Structure of PDB 5acy Chain B Binding Site BS01

Receptor Information

>5acy Chain B (length=127) Species: 9606 (Homo sapiens)

SMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVK
LNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNK
PGDDIVLMAEALEKLFLQKINELPTEE

Ligand information

• Ligand ID: 9S3
• InChI: InChI=1S/C30H35N3O/c1-22-19-29(31-27-9-5-3-6-10-27)28-20-26(15-16-30(28)33(22)23(2)34)25-13-11-24(12-14-25)21-32-17-7-4-8-18-32/h3,5-6,9-16,20,22,29,31H,4,7-8,17-19,21H2,1-2H3/t22-,29+/m0/s1
• InChIKey: HHLPOWRWLBEWKR-PZGXJGMVSA-N
• SMILES:
  OpenEye OEToolkits 1.7.6: CC1CC(c2cc(ccc2N1C(=O)C)c3ccc(cc3)CN4CCCCC4)Nc5ccccc5
  OpenEye OEToolkits 1.7.6: C[C@H]1C[C@H](c2cc(ccc2N1C(=O)C)c3ccc(cc3)CN4CCCCC4)Nc5ccccc5
  CACTVS 3.385: C[C@H]1C[C@@H](Nc2ccccc2)c3cc(ccc3N1C(C)=O)c4ccc(CN5CCCCC5)cc4
  CACTVS 3.385: C[CH]1C[CH](Nc2ccccc2)c3cc(ccc3N1C(C)=O)c4ccc(CN5CCCCC5)cc4
  ACDLabs 12.01: O=C(N3c1ccc(cc1C(Nc2ccccc2)CC3C)c4ccc(cc4)CN5CCCCC5)C
• Formula: C30 H35 N3 O
• Name: 1-[(2S,4R)-2-methyl-4-(phenylamino)-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydroquinolin-1(2H)-yl]ethanone
• ChEMBL: CHEMBL3353992
• ZINC: ZINC000117490807
• PDB chain: 5acy Chain B Residue 1169

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5acy Autism-Like Syndrome is Induced by Pharmacological Suppression of Bet Proteins in Young Mice.
• Resolution: 2.01 Å
• Binding residue (original residue number in PDB): W81 P82 N140
• Binding residue (residue number reindexed from 1): W40 P41 N99
• Annotation score: 1
• Binding affinity: MOAD: Kd=6.4nM
  BindingDB: IC50=398nM

External links

• PDB: RCSB:5acy, PDBe:5acy, PDBj:5acy
• PDBsum: 5acy
• PubMed: 26392221
• UniProt: O60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)