Structure of PDB 6q9o Chain A Binding Site BS01

Receptor Information

>6q9o Chain A (length=94) Species: 9606 (Homo sapiens)

SQIPASEQETLVRPKPLLLKLLKSVGAQKDTYTMKEVLFYLGQYIMTKRL
YDEKQQHIVYCSNDLLGDLFGVPSFSVKEHRKIYTMIYRNLVVV

Ligand information

• Ligand ID: HU8
• InChI: InChI=1S/C28H30Cl2FN7O/c1-28(2,3)33-23(39)14-17-9-11-19(29)15-22(17)38-25(18-10-12-21(31)20(30)13-18)24(26-34-36-37-35-26)32-27(38)16-7-5-4-6-8-16/h9-13,15-16H,4-8,14H2,1-3H3,(H,33,39)(H,34,35,36,37)
• InChIKey: SFBXQXHCYMXGGU-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 2.0.6: CC(C)(C)NC(=O)Cc1ccc(cc1n2c(c(nc2C3CCCCC3)c4[nH]nnn4)c5ccc(c(c5)Cl)F)Cl
  CACTVS 3.385: CC(C)(C)NC(=O)Cc1ccc(Cl)cc1n2c(nc(c3[nH]nnn3)c2c4ccc(F)c(Cl)c4)C5CCCCC5
• Formula: C28 H30 Cl2 F N7 O
• Name: ~{N}-~{tert}-butyl-2-[4-chloranyl-2-[5-(3-chloranyl-4-fluoranyl-phenyl)-2-cyclohexyl-4-(1~{H}-1,2,3,4-tetrazol-5-yl)imidazol-1-yl]phenyl]ethanamide
• PDB chain: 6q9o Chain A Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6q9o Structural States of Hdm2 and HdmX: X-ray Elucidation of Adaptations and Binding Interactions for Different Chemical Compound Classes.
• Resolution: 1.21 Å
• Binding residue (original residue number in PDB): L54 F55 G58 I61 M62 F91 V93 H96 I99
• Binding residue (residue number reindexed from 1): L38 F39 G42 I45 M46 F75 V77 H80 I83
• Annotation score: 1
• Binding affinity: MOAD: ic50=3.4nM
  PDBbind-CN: -logKd/Ki=8.47,IC50=3.4nM

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:6q9o, PDBe:6q9o, PDBj:6q9o
• PDBsum: 6q9o
• PubMed: 31066983
• UniProt: Q00987|MDM2_HUMAN E3 ubiquitin-protein ligase Mdm2 (Gene Name=MDM2)