Structure of PDB 6hdq Chain A Binding Site BS01

Receptor Information

>6hdq Chain A (length=123) Species: 9606 (Homo sapiens)

NPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLN
LPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPG
DDIVLMAEALEKLFLQKINELPT

Ligand information

• Ligand ID: FZE
• InChI: InChI=1S/C30H37F2N5O/c1-17-11-20(15-33-14-17)24-16-34-28(27-23(24)12-18(2)29(38)37-27)36-26-13-21-4-6-25(35-21)22(26)5-3-19-7-9-30(31,32)10-8-19/h11-12,14-16,19,21-22,25-26,35H,3-10,13H2,1-2H3,(H,34,36)(H,37,38)/t21-,22-,25+,26-/m1/s1
• InChIKey: XSDXNVMLXLEGSP-ULDOEVFSSA-N
• SMILES:
  CACTVS 3.385: Cc1cncc(c1)c2cnc(N[CH]3C[CH]4CC[CH](N4)[CH]3CCC5CCC(F)(F)CC5)c6NC(=O)C(=Cc26)C
  CACTVS 3.385: Cc1cncc(c1)c2cnc(N[C@@H]3C[C@H]4CC[C@H](N4)[C@H]3CCC5CCC(F)(F)CC5)c6NC(=O)C(=Cc26)C
  OpenEye OEToolkits 2.0.6: Cc1cc(cnc1)c2cnc(c3c2C=C(C(=O)N3)C)NC4CC5CCC(C4CCC6CCC(CC6)(F)F)N5
  OpenEye OEToolkits 2.0.6: Cc1cc(cnc1)c2cnc(c3c2C=C(C(=O)N3)C)N[C@@H]4C[C@H]5CC[C@@H]([C@H]4CCC6CCC(CC6)(F)F)N5
• Formula: C30 H37 F2 N5 O
• Name: 8-(((1R,2R,3R,5S)-2-(2-(4,4-difluorocyclohexyl)ethyl)-8-azabicyclo[3.2.1]octan-3-yl)amino)-3-methyl-5-(5-methylpyridin-3-yl)-1,7-naphthyridin-2(1H)-one
• ChEMBL: CHEMBL4242484
• PDB chain: 6hdq Chain A Residue 202

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6hdq Aiming to Miss a Moving Target: Bromo and Extra Terminal Domain (BET) Selectivity in Constrained ATAD2 Inhibitors.
• Resolution: 1.7 Å
• Binding residue (original residue number in PDB): W81 P82 L92
• Binding residue (residue number reindexed from 1): W38 P39 L49
• Annotation score: 1
• Binding affinity: MOAD: ic50=5.01uM
  PDBbind-CN: -logKd/Ki=7.00,IC50=0.1uM
  BindingDB: IC50=5012nM

External links

• PDB: RCSB:6hdq, PDBe:6hdq, PDBj:6hdq
• PDBsum: 6hdq
• PubMed: 30226378
• UniProt: O60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)