Structure of PDB 3tj2 Chain A Binding Site BS01

Receptor Information

>3tj2 Chain A (length=90) Species: 9606 (Homo sapiens)

ASEQETLVRPKPLLLKLLKSVGAQKDTYTMKEVLFYLGQYIMTKRLYDEK
QQHIVYCSNDLLGDLFGVPSFSVKEHRKIYTMIYRNLVVV

Ligand information

• Ligand ID: TJ2
• InChI: InChI=1S/C23H23Cl2N3O4/c1-23(2,3)27-21(30)20(28(12-29)11-13-4-6-14(24)7-5-13)18-16-9-8-15(25)10-17(16)26-19(18)22(31)32/h4-10,12,20,26H,11H2,1-3H3,(H,27,30)(H,31,32)/t20-/m0/s1
• InChIKey: ZAOJHZGIRKVCBH-FQEVSTJZSA-N
• SMILES:
  OpenEye OEToolkits 1.7.2: CC(C)(C)NC(=O)[C@H](c1c2ccc(cc2[nH]c1C(=O)O)Cl)N(Cc3ccc(cc3)Cl)C=O
  CACTVS 3.370: CC(C)(C)NC(=O)[C@@H](N(Cc1ccc(Cl)cc1)C=O)c2c([nH]c3cc(Cl)ccc23)C(O)=O
  OpenEye OEToolkits 1.7.2: CC(C)(C)NC(=O)C(c1c2ccc(cc2[nH]c1C(=O)O)Cl)N(Cc3ccc(cc3)Cl)C=O
  CACTVS 3.370: CC(C)(C)NC(=O)[CH](N(Cc1ccc(Cl)cc1)C=O)c2c([nH]c3cc(Cl)ccc23)C(O)=O
  ACDLabs 12.01: Clc1ccc(cc1)CN(C=O)C(c3c2ccc(Cl)cc2nc3C(=O)O)C(=O)NC(C)(C)C
• Formula: C23 H23 Cl2 N3 O4
• Name: 3-{(1S)-2-(tert-butylamino)-1-[(4-chlorobenzyl)(formyl)amino]-2-oxoethyl}-6-chloro-1H-indole-2-carboxylic acid
• ChEMBL: CHEMBL4566706
• ZINC: ZINC000095920980
• PDB chain: 3tj2 Chain A Residue 1

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3tj2 Ugi Multicomponent Reaction Derived p53-Mdm2 Antagonists
• Resolution: 2.1 Å
• Binding residue (original residue number in PDB): L54 G58 I61 Y67 F86 F91 V93 H96 I99 Y100
• Binding residue (residue number reindexed from 1): L34 G38 I41 Y47 F66 F71 V73 H76 I79 Y80
• Annotation score: 1
• Binding affinity: BindingDB: Ki=400nM

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

External links

• PDB: RCSB:3tj2, PDBe:3tj2, PDBj:3tj2
• PDBsum: 3tj2
• UniProt: Q00987|MDM2_HUMAN E3 ubiquitin-protein ligase Mdm2 (Gene Name=MDM2)