Structure of PDB 4dij Chain A Binding Site BS02

Receptor Information
>4dij Chain A (length=93) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QIPASEQETLVRPKPELLKLLKSVGAQKDTYTMKEVLFYLGQYIMTKRLY
DEKQQHIVYCSNDLLGDLFGVPSFSVKEHRKIYTMIYRNLVVV
Ligand information
Ligand IDBLF
InChIInChI=1S/C31H29Cl2N5O2/c32-23-8-6-21(7-9-23)19-38-20-35-28(22-4-2-1-3-5-22)30(38)27-25-11-10-24(33)18-26(25)36-29(27)31(39)34-12-13-37-14-16-40-17-15-37/h1-11,18,20,36H,12-17,19H2,(H,34,39)
InChIKeyIFORBTVIRBZFON-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Clc1ccc(cc1)Cn3cnc(c2ccccc2)c3c5c4ccc(Cl)cc4nc5C(=O)NCCN6CCOCC6
CACTVS 3.370Clc1ccc(Cn2cnc(c3ccccc3)c2c4c([nH]c5cc(Cl)ccc45)C(=O)NCCN6CCOCC6)cc1
OpenEye OEToolkits 1.7.6c1ccc(cc1)c2c(n(cn2)Cc3ccc(cc3)Cl)c4c5ccc(cc5[nH]c4C(=O)NCCN6CCOCC6)Cl
FormulaC31 H29 Cl2 N5 O2
Name6-chloro-3-[1-(4-chlorobenzyl)-4-phenyl-1H-imidazol-5-yl]-N-[2-(morpholin-4-yl)ethyl]-1H-indole-2-carboxamide
ChEMBLCHEMBL2024323
DrugBank
ZINCZINC000084603293
PDB chain4dij Chain B Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4dij The central valine concept provides an entry in a new class of non peptide inhibitors of the p53-MDM2 interaction.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		M62 Y67
Binding residue
(residue number reindexed from 1)		M45 Y50
Annotation score1
Binding affinityMOAD: ic50=0.03uM
PDBbind-CN: -logKd/Ki=7.52,IC50=0.03uM
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

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Biological Process
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Cellular Component
External links
PDB RCSB:4dij, PDBe:4dij, PDBj:4dij
PDBsum4dij
PubMed22507962
UniProtQ00987|MDM2_HUMAN E3 ubiquitin-protein ligase Mdm2 (Gene Name=MDM2)

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