Target Binding Site Detail

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Target General Information
Ligand General Information
Drug Binding Sites of Target
References
Target General Information  Top
Target ID T31186 Target Info
Target Name Eukaryotic initiation factor 4E (EIF4E)
Synonyms eIF4F 25 kDa subunit; eIF4E; eIF-4F 25 kDa subunit; eIF-4E; Eukaryotic translation initiation factor 4E; EIF4F; EIF4EL1
Target Type Literature-reported Target
Gene Name EIF4E
UniProt ID
IF4E_HUMAN
Ligand General Information  Top
Ligand Name N-[[(2R,3S,4R,5R)-5-(2-amino-7-benzyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1,1,1-trifluoromethanesulfonamide Ligand Info
Canonical SMILES C1=CC=C(C=C1)CN2C=[N+](C3=C2C(=O)NC(=N3)N)C4C(C(C(O4)CNS(=O)(=O)C(F)(F)F)O)O
InChI 1S/C18H19F3N6O6S/c19-18(20,21)34(31,32)23-6-10-12(28)13(29)16(33-10)27-8-26(7-9-4-2-1-3-5-9)11-14(27)24-17(22)25-15(11)30/h1-5,8,10,12-13,16,23,28-29H,6-7H2,(H2-,22,24,25,30)/p+1/t10-,12-,13-,16-/m1/s1
InChIKey NMFHLBUCTTXCHX-XNIJJKJLSA-O
PubChem Compound ID 135567093
Drug Binding Sites of Target  Top
PDB ID: 5EI3      Co-crystal structure of eIF4E with nucleotide mimetic inhibitor.
Method X-ray diffraction Resolution 1.71 Å Mutation No [1]
PDB Sequence
EVANPEHYIK
36
HPLQNRWALW
46
FFKNDKSKTW
56
QANLRLISKF
66
DTVEDFWALY
76

NHIQLSSNLM
86
PGCDYSLFKD
96
GIEPMWEDEK
106
NKRGGRWLIT
116
LNKQQRRSDL
126

DRFWLETLLC
136
LIGESFDDYS
146
DDVCGAVVNV
156
RAKGDKIAIW
166
TTECENREAV
176

THIGRVYKER
186
LGLPPKIVIG
196
YQSHADTATK
206
SGSTTKNRFV
216
V
Residue
Distance (Å)
TRP56
3.302
GLN57
4.696
PRO100
4.569
MET101
3.398
TRP102
3.036
GLU103
2.897
Residue
Distance (Å)
ARG112
3.573
TRP166
3.615
HIS200
3.590
THR203
3.555
ALA204
3.256
PDB ID: 5EIR      Co-crystal structure of eIF4E with nucleotide mimetic inhibitor.
Method X-ray diffraction Resolution 2.69 Å Mutation No [1]
PDB Sequence
VANPEHYIKH
37
PLQNRWALWF
47
FKNDKSKTWQ
57
ANLRLISKFD
67
TVEDFWALYN
77

HIQLSSNLMP
87
GCDYSLFKDG
97
IEPMWEDEKN
107
KRGGRWLITL
117
NKQQRRSDLD
127

RFWLETLLCL
137
IGESFDDYSD
147
DVCGAVVNVR
157
AKGDKIAIWT
167
TECENREAVT
177

HIGRVYKERL
187
GLPPKIVIGY
197
QSHADTATTK
212
NRFVV
Residue
Distance (Å)
TRP56
3.216
ASP90
4.093
PRO100
4.208
MET101
3.141
TRP102
2.446
GLU103
2.762
ARG112
3.706
Residue
Distance (Å)
ASN155
4.104
ARG157
3.126
LYS162
4.597
TRP166
3.624
HIS200
3.663
THR203
4.090
References  Top
REF 1 Design of nucleotide-mimetic and non-nucleotide inhibitors of the translation initiation factor eIF4E: Synthesis, structural and functional characterisation. Eur J Med Chem. 2016 Nov 29;124:200-217.

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