Structure of PDB 4clb Chain A Binding Site BS01

Receptor Information

>4clb Chain A (length=127) Species: 9606 (Homo sapiens)

SMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVK
LNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNK
PGDDIVLMAEALEKLFLQKINELPTEE

Ligand information

• Ligand ID: 83T
• InChI: InChI=1S/C24H31N3O3/c1-15(2)30-24(29)26-22-12-16(3)27(17(4)28)23-11-10-20(13-21(22)23)19-8-6-18(7-9-19)14-25-5/h6-11,13,15-16,22,25H,12,14H2,1-5H3,(H,26,29)/t16-,22+/m0/s1
• InChIKey: PXCIUCWFKRTXSJ-KSFYIVLOSA-N
• SMILES:
  CACTVS 3.385: CNCc1ccc(cc1)c2ccc3N([CH](C)C[CH](NC(=O)OC(C)C)c3c2)C(C)=O
  CACTVS 3.385: CNCc1ccc(cc1)c2ccc3N([C@@H](C)C[C@@H](NC(=O)OC(C)C)c3c2)C(C)=O
  OpenEye OEToolkits 1.9.2: CC1CC(c2cc(ccc2N1C(=O)C)c3ccc(cc3)CNC)NC(=O)OC(C)C
  OpenEye OEToolkits 1.9.2: C[C@H]1C[C@H](c2cc(ccc2N1C(=O)C)c3ccc(cc3)CNC)NC(=O)OC(C)C
  ACDLabs 12.01: O=C(OC(C)C)NC3c2c(ccc(c1ccc(cc1)CNC)c2)N(C(=O)C)C(C3)C
• Formula: C24 H31 N3 O3
• Name: propan-2-yl N-[(2S,4R)-1-ethanoyl-2-methyl-6-[4-(methylaminomethyl)phenyl]-3,4-dihydro-2H-quinolin-4-yl]carbamate
• ChEMBL: CHEMBL3220926
• ZINC: ZINC000169324321
• PDB chain: 4clb Chain A Residue 1170

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4clb The Structure Based Design of Dual Hdac/Bet Inhibitors as Novel Epigenetic Probes.
• Resolution: 1.6 Å
• Binding residue (original residue number in PDB): W81 L92 N140 I146
• Binding residue (residue number reindexed from 1): W40 L51 N99 I105
• Annotation score: 1
• Binding affinity: PDBbind-CN: -logKd/Ki=6.55,IC50=0.28uM

External links

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