Structure of PDB 6swq Chain AAA Binding Site BS01

Receptor Information

>6swq Chain AAA (length=127) Species: 9606 (Homo sapiens)

SMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVK
LNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNK
PGDDIVLMAEALEKLFLQKINELPTEE

Ligand information

• Ligand ID: LW5
• InChI: InChI=1S/C23H27FN2O4/c1-14(16-6-4-3-5-7-16)30-21-13-17(12-20(24)22(21)25-15(2)27)23(29)26-18-8-10-19(28)11-9-18/h3-7,12-14,18-19,28H,8-11H2,1-2H3,(H,25,27)(H,26,29)/t14-,18-,19-/m0/s1
• InChIKey: FRBRZGLUFOZRGD-JVPBZIDWSA-N
• SMILES:
  CACTVS 3.385: C[CH](Oc1cc(cc(F)c1NC(C)=O)C(=O)N[CH]2CC[CH](O)CC2)c3ccccc3
  CACTVS 3.385: C[C@H](Oc1cc(cc(F)c1NC(C)=O)C(=O)N[C@H]2CC[C@H](O)CC2)c3ccccc3
  OpenEye OEToolkits 2.0.7: C[C@@H](c1ccccc1)Oc2cc(cc(c2NC(=O)C)F)C(=O)NC3CCC(CC3)O
  OpenEye OEToolkits 2.0.7: CC(c1ccccc1)Oc2cc(cc(c2NC(=O)C)F)C(=O)NC3CCC(CC3)O
• Formula: C23 H27 F N2 O4
• Name: 4-acetamido-3-fluoranyl-~{N}-(4-oxidanylcyclohexyl)-5-[(1~{S})-1-phenylethoxy]benzamide
• ChEMBL: CHEMBL4636881
• PDB chain: 6swq Chain AAA Residue 204

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6swq Selective targeting of BD1 and BD2 of the BET proteins in cancer and immunoinflammation.
• Resolution: 1.601 Å
• Binding residue (original residue number in PDB): W81 F83 V87 L94 N140 I146
• Binding residue (residue number reindexed from 1): W40 F42 V46 L53 N99 I105
• Annotation score: 1
• Binding affinity: BindingDB: IC50=50nM

External links

• PDB: RCSB:6swq, PDBe:6swq, PDBj:6swq
• PDBsum: 6swq
• PubMed: 32193360
• UniProt: O60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)