Structure of PDB 3tu1 Chain A Binding Site BS01

Receptor Information

>3tu1 Chain A (length=93) Species: 9606 (Homo sapiens)

QIPASEQETLVRPKPLLLKLLKSVGAQKDTYTMKEVLFYLGQYIMTKRLY
DEKQQHIVYCSNDLLGDLFGVPSFSVKEHRKIYTMIYRNLVVV

Ligand information

• Ligand ID: 07G
• InChI: InChI=1S/C23H22ClF2N3O4/c1-23(2,3)28-21(31)20(29(11-30)10-12-4-7-15(25)16(26)8-12)18-14-6-5-13(24)9-17(14)27-19(18)22(32)33/h4-9,11,20,27H,10H2,1-3H3,(H,28,31)(H,32,33)/t20-/m0/s1
• InChIKey: AGRQHAQMUFKJFC-FQEVSTJZSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: CC(C)(C)NC(=O)C(c1c2ccc(cc2[nH]c1C(=O)O)Cl)N(Cc3ccc(c(c3)F)F)C=O
  CACTVS 3.385: CC(C)(C)NC(=O)[C@@H](N(Cc1ccc(F)c(F)c1)C=O)c2c([nH]c3cc(Cl)ccc23)C(O)=O
  CACTVS 3.385: CC(C)(C)NC(=O)[CH](N(Cc1ccc(F)c(F)c1)C=O)c2c([nH]c3cc(Cl)ccc23)C(O)=O
  ACDLabs 12.01: CC(C)(C)NC(=O)C(c1c2ccc(Cl)cc2[NH]c1C(=O)O)N(C=O)Cc1ccc(F)c(F)c1
• Formula: C23 H22 Cl F2 N3 O4
• Name: 3-[(1S)-2-(tert-butylamino)-1-{N-[(3,4-difluorophenyl)methyl]formamido}-2-oxoethyl]-6-chloro-1H-indole-2-carboxylic acid
• PDB chain: 3tu1 Chain A Residue 1

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3tu1 Exhaustive Fluorine Scanning toward Potent p53-Mdm2 Antagonists.
• Resolution: 1.603 Å
• Binding residue (original residue number in PDB): L54 G58 I61 M62 V93 H96 I99
• Binding residue (residue number reindexed from 1): L37 G41 I44 M45 V76 H79 I82
• Annotation score: 1
• Binding affinity: MOAD: Ki=0.25uM
  PDBbind-CN: -logKd/Ki=6.60,Ki=0.25uM

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:3tu1, PDBe:3tu1, PDBj:3tu1
• PDBsum: 3tu1
• PubMed: 21954050
• UniProt: Q00987|MDM2_HUMAN E3 ubiquitin-protein ligase Mdm2 (Gene Name=MDM2)