Structure of PDB 3zyu Chain A Binding Site BS01

Receptor Information

>3zyu Chain A (length=127) Species: 9606 (Homo sapiens)

SMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVK
LNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNK
PGDDIVLMAEALEKLFLQKINELPTEE

Ligand information

• Ligand ID: 1GH
• InChI: InChI=1S/C23H21N5O3/c1-12-21(14(3)31-27-12)16-9-18-15(10-20(16)30-4)22-19(11-25-18)26-23(29)28(22)13(2)17-7-5-6-8-24-17/h5-11,13H,1-4H3,(H,26,29)/t13-/m1/s1
• InChIKey: VUVUVNZRUGEAHB-CYBMUJFWSA-N
• SMILES:
  OpenEye OEToolkits 1.9.2: Cc1c(c(on1)C)c2cc3c(cc2OC)c4c(cn3)NC(=O)N4C(C)c5ccccn5
  OpenEye OEToolkits 1.9.2: Cc1c(c(on1)C)c2cc3c(cc2OC)c4c(cn3)NC(=O)N4[C@H](C)c5ccccn5
  CACTVS 3.385: COc1cc2c(cc1c3c(C)onc3C)ncc4NC(=O)N([C@H](C)c5ccccn5)c24
  CACTVS 3.385: COc1cc2c(cc1c3c(C)onc3C)ncc4NC(=O)N([CH](C)c5ccccn5)c24
  ACDLabs 12.01: O=C3Nc2cnc1cc(c(OC)cc1c2N3C(c4ncccc4)C)c5c(onc5C)C
• Formula: C23 H21 N5 O3
• Name: 7-(3,5-DIMETHYL-1,2-OXAZOL-4-YL)-8-METHOXY-1-[(1R)-1-(PYRIDIN-2-YL)ETHYL]-1H,2H,3H-IMIDAZO[4,5-C]QUINOLIN-2-ONE
• ChEMBL: CHEMBL2017291
• ZINC: ZINC000073069302
• PDB chain: 3zyu Chain A Residue 1173

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3zyu Inhibition of Bet Recruitment to Chromatin as an Effective Treatment for Mll-Fusion Leukaemia.
• Resolution: 1.5 Å
• Binding residue (original residue number in PDB): W81 P82 F83 L92 Y139 I146 M149
• Binding residue (residue number reindexed from 1): W40 P41 F42 L51 Y98 I105 M108
• Annotation score: 1
• Binding affinity: MOAD: ic50=0.1uM
  PDBbind-CN: -logKd/Ki=7.00,Kd=0.1uM
  BindingDB: IC50=790nM,Ki=9.0nM,Kd=53nM

External links

• PDB: RCSB:3zyu, PDBe:3zyu, PDBj:3zyu
• PDBsum: 3zyu
• PubMed: 21964340
• UniProt: O60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)