PDB Entry (5t46)

Download

Visualizer: MichelaNGLo

PDB ID: 5t46 Resolution: 1.53 Å Exp. Method: X-RAY DIFFRACTION
PMID: 27773676 DOI: 10.1016/j.molcel.2016.09.020
Protein
Protein Name: Eukaryotic translation initiation factor 4E
Protein Class: TRANSLATION REGULATOR
Uniprot ID/ACC: P06730 (IF4E_HUMAN) Organism: Homo sapiens
Gene Symbol: EIF4E Gene ID: 1977
Pocket Descriptors
Volume: 312.96 Depth: 13.5633
Hydrophobicity: 0.697479 Drug Score: 0.118281
Pocket Similarity: Calculate
Ligand
Ligand Name:   7-METHYL-GUANOSINE-5'-TRIPHOSPHATE
HET ID:   MGP PubChem:   135419182
DrugBank:   DB02716 ChEMBL:   CHEMBL1234303
Canonical SMILES:   O[C@@H]1[C@@H](CO[P@](=O)(O[P@](=O)(OP(=O)(O)O)O)O)O[C@H]([C@@H]1O)n1c[n+](c2c1nc(N)[nH]c2=O)C
Standard InChI:   InChI=1S/C11H18N5O14P3/c1-15-3-16(8-5(15)9(19)14-11(12)13-8)10-7(18)6(17)4(28-10)2-27-32(23,24)30-33(25,26)29-31(20,21)22/h3-4,6-7,10,17-18H,2H2,1H3,(H6-,12,13,14,19,20,21,22,23,24,25,26)/p+1/t4-,6-,7-,10-/m1/s1
Molecular Formula:   C11H19N5O14P3+ Mol. Weight:   538.21497 Heavy Atoms:   33
Charge:   1 Is Chiral:   True logP:   -2.325
HBD:   8 HBA:   17 TPSA:   319.52
#Bonds:   40 #Rotatable Bonds:   8 Shape Complexity:   0.54545456
Stereocomplexity:   0.54545456 Ligand Type:   Small Molecule
Binding Affinity
Database Name Value
BindingDB Kd : 10 nM, Kd : 28 nM, Kd : 5720 nM, Kd : 2360 nM