PDB Entry (6gkl)

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PDB ID: 6gkl 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: 172.032 Depth: 16.7994
Hydrophobicity: 0.718182 Drug Score: 0.00854263
Pocket Similarity: Calculate
Ligand
Ligand Name:   [[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-azanyl-4,5-dihydropurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-4-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-sulfanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-7-methyl-6-oxidanylidene-1~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
HET ID:   G0Z PubChem:   145945995
DrugBank:   - ChEMBL:   -
Canonical SMILES:   Nc1[nH]c(=O)c2c(n1)N(CN2C)[C@@H]1O[C@@H]([C@H]([C@H]1O)O)CO[P@](=O)(O[P@](=O)(O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)N)O)O)n1cnc2c1ncnc2N)O)S)O
Standard InChI:   InChI=1S/C26H41N11O22P4S/c1-35-7-37(22-12(35)23(43)34-26(29)33-22)24-16(41)14(39)9(55-24)3-52-61(46,47)58-63(50,64)59-62(48,49)53-4-10-18(57-60(44,45)51-2-8-13(38)15(40)20(28)54-8)17(42)25(56-10)36-6-32-11-19(27)30-5-31-21(11)36/h5-6,8-10,13-18,20,24-25,38-42H,2-4,7,28H2,1H3,(H,44,45)(H,46,47)(H,48,49)(H,50,64)(H2,27,30,31)(H3,29,33,34,43)/t8-,9-,10-,13-,14-,15-,16-,17-,18-,20-,24-,25-,63-/m1/s1
Molecular Formula:   C26H41N11O22P4S Mol. Weight:   1015.62427 Heavy Atoms:   64
Charge:   0 Is Chiral:   True logP:   -2.1017
HBD:   13 HBA:   33 TPSA:   565.12
#Bonds:   83 #Rotatable Bonds:   17 Shape Complexity:   0.65384614
Stereocomplexity:   0.61538464 Ligand Type:   Small Molecule
Binding Affinity
-