Structure of PDB 6xv3 Chain D Binding Site BS01

Receptor Information

>6xv3 Chain D (length=127) Species: 9606 (Homo sapiens)

SMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVK
LNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNK
PGDDIVLMAEALEKLFLQKINELPTEE

Ligand information

• Ligand ID: O2B
• InChI: InChI=1S/C28H33N9O/c1-17(2)30-26-28-34-33-20(5)36(28)15-23(31-26)27-32-22-14-29-25(35-11-12-38-16-18(35)3)13-24(22)37(27)19(4)21-9-7-6-8-10-21/h6-10,13-15,17-19H,11-12,16H2,1-5H3,(H,30,31)/t18-,19-/m0/s1
• InChIKey: PPMNCASBGOVBMV-OALUTQOASA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: Cc1nnc2n1cc(nc2NC(C)C)c3nc4cnc(cc4n3[C@@H](C)c5ccccc5)N6CCOC[C@@H]6C
  CACTVS 3.385: CC(C)Nc1nc(cn2c(C)nnc12)c3nc4cnc(cc4n3[CH](C)c5ccccc5)N6CCOC[CH]6C
  CACTVS 3.385: CC(C)Nc1nc(cn2c(C)nnc12)c3nc4cnc(cc4n3[C@@H](C)c5ccccc5)N6CCOC[C@@H]6C
  OpenEye OEToolkits 2.0.7: Cc1nnc2n1cc(nc2NC(C)C)c3nc4cnc(cc4n3C(C)c5ccccc5)N6CCOCC6C
• Formula: C28 H33 N9 O
• Name: 3-methyl-6-[6-[(3~{S})-3-methylmorpholin-4-yl]-1-[(1~{S})-1-phenylethyl]imidazo[4,5-c]pyridin-2-yl]-~{N}-propan-2-yl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine
• ChEMBL: CHEMBL3959056
• PDB chain: 6xv3 Chain D Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6xv3 PI by NMR: Probing CH-pi Interactions in Protein-Ligand Complexes by NMR Spectroscopy.
• Resolution: 1.47 Å
• Binding residue (original residue number in PDB): W81 P82 V87 L92 N140
• Binding residue (residue number reindexed from 1): W40 P41 V46 L51 N99
• Annotation score: 1

External links

• PDB: RCSB:6xv3, PDBe:6xv3, PDBj:6xv3
• PDBsum: 6xv3
• PubMed: 32421895
• UniProt: O60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)