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 T00176 Target Info
Target Name Ubiquitin-protein ligase E3 Mdm2 (MDM2)
Synonyms RING-type E3 ubiquitin transferase Mdm2; P53-binding protein Mdm2; Oncoprotein Mdm2; MDM2 protein; Hdm2; E3 ubiquitin-protein ligase Mdm2; Double minute 2 protein
Target Type Clinical trial Target
Gene Name MDM2
Biochemical Class Acyltransferase
UniProt ID
MDM2_HUMAN
Ligand General Information  Top
Ligand Name 4-({6-[(6-Chloro-3-{1-[(4-Chlorophenyl)methyl]-4-(4-Fluorophenyl)-1h-Imidazol-5-Yl}-1h-Indole-2-Carbonyl)oxy]hexyl}amino)-4-Oxobutanoic Acid Ligand Info
Canonical SMILES C1=CC(=CC=C1CN2C=NC(=C2C3=C(NC4=C3C=CC(=C4)Cl)C(=O)OCCCCCCNC(=O)CCC(=O)O)C5=CC=C(C=C5)F)Cl
InChI 1S/C35H33Cl2FN4O5/c36-24-9-5-22(6-10-24)20-42-21-40-32(23-7-12-26(38)13-8-23)34(42)31-27-14-11-25(37)19-28(27)41-33(31)35(46)47-18-4-2-1-3-17-39-29(43)15-16-30(44)45/h5-14,19,21,41H,1-4,15-18,20H2,(H,39,43)(H,44,45)
InChIKey MEJMFPQUMDEAQP-UHFFFAOYSA-N
PubChem Compound ID 126963310
Drug Binding Sites of Target  Top
PDB ID: 5J7F      Structure of MDM2 with low molecular weight inhibitor with aliphatic linker.
Method X-ray diffraction Resolution 2.00 Å Mutation No [1]
PDB Sequence
DGAVTTSQIP
20
ASEQETLVRP
30
KPLLLKLLKS
40
VGAQKDTYTM
50
KEVLFYLGQY
60

IMTKRLYDEK
70
QQHIVYCSND
80
LLGDLFGVPS
90
FSVKEHRKIY
100
TMIYRNLVVV
110

N
Residue
Distance (Å)
VAL14
3.362
THR15
4.590
THR16
3.888
LEU54
2.685
PHE55
3.974
LEU57
3.865
GLY58
3.280
ILE61
3.273
MET62
3.602
Residue
Distance (Å)
TYR67
3.058
GLN72
4.017
PHE86
3.922
PHE91
4.126
VAL93
3.597
HIS96
3.291
ILE99
3.677
TYR100
3.792
ILE103
4.832
PDB ID: 5J7G      Structure of MDM2 with low molecular weight inhibitor with aliphatic linker.
Method X-ray diffraction Resolution 1.85 Å Mutation No [1]
PDB Sequence
MQIPASEQET
26
LVRPKPLLLK
36
LLKSVGAQKD
46
TYTMKEVLFY
56
LGQYIMTKRL
66

YDEKQQHIVY
76
CSNDLLGDLF
86
GVPSFSVKEH
96
RKIYTMIYRN
106
LVVV
Residue
Distance (Å)
LEU54
2.843
PHE55
3.802
LEU57
3.874
GLY58
3.259
ILE61
3.103
MET62
3.789
TYR67
3.070
GLN72
3.654
Residue
Distance (Å)
VAL75
4.846
PHE86
3.834
PHE91
4.089
VAL93
3.254
HIS96
3.521
ILE99
3.681
TYR100
3.848
ILE103
4.821
References  Top
REF 1 1,4,5-Trisubstituted Imidazole-Based p53-MDM2/MDMX Antagonists with Aliphatic Linkers for Conjugation with Biological Carriers. J Med Chem. 2017 May 25;60(10):4234-4244.

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