PDB Entry (6ylv)

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Visualizer: MichelaNGLo

PDB ID: 6ylv Resolution: 2.66 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: None Depth: None
Hydrophobicity: None Drug Score: None
Pocket Similarity: Calculate
Ligand
Ligand Name:   4-Cl-Bn7GpppG mRNA 5' cap analog
HET ID:   OYW PubChem:   146672962
DrugBank:   - ChEMBL:   -
Canonical SMILES:   c1cc(ccc1C[n+]2cn(c3c2C(=O)NC(=N3)N)[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)OP(=O)(O)OP(=O)(O)OCC5C(C(C(O5)n6cnc7c6N=C(NC7=O)N)O)O)O)O)Cl
Standard InChI:   InChI=1S/C27H32ClN10O18P3/c28-11-3-1-10(2-4-11)5-36-9-38(21-15(36)23(44)35-27(30)33-21)25-19(42)17(40)13(54-25)7-52-58(47,48)56-59(49,50)55-57(45,46)51-6-12-16(39)18(41)24(53-12)37-8-31-14-20(37)32-26(29)34-22(14)43/h1-4,8-9,12-13,16-19,24-25,39-42H,5-7H2,(H8-,29,30,32,33,34,35,43,44,45,46,47,48,49,50)/p+1/t12?,13-,16?,17-,18?,19-,24?,25-/m1/s1
Molecular Formula:   C27H33ClN10O18P3+ Mol. Weight:   913.98 Heavy Atoms:   59
Charge:   1 Is Chiral:   True logP:   -6.5
HBD:   11 HBA:   21 TPSA:   410.0
#Bonds:   98 #Rotatable Bonds:   14 Shape Complexity:   0.852
Stereocomplexity:   0.148 Ligand Type:   Small Molecule
Binding Affinity
-