N10O18P3/c28-26-31-20-14(22(42)33-26)30-9-36(20)24-18(40)16(38)12(52-24)7-50-56(44,45)54-58(48,49)55-57(46,47)51-8-13-17(39)19(41)25(53-13)37-10-35(6-11-4-2-1-3-5-11)15-21(37)32-27(29)34-23(15)43/h1-5,9-10,12-13,16-19,24-25,38-41H,6-8H2,(H8-,28,29,31,32,33,34,42,43,44,45,46,47,48,49)/p-2/t12-,13-,16-,17-,18-,19-,24-,25-/m1/s1
Molecular Formula:   C27H31N10O18P3-- Mol. Weight:   876.5125 Heavy Atoms:   58
Charge:   -2 Is Chiral:   True logP:   -0.559
HBD:   8 HBA:   25 TPSA:   456.29
#Bonds:   74 #Rotatable Bonds:   14 Shape Complexity:   0.4074074
Stereocomplexity:   0.4074074 Ligand Type:   Small Molecule
Binding Affinity
-