Structure of PDB 7b4d Chain A Binding Site BS03

Receptor Information

>7b4d Chain A (length=197) Species: 9606 (Homo sapiens)

SSSVPSQKTYQGSYGFRLGFLHSGTAKSVTCTYSPALNKMFCQLAKTCPV
QLWVDSTPPPGTRVRAMAIYKQSQHMTEVVRRCPHHERCDGLAPPQHLIR
VEGNLRVEYLDDRNTFRHSVVVPYEPPEVGSDCTTIHYNYMCNRSCMGGM
NRRPILTIITLEDSSGNLLGRNSFEVCVCACPGRDRRTEEENLRKKG

Ligand information

• Ligand ID: QNN
• InChI: InChI=1S/C8H13NO/c1-6-8(10)7-2-4-9(6)5-3-7/h6-7H,2-5H2,1H3/t6-/m0/s1
• InChIKey: LGOHLIRGPFPGKT-LURJTMIESA-N
• SMILES:
  CACTVS 3.385: C[CH]1N2CCC(CC2)C1=O
  OpenEye OEToolkits 2.0.7: CC1C(=O)C2CCN1CC2
  OpenEye OEToolkits 2.0.7: C[C@H]1C(=O)C2CCN1CC2
  CACTVS 3.385: C[C@@H]1N2CCC(CC2)C1=O
• Formula: C8 H13 N O
• Name: (2~{S})-2-methyl-1-azabicyclo[2.2.2]octan-3-one
• ZINC: ZINC000039217046
• PDB chain: 7b4d Chain A Residue 302

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7b4d Structural basis of reactivation of oncogenic p53 mutants by a small molecule: methylene quinuclidinone (MQ).
• Resolution: 1.85 Å
• Binding residue (original residue number in PDB): L114 C124
• Binding residue (residue number reindexed from 1): L21 C31
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0000976 transcription cis-regulatory region binding
• GO:0003677 DNA binding
• GO:0003700 DNA-binding transcription factor activity

Biological Process

• GO:0006355 regulation of DNA-templated transcription
• GO:0006915 apoptotic process

Cellular Component

• GO:0005634 nucleus

External links

• PDB: RCSB:7b4d, PDBe:7b4d, PDBj:7b4d
• PDBsum: 7b4d
• PubMed: 34862374
• UniProt: P04637|P53_HUMAN Cellular tumor antigen p53 (Gene Name=TP53)