Structure of PDB 5ek9 Chain A Binding Site BS01

Receptor Information

>5ek9 Chain A (length=107) Species: 9606 (Homo sapiens)

EQLKHCNGILKELLSKKHAAYAWPFYKPVDASALGLHDYHDIIKHPMDLS
TVKRKMENRDYRDAQEFAADVRLMFSNCYKYNPPDHDVVAMARKLQDVFE
FRYAKMP

Ligand information

• Ligand ID: 5P4
• InChI: InChI=1S/C20H24N2O4/c1-12(2)26-20(24)21-17-10-13(3)22(14(4)23)18-8-7-15(11-16(17)18)19-6-5-9-25-19/h5-9,11-13,17H,10H2,1-4H3,(H,21,24)/t13-,17+/m0/s1
• InChIKey: OZBRAEGGHPSXJE-SUMWQHHRSA-N
• SMILES:
  CACTVS 3.385: CC(C)OC(=O)N[CH]1C[CH](C)N(C(C)=O)c2ccc(cc12)c3occc3
  OpenEye OEToolkits 2.0.4: CC1CC(c2cc(ccc2N1C(=O)C)c3ccco3)NC(=O)OC(C)C
  CACTVS 3.385: CC(C)OC(=O)N[C@@H]1C[C@H](C)N(C(C)=O)c2ccc(cc12)c3occc3
  OpenEye OEToolkits 2.0.4: C[C@H]1C[C@H](c2cc(ccc2N1C(=O)C)c3ccco3)NC(=O)OC(C)C
• Formula: C20 H24 N2 O4
• Name: propan-2-yl ~{N}-[(2~{S},4~{R})-1-ethanoyl-6-(furan-2-yl)-2-methyl-3,4-dihydro-2~{H}-quinolin-4-yl]carbamate
• ChEMBL: CHEMBL4209110
• ZINC: ZINC000584904835
• PDB chain: 5ek9 Chain A Residue 501

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5ek9 Exploiting a water network to achieve enthalpy-driven, bromodomain-selective BET inhibitors.
• Resolution: 2.08 Å
• Binding residue (original residue number in PDB): W370 P371 L381 N429 V435
• Binding residue (residue number reindexed from 1): W23 P24 L34 N82 V88
• Annotation score: 1
• Binding affinity: PDBbind-CN: -logKd/Ki=7.33,Kd=47nM
  BindingDB: Kd=47nM,IC50=2020nM,EC50=480nM

External links

• PDB: RCSB:5ek9, PDBe:5ek9, PDBj:5ek9
• PDBsum: 5ek9
• PubMed: 29170024
• UniProt: P25440|BRD2_HUMAN Bromodomain-containing protein 2 (Gene Name=BRD2)