Structure of PDB 8k14 Chain A Binding Site BS01

Receptor Information

>8k14 Chain A (length=131) Species: 9606 (Homo sapiens)

LVPRGSNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPV
DAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCY
IYNKPGDDIVLMAEALEKLFLQKINELPTEE

Ligand information

• Ligand ID: VFI
• InChI: InChI=1S/C25H24N4O2/c1-14-24(16(3)31-28-14)20-11-21-19(12-23(20)30-5)25-22(13-26-21)27-17(4)29(25)15(2)18-9-7-6-8-10-18/h6-13,15H,1-5H3/t15-/m1/s1
• InChIKey: LJVBCQJBIHMYGJ-OAHLLOKOSA-N
• SMILES:
  CACTVS 3.385: COc1cc2c(cc1c3c(C)onc3C)ncc4nc(C)n([CH](C)c5ccccc5)c24
  OpenEye OEToolkits 2.0.7: Cc1c(c(on1)C)c2cc3c(cc2OC)c4c(cn3)nc(n4C(C)c5ccccc5)C
  CACTVS 3.385: COc1cc2c(cc1c3c(C)onc3C)ncc4nc(C)n([C@H](C)c5ccccc5)c24
• Formula: C25 H24 N4 O2
• Name: 4-[8-methoxy-2-methyl-1-(1-phenylethyl)imidazo[4,5-c]quinolin-7-yl]-3,5-dimethyl-1,2-oxazole
• PDB chain: 8k14 Chain A Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8k14 Discovery of (R)-4-(8-methoxy-2-methyl-1-(1-phenylethy)-1H-imidazo[4,5-c]quinnolin-7-yl)-3,5-dimethylisoxazole as a potent and selective BET inhibitor for treatment of acute myeloid leukemia (AML) guided by FEP calculation.
• Resolution: 1.28 Å
• Binding residue (original residue number in PDB): W81 F83 L92 Y139 D145 I146 M149
• Binding residue (residue number reindexed from 1): W44 F46 L55 Y102 D108 I109 M112
• Annotation score: 1

External links

• PDB: RCSB:8k14, PDBe:8k14, PDBj:8k14
• PDBsum: 8k14
• PubMed: 37992518
• UniProt: O60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)