Structure of PDB 4dij Chain A Binding Site BS01

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 A 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)		L54 G58 I61 F86 V93 H96 I99 Y100
Binding residue
(residue number reindexed from 1)		L37 G41 I44 F69 V76 H79 I82 Y83
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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