Structure of PDB 5hrw Chain A Binding Site BS01

Receptor Information

>5hrw Chain A (length=110) Species: 9606 (Homo sapiens)

YMTPMQQKLNEVYEAVKNYTDKRGRRLSAIFLRLPSRSELPDYYLTIKKP
MDMEKIRSHMMANKYQDIDSMVEDFVMMFNNACTYNEPESLIYKDALVLH
KVLLETRRDL

Ligand information

• Ligand ID: 64E
• InChI: InChI=1S/C13H12N2O2/c1-2-5-10-11-8-6-3-4-7-9(8)13(16)17-12(11)15-14-10/h3-4,6-7H,2,5H2,1H3,(H,14,15)
• InChIKey: URRDWILHXUGXPV-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 2.0.4: CCCc1c-2c([nH]n1)OC(=O)c3c2cccc3
  CACTVS 3.385: CCCc1n[nH]c2OC(=O)c3ccccc3c12
  ACDLabs 12.01: c12c(nnc1OC(c3c2cccc3)=O)CCC
• Formula: C13 H12 N2 O2
• Name: 1-propylisochromeno[3,4-c]pyrazol-5(3H)-one
• ChEMBL: CHEMBL3904183
• ZINC: ZINC000584905317
• PDB chain: 5hrw Chain A Residue 801

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5hrw Discovery and Optimization of a Selective Ligand for the Switch/Sucrose Nonfermenting-Related Bromodomains of Polybromo Protein-1 by the Use of Virtual Screening and Hydration Analysis.
• Resolution: 1.8 Å
• Binding residue (original residue number in PDB): I683 F684 L687 Y696 M704 A735 I745
• Binding residue (residue number reindexed from 1): I30 F31 L34 Y43 M51 A82 I92
• Annotation score: 1
• Binding affinity: PDBbind-CN: -logKd/Ki=5.48,Kd=3.3uM

Gene Ontology

Biological Process

• GO:0006338 chromatin remodeling

Cellular Component

• GO:0016586 RSC-type complex

External links

• PDB: RCSB:5hrw, PDBe:5hrw, PDBj:5hrw
• PDBsum: 5hrw
• PubMed: 27617704
• UniProt: Q86U86|PB1_HUMAN Protein polybromo-1 (Gene Name=PBRM1)