Structure of PDB 4o72 Chain A Binding Site BS01

Receptor Information

>4o72 Chain A (length=127) Species: 9606 (Homo sapiens)

SMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVK
LNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNK
PGDDIVLMAEALEKLFLQKINELPTEE

Ligand information

• Ligand ID: 2R4
• InChI: InChI=1S/C25H19NO3S/c27-21-15-23(26-11-13-28-14-12-26)29-24-17(6-3-9-20(21)24)19-8-4-7-18-16-5-1-2-10-22(16)30-25(18)19/h1-10,15H,11-14H2
• InChIKey: JAMULYFATHSZJM-UHFFFAOYSA-N
• SMILES:
  ACDLabs 12.01: O=C5c6cccc(c2cccc1c3c(sc12)cccc3)c6OC(N4CCOCC4)=C5
  CACTVS 3.385: O=C1C=C(Oc2c1cccc2c3cccc4c3sc5ccccc45)N6CCOCC6
  OpenEye OEToolkits 1.7.6: c1ccc2c(c1)c3cccc(c3s2)c4cccc5c4OC(=CC5=O)N6CCOCC6
• Formula: C25 H19 N O3 S
• Name: 8-(dibenzo[b,d]thiophen-4-yl)-2-(morpholin-4-yl)-4H-chromen-4-one;
  NU7441
• ChEMBL: CHEMBL188678
• ZINC: ZINC000003938693
• PDB chain: 4o72 Chain A Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4o72 Acetyl-lysine Binding Site of Bromodomain-Containing Protein 4 (BRD4) Interacts with Diverse Kinase Inhibitors.
• Resolution: 1.4 Å
• Binding residue (original residue number in PDB): W81 P82 F83 V87 L92 N140 I146
• Binding residue (residue number reindexed from 1): W40 P41 F42 V46 L51 N99 I105
• Annotation score: 1
• Binding affinity: MOAD: ic50=1uM
  PDBbind-CN: -logKd/Ki=6.00,IC50=1.0uM
  BindingDB: IC50=1000nM

External links

• PDB: RCSB:4o72, PDBe:4o72, PDBj:4o72
• PDBsum: 4o72
• PubMed: 24568369
• UniProt: O60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)