Structure of PDB 7juo Chain E Binding Site BS02

Receptor Information

>7juo Chain E (length=113) Species: 9606 (Homo sapiens)

IFKPEELRQALMPTLEALYRQDPESLPFRQPVDPQLLGIPDYFDIVKNPM
DLSTIKRKLDTGQYQEPWQYVDDVWLMFNNAWLYNRKTSRVYKFCSKLAE
VFEQEIDPVMQSL

Ligand information

• Ligand ID: YF2
• InChI: InChI=1S/C30H28N6O3S/c1-4-40(38,39)34-24-17-20(23-19-35(3)28-21(23)11-15-33-29(28)37)18-25-22(24)12-16-36(25)30(2,26-9-5-7-13-31-26)27-10-6-8-14-32-27/h5-19,34H,4H2,1-3H3,(H,33,37)
• InChIKey: LMLIBNUOIWAJFC-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: CCS(=O)(=O)Nc1cc(cc2c1ccn2C(C)(c3ccccn3)c4ccccn4)c5cn(c6c5C=CNC6=O)C
  ACDLabs 12.01: CC(n1ccc2c1cc(cc2NS(CC)(=O)=O)c3cn(C)c4c3C=CNC4=O)(c5ccccn5)c6ncccc6
  CACTVS 3.385: CC[S](=O)(=O)Nc1cc(cc2n(ccc12)C(C)(c3ccccn3)c4ccccn4)c5cn(C)c6C(=O)NC=Cc56
• Formula: C30 H28 N6 O3 S
• Name: N-{1-[1,1-di(pyridin-2-yl)ethyl]-6-(1-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl)-1H-indol-4-yl}ethanesulfonamide
• ChEMBL: CHEMBL4648912
• PDB chain: 7juo Chain E Residue 1201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7juo XP-524 is a dual-BET/EP300 inhibitor that represses oncogenic KRAS and potentiates immune checkpoint inhibition in pancreatic cancer.
• Resolution: 2.2 Å
• Binding residue (original residue number in PDB): P1110 F1111 P1114 V1115 L1120 N1168 R1173 V1174
• Binding residue (residue number reindexed from 1): P27 F28 P31 V32 L37 N85 R90 V91
• Annotation score: 1
• Binding affinity: BindingDB: Kd=<1.000000nM

Enzymatic activity

• Enzyme Commision number: 2.3.1.-
  2.3.1.48: histone acetyltransferase.

Gene Ontology

Molecular Function

• GO:0004402 histone acetyltransferase activity

Biological Process

• GO:0006355 regulation of DNA-templated transcription

External links

• PDB: RCSB:7juo, PDBe:7juo, PDBj:7juo
• PDBsum: 7juo
• PubMed: 35064087
• UniProt: Q92793|CBP_HUMAN CREB-binding protein (Gene Name=CREBBP)