Structure of PDB 4cl9 Chain A Binding Site BS01

Receptor Information

>4cl9 Chain A (length=127) Species: 9606 (Homo sapiens)

SMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVK
LNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNK
PGDDIVLMAEALEKLFLQKINELPTEE

Ligand information

• Ligand ID: IES
• InChI: InChI=1S/C30H40N4O6/c1-19(2)40-30(38)32-26-17-20(3)34(21(4)35)27-16-13-23(18-25(26)27)22-11-14-24(15-12-22)31-28(36)9-7-5-6-8-10-29(37)33-39/h11-16,18-20,26,39H,5-10,17H2,1-4H3,(H,31,36)(H,32,38)(H,33,37)/t20-,26+/m0/s1
• InChIKey: JLNZMTDBARFXJN-RXFWQSSRSA-N
• SMILES:
  OpenEye OEToolkits 1.9.2: CC1CC(c2cc(ccc2N1C(=O)C)c3ccc(cc3)NC(=O)CCCCCCC(=O)NO)NC(=O)OC(C)C
  CACTVS 3.385: CC(C)OC(=O)N[C@@H]1C[C@H](C)N(C(C)=O)c2ccc(cc12)c3ccc(NC(=O)CCCCCCC(=O)NO)cc3
  ACDLabs 12.01: O=C(NO)CCCCCCC(=O)Nc3ccc(c1ccc2c(c1)C(NC(=O)OC(C)C)CC(N2C(=O)C)C)cc3
  CACTVS 3.385: CC(C)OC(=O)N[CH]1C[CH](C)N(C(C)=O)c2ccc(cc12)c3ccc(NC(=O)CCCCCCC(=O)NO)cc3
  OpenEye OEToolkits 1.9.2: C[C@H]1C[C@H](c2cc(ccc2N1C(=O)C)c3ccc(cc3)NC(=O)CCCCCCC(=O)NO)NC(=O)OC(C)C
• Formula: C30 H40 N4 O6
• Name: propan-2-yl N-[(2S,4R)-1-ethanoyl-2-methyl-6-[4-[[8-(oxidanylamino)-8-oxidanylidene-octanoyl]amino]phenyl]-3,4-dihydro-2H-quinolin-4-yl]carbamate
• ChEMBL: CHEMBL3220922
• ZINC: ZINC000169324311
• PDB chain: 4cl9 Chain A Residue 1170

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4cl9 The Structure Based Design of Dual Hdac/Bet Inhibitors as Novel Epigenetic Probes.
• Resolution: 1.4 Å
• Binding residue (original residue number in PDB): W81 P82 Q84 Q85 K91 L92 N140 I146 M149
• Binding residue (residue number reindexed from 1): W40 P41 Q43 Q44 K50 L51 N99 I105 M108
• Annotation score: 1
• Binding affinity: PDBbind-CN: -logKd/Ki=7.30,IC50=0.05uM

External links

• PDB: RCSB:4cl9, PDBe:4cl9, PDBj:4cl9
• PDBsum: 4cl9
• UniProt: O60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)