Structure of PDB 5ueu Chain A Binding Site BS01

Receptor Information

>5ueu Chain A (length=109) Species: 9606 (Homo sapiens)

SHMEQLKCCSGILKEMFAKKHAAYAWPFYKPVDVEALGLHDYCDIIKHPM
DMSTIKSKLEAREYRDAQEFGADVRLMFSNCYKYNPPDHEVVAMARKLQD
VFEMRFAKM

Ligand information

• Ligand ID: 0S6
• InChI: InChI=1S/C20H19ClN4O2S/c1-10-11(2)28-20-17(10)18(13-5-7-14(21)8-6-13)22-15(9-16(26)27-4)19-24-23-12(3)25(19)20/h5-8,15H,9H2,1-4H3/t15-/m0/s1
• InChIKey: GGRCIHACOIMRKY-HNNXBMFYSA-N
• SMILES:
  OpenEye OEToolkits 1.7.6: Cc1c(sc-2c1C(=NC(c3n2c(nn3)C)CC(=O)OC)c4ccc(cc4)Cl)C
  CACTVS 3.370: COC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c3c(C)c(C)sc3n4c(C)nnc14
  CACTVS 3.370: COC(=O)C[CH]1N=C(c2ccc(Cl)cc2)c3c(C)c(C)sc3n4c(C)nnc14
  ACDLabs 12.01: O=C(OC)CC3N=C(c1ccc(Cl)cc1)c4c(c(sc4n2c(nnc23)C)C)C
  OpenEye OEToolkits 1.7.6: Cc1c(sc-2c1C(=N[C@H](c3n2c(nn3)C)CC(=O)OC)c4ccc(cc4)Cl)C
• Formula: C20 H19 Cl N4 O2 S
• Name: methyl [(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetate
• ChEMBL: CHEMBL3769755
• ZINC: ZINC000095921068
• PDB chain: 5ueu Chain A Residue 501

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5ueu Fragment-Based, Structure-Enabled Discovery of Novel Pyridones and Pyridone Macrocycles as Potent Bromodomain and Extra-Terminal Domain (BET) Family Bromodomain Inhibitors.
• Resolution: 2.26 Å
• Binding residue (original residue number in PDB): W374 P375 F376 V380 L387 N433 V439 M442
• Binding residue (residue number reindexed from 1): W26 P27 F28 V32 L39 N85 V91 M94
• Annotation score: 1
• Binding affinity: PDBbind-CN: -logKd/Ki=7.78,Ki=16.7nM
  BindingDB: Ki=17nM,IC50=18.2nM

External links

• PDB: RCSB:5ueu, PDBe:5ueu, PDBj:5ueu
• PDBsum: 5ueu
• PubMed: 28368119
• UniProt: O60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)