Structure of PDB 4uyg Chain D Binding Site BS01

Receptor Information

>4uyg Chain D (length=108) Species: 9606 (Homo sapiens)

EQLKHCNGILKELLSKKHAAYAWPFYKPVDASALGLHDYHDIIKHPMDLS
TVKRKMENRDYRDAQEFAADVRLMFSNCYKYNPPDHDVVAMARKLQDVFE
FRYAKMPD

Ligand information

• Ligand ID: 73B
• InChI: InChI=1S/C25H23ClN2O3/c1-15-13-23(27-21-10-8-20(26)9-11-21)22-14-19(7-12-24(22)28(15)16(2)29)17-3-5-18(6-4-17)25(30)31/h3-12,14-15,23,27H,13H2,1-2H3,(H,30,31)/t15-,23+/m0/s1
• InChIKey: FAWSUKOIROHXAP-NPMXOYFQSA-N
• SMILES:
  CACTVS 3.385: C[C@H]1C[C@@H](Nc2ccc(Cl)cc2)c3cc(ccc3N1C(C)=O)c4ccc(cc4)C(O)=O
  OpenEye OEToolkits 1.9.2: CC1CC(c2cc(ccc2N1C(=O)C)c3ccc(cc3)C(=O)O)Nc4ccc(cc4)Cl
  ACDLabs 12.01: O=C(O)c4ccc(c1ccc3c(c1)C(Nc2ccc(Cl)cc2)CC(N3C(=O)C)C)cc4
  OpenEye OEToolkits 1.9.2: C[C@H]1C[C@H](c2cc(ccc2N1C(=O)C)c3ccc(cc3)C(=O)O)Nc4ccc(cc4)Cl
  CACTVS 3.385: C[CH]1C[CH](Nc2ccc(Cl)cc2)c3cc(ccc3N1C(C)=O)c4ccc(cc4)C(O)=O
• Formula: C25 H23 Cl N2 O3
• Name: 4-[(2S,4R)-1-acetyl-4-[(4-chlorophenyl)amino]-2-methyl-1,2,3,4-tetrahydroquinolin-6-yl]benzoic acid
• ChEMBL: CHEMBL2177300
• ZINC: ZINC000095504909
• PDB chain: 4uyg Chain D Residue 1456

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4uyg The Discovery of I-Bet726 (Gsk1324726A), a Potent Tetrahydroquinoline Apoa1 Up-Regulator and Selective Bet Bromodomain Inhibitor.
• Resolution: 2.5 Å
• Binding residue (original residue number in PDB): W370 P371 V376 L381 N429 H433 V435
• Binding residue (residue number reindexed from 1): W23 P24 V29 L34 N82 H86 V88
• Annotation score: 1
• Binding affinity: MOAD: Kd=4.4nM
  BindingDB: IC50=158nM,Kd=25nM

External links

• PDB: RCSB:4uyg, PDBe:4uyg, PDBj:4uyg
• PDBsum: 4uyg
• PubMed: 25249180
• UniProt: P25440|BRD2_HUMAN Bromodomain-containing protein 2 (Gene Name=BRD2)