Structure of PDB 5uoo Chain A Binding Site BS01

Receptor Information

>5uoo Chain A (length=113) Species: 9606 (Homo sapiens)

SKVSEQLKCCSGILKEMFAKKHAAYAWPFYKPVDVEALGLHDYCDIIKHP
MDMSTIKSKLEAREYRDAQEFGADVRLMFSNCYKYNPPDHEVVAMARKLQ
DVFEMRFAKMPDE

Ligand information

• Ligand ID: 8FV
• InChI: InChI=1S/C26H21N5O2/c1-13-23(14(2)33-31-13)19-11-21-18(12-22(19)32-4)24-25(28-15(3)29-26(24)30-21)17-9-10-27-20-8-6-5-7-16(17)20/h5-12H,1-4H3,(H,28,29,30)
• InChIKey: AEANZCXROGPSBY-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 2.0.6: Cc1c(c(on1)C)c2cc3c(cc2OC)c4c(nc(nc4[nH]3)C)c5ccnc6c5cccc6
  ACDLabs 12.01: Cc6c(c3c(OC)cc2c1c(nc(nc1nc2c3)C)c5ccnc4ccccc45)c(C)no6
  CACTVS 3.385: COc1cc2c([nH]c3nc(C)nc(c4ccnc5ccccc45)c23)cc1c6c(C)onc6C
• Formula: C26 H21 N5 O2
• Name: 7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-4-(quinolin-4-yl)-9H-pyrimido[4,5-b]indole
• ChEMBL: CHEMBL4171228
• PDB chain: 5uoo Chain A Residue 501

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5uoo Structure-Based Discovery of 4-(6-Methoxy-2-methyl-4-(quinolin-4-yl)-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethylisoxazole (CD161) as a Potent and Orally Bioavailable BET Bromodomain Inhibitor.
• Resolution: 1.69 Å
• Binding residue (original residue number in PDB): W374 P375 F376 L385 C429 N433 H437 V439 M442
• Binding residue (residue number reindexed from 1): W27 P28 F29 L38 C82 N86 H90 V92 M95
• Annotation score: 1
• Binding affinity: MOAD: Ki=1.4nM
  PDBbind-CN: -logKd/Ki=8.85,Ki=1.4nM
  BindingDB: IC50=28nM,Ki=8.2nM,Kd=8.4nM

External links

• PDB: RCSB:5uoo, PDBe:5uoo, PDBj:5uoo
• PDBsum: 5uoo
• PubMed: 28463487
• UniProt: O60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)