Structure of PDB 5j7f Chain D Binding Site BS02

Receptor Information
>5j7f Chain D (length=99) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GAVTTSQIPASEQETLVRPKPLLLKLLKSVGAQKDTYTMKEVLFYLGQYI
MTKRLYDEKQQHIVYCSNDLLGDLFGVPSFSVKEHRKIYTMIYRNLVVV
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 chain5j7f Chain D Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB5j7f 1,4,5-Trisubstituted Imidazole-Based p53-MDM2/MDMX Antagonists with Aliphatic Linkers for Conjugation with Biological Carriers.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		V14 L54 L57 G58 I61 Y67 V93 H96 I99 Y100
Binding residue
(residue number reindexed from 1)		V3 L43 L46 G47 I50 Y56 V82 H85 I88 Y89
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:5j7f, PDBe:5j7f, PDBj:5j7f
PDBsum5j7f
PubMed28482147
UniProtQ00987|MDM2_HUMAN E3 ubiquitin-protein ligase Mdm2 (Gene Name=MDM2)

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