Structure of PDB 5lj2 Chain A Binding Site BS01

Receptor Information

>5lj2 Chain A (length=127) Species: 9606 (Homo sapiens)

SMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVK
LNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNK
PGDDIVLMAEALEKLFLQKINELPTEE

Ligand information

• Ligand ID: 6XW
• InChI: InChI=1S/C25H32N6O4S/c1-15-8-19-20(17-9-18(26)11-28-10-17)12-29-24(23(19)31-25(15)32)30-21-2-5-27-13-22(21)35-14-16-3-6-36(33,34)7-4-16/h8-12,16,21-22,27H,2-7,13-14,26H2,1H3,(H,29,30)(H,31,32)/t21-,22-/m1/s1
• InChIKey: BTPIXSXGFYUFSV-FGZHOGPDSA-N
• SMILES:
  CACTVS 3.385: CC1=Cc2c(NC1=O)c(N[C@@H]3CCNC[C@H]3OCC4CC[S](=O)(=O)CC4)ncc2c5cncc(N)c5
  OpenEye OEToolkits 2.0.5: CC1=Cc2c(cnc(c2NC1=O)NC3CCNCC3OCC4CCS(=O)(=O)CC4)c5cc(cnc5)N
  OpenEye OEToolkits 2.0.5: CC1=Cc2c(cnc(c2NC1=O)N[C@@H]3CCNC[C@H]3OCC4CCS(=O)(=O)CC4)c5cc(cnc5)N
  CACTVS 3.385: CC1=Cc2c(NC1=O)c(N[CH]3CCNC[CH]3OCC4CC[S](=O)(=O)CC4)ncc2c5cncc(N)c5
• Formula: C25 H32 N6 O4 S
• Name: 5-(5-aminopyridin-3-yl)-8-(((3R,4R)-3-((1,1-dioxidotetrahydro-2H-thiopyran-4-yl)methoxy)piperidin-4-yl)amino)-3-methyl-1,7-naphthyridin-2(1H)-one
• ZINC: ZINC000584904915
• PDB chain: 5lj2 Chain A Residue 204

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5lj2 A Chemical Probe for the ATAD2 Bromodomain.
• Resolution: 1.19 Å
• Binding residue (original residue number in PDB): W81 P82 L92 N140 D144 I146
• Binding residue (residue number reindexed from 1): W40 P41 L51 N99 D103 I105
• Annotation score: 1
• Binding affinity: MOAD: ic50=10uM
  PDBbind-CN: -logKd/Ki=5.00,IC50=10uM

External links

• PDB: RCSB:5lj2, PDBe:5lj2, PDBj:5lj2
• PDBsum: 5lj2
• PubMed: 27530368
• UniProt: O60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)