Structure of PDB 5j7g Chain A Binding Site BS02

Receptor Information
>5j7g Chain A (length=94) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MQIPASEQETLVRPKPLLLKLLKSVGAQKDTYTMKEVLFYLGQYIMTKRL
YDEKQQHIVYCSNDLLGDLFGVPSFSVKEHRKIYTMIYRNLVVV
Ligand information
Ligand ID6GG
InChIInChI=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)
InChIKeyMEJMFPQUMDEAQP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4c1cc(ccc1Cn2cnc(c2c3c4ccc(cc4[nH]c3C(=O)OCCCCCCNC(=O)CCC(=O)O)Cl)c5ccc(cc5)F)Cl
CACTVS 3.385OC(=O)CCC(=O)NCCCCCCOC(=O)c1[nH]c2cc(Cl)ccc2c1c3n(Cc4ccc(Cl)cc4)cnc3c5ccc(F)cc5
ACDLabs 12.01O=C(O)CCC(NCCCCCCOC(c2nc1cc(Cl)ccc1c2c4n(Cc3ccc(Cl)cc3)cnc4c5ccc(F)cc5)=O)=O
FormulaC35 H33 Cl2 F N4 O5
Name4-({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
ChEMBLCHEMBL4093959
DrugBank
ZINC
PDB chain5j7g Chain B Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB5j7g 1,4,5-Trisubstituted Imidazole-Based p53-MDM2/MDMX Antagonists with Aliphatic Linkers for Conjugation with Biological Carriers.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		Y67 Q72
Binding residue
(residue number reindexed from 1)		Y51 Q56
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.24,IC50=0.058uM
BindingDB: Ki=58nM
Enzymatic activity
Enzyme Commision number 2.3.2.27: RING-type E3 ubiquitin transferase.
Gene Ontology
Biological Process
GO:0043066 negative regulation of apoptotic process
GO:0051726 regulation of cell cycle
Cellular Component
GO:0005634 nucleus

View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:5j7g, PDBe:5j7g, PDBj:5j7g
PDBsum5j7g
PubMed28482147
UniProtQ00987|MDM2_HUMAN E3 ubiquitin-protein ligase Mdm2 (Gene Name=MDM2)

[Back to BioLiP]