Structure of PDB 5vom Chain B Binding Site BS01

Receptor Information

>5vom Chain B (length=126) Species: 9606 (Homo sapiens)

NANPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVK
LNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNK
PGDDIVLMAEALEKLFLQKINELPTE

Ligand information

• Ligand ID: 9GY
• InChI: InChI=1S/C24H23N3O4/c1-15-14-26(24(30)22-8-5-11-31-22)21-13-18(9-10-20(21)27(15)16(2)28)17-6-4-7-19(12-17)23(29)25-3/h4-13,15H,14H2,1-3H3,(H,25,29)/t15-/m0/s1
• InChIKey: BNLUHUAAWOCZIZ-HNNXBMFYSA-N
• SMILES:
  OpenEye OEToolkits 2.0.6: CC1CN(c2cc(ccc2N1C(=O)C)c3cccc(c3)C(=O)NC)C(=O)c4ccco4
  CACTVS 3.385: CNC(=O)c1cccc(c1)c2ccc3N([CH](C)CN(C(=O)c4occc4)c3c2)C(C)=O
  OpenEye OEToolkits 2.0.6: C[C@H]1CN(c2cc(ccc2N1C(=O)C)c3cccc(c3)C(=O)NC)C(=O)c4ccco4
  ACDLabs 12.01: CNC(=O)c1cccc(c1)c3cc2N(CC(N(c2cc3)C(=O)C)C)C(=O)c4ccco4
  CACTVS 3.385: CNC(=O)c1cccc(c1)c2ccc3N([C@@H](C)CN(C(=O)c4occc4)c3c2)C(C)=O
• Formula: C24 H23 N3 O4
• Name: 3-[(2S)-1-acetyl-4-(furan-2-carbonyl)-2-methyl-1,2,3,4-tetrahydroquinoxalin-6-yl]-N-methylbenzamide
• ChEMBL: CHEMBL4203897
• PDB chain: 5vom Chain B Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5vom Design and Optimization of Benzopiperazines as Potent Inhibitors of BET Bromodomains.
• Resolution: 1.67 Å
• Binding residue (original residue number in PDB): W81 P82 L92 Y139 N140 I146
• Binding residue (residue number reindexed from 1): W40 P41 L51 Y98 N99 I105
• Annotation score: 1
• Binding affinity: MOAD: ic50=0.79uM
  BindingDB: IC50=790nM

External links

• PDB: RCSB:5vom, PDBe:5vom, PDBj:5vom
• PDBsum: 5vom
• PubMed: 28835800
• UniProt: O60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)