Structure of PDB 7na1 Chain A Binding Site BS01

Receptor Information

>7na1 Chain A (length=89) Species: 9606 (Homo sapiens)

QETLVRPKPLLLKLLKSVGAQKDTYTMKEVLYYLGQYIMTKRLYDEKQQH
IVHCSNDLLGDLFGVPSFSVKEHRKIYTMIYRNLVVVNQ

Ligand information

• Ligand ID: 1GI
• InChI: InChI=1S/C26H22ClN5O2S/c1-14(16-4-5-16)28-22-21-23(30-24(29-22)26(33)34)31-25(18-6-9-20-17(12-18)10-11-35-20)32(21)13-15-2-7-19(27)8-3-15/h2-3,6-12,14,16H,4-5,13H2,1H3,(H,33,34)(H,28,29,30)/t14-/m1/s1
• InChIKey: VYDVBUHEXZQWED-CQSZACIVSA-N
• SMILES:
  CACTVS 3.385: C[C@@H](Nc1nc(nc2nc(n(Cc3ccc(Cl)cc3)c12)c4ccc5sccc5c4)C(O)=O)C6CC6
  OpenEye OEToolkits 2.0.7: CC(C1CC1)Nc2c3c(nc(n3Cc4ccc(cc4)Cl)c5ccc6c(c5)ccs6)nc(n2)C(=O)O
  OpenEye OEToolkits 2.0.7: C[C@H](C1CC1)Nc2c3c(nc(n3Cc4ccc(cc4)Cl)c5ccc6c(c5)ccs6)nc(n2)C(=O)O
  ACDLabs 12.01: O=C(O)c1nc2nc(c3cc4ccsc4cc3)n(Cc3ccc(Cl)cc3)c2c(NC(C)C2CC2)n1
  CACTVS 3.385: C[CH](Nc1nc(nc2nc(n(Cc3ccc(Cl)cc3)c12)c4ccc5sccc5c4)C(O)=O)C6CC6
• Formula: C26 H22 Cl N5 O2 S
• Name: 8-(1-benzothiophen-5-yl)-7-[(4-chlorophenyl)methyl]-6-{[(1R)-1-cyclopropylethyl]amino}-7H-purine-2-carboxylic acid
• ChEMBL: CHEMBL5084175
• PDB chain: 7na1 Chain A Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7na1 Discovery of MK-4688 : an Efficient Inhibitor of the HDM2-p53 Protein-Protein Interaction.
• Resolution: 2.3 Å
• Binding residue (original residue number in PDB): L54 Y67 V93 K94 H96 I99
• Binding residue (residue number reindexed from 1): L31 Y44 V70 K71 H73 I76
• Annotation score: 1

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:7na1, PDBe:7na1, PDBj:7na1
• PDBsum: 7na1
• PubMed: 34714078
• UniProt: Q00987|MDM2_HUMAN E3 ubiquitin-protein ligase Mdm2 (Gene Name=MDM2)