Structure of PDB 6yqo Chain A Binding Site BS01

Receptor Information

>6yqo Chain A (length=127) Species: 9606 (Homo sapiens)

SMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVK
LNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNK
PGDDIVLMAEALEKLFLQKINELPTEE

Ligand information

• Ligand ID: P8Q
• InChI: InChI=1S/C33H36ClN7O4S/c1-19-20(2)46-33-30(19)31(22-10-12-23(34)13-11-22)37-26(32-39-38-21(3)41(32)33)18-29(44)36-25-16-14-24(15-17-25)35-27(42)8-6-4-5-7-9-28(43)40-45/h10-17,26,45H,4-9,18H2,1-3H3,(H,35,42)(H,36,44)(H,40,43)/t26-/m0/s1
• InChIKey: CKKMTTRRFWJCCL-SANMLTNESA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: Cc1c(sc-2c1C(=N[C@H](c3n2c(nn3)C)CC(=O)Nc4ccc(cc4)NC(=O)CCCCCCC(=O)NO)c5ccc(cc5)Cl)C
  OpenEye OEToolkits 2.0.7: Cc1c(sc-2c1C(=NC(c3n2c(nn3)C)CC(=O)Nc4ccc(cc4)NC(=O)CCCCCCC(=O)NO)c5ccc(cc5)Cl)C
  CACTVS 3.385: Cc1sc2n3c(C)nnc3[CH](CC(=O)Nc4ccc(NC(=O)CCCCCCC(=O)NO)cc4)N=C(c5ccc(Cl)cc5)c2c1C
  CACTVS 3.385: Cc1sc2n3c(C)nnc3[C@H](CC(=O)Nc4ccc(NC(=O)CCCCCCC(=O)NO)cc4)N=C(c5ccc(Cl)cc5)c2c1C
• Formula: C33 H36 Cl N7 O4 S
• Name: (S)-N1-(4-(2-(4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)acetamido)phenyl)-N8-hydroxyoctanediamide;
  TW12
• ChEMBL: CHEMBL5187070
• PDB chain: 6yqo Chain A Residue 204

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6yqo Characterization of a dual BET/HDAC inhibitor for treatment of pancreatic ductal adenocarcinoma.
• Resolution: 1.07 Å
• Binding residue (original residue number in PDB): W81 P82 L92 L94 N140 I146 M149
• Binding residue (residue number reindexed from 1): W40 P41 L51 L53 N99 I105 M108
• Annotation score: 1
• Binding affinity: MOAD: ic50=4.53uM

External links

• PDB: RCSB:6yqo, PDBe:6yqo, PDBj:6yqo
• PDBsum: 6yqo
• PubMed: 32599645
• UniProt: O60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)