Structure of PDB 4o71 Chain B Binding Site BS02

Receptor Information

>4o71 Chain B (length=127) Species: 9606 (Homo sapiens)

SMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVK
LNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNK
PGDDIVLMAEALEKLFLQKINELPTEE

Ligand information

• Ligand ID: CPB
• InChI: InChI=1S/C21H20ClNO5/c1-23-7-6-12(17(27)10-23)19-14(24)8-15(25)20-16(26)9-18(28-21(19)20)11-4-2-3-5-13(11)22/h2-5,8-9,12,17,24-25,27H,6-7,10H2,1H3/t12-,17+/m0/s1
• InChIKey: BIIVYFLTOXDAOV-YVEFUNNKSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: CN1CCC(C(C1)O)c2c(cc(c3c2OC(=CC3=O)c4ccccc4Cl)O)O
  ACDLabs 10.04: Clc4ccccc4C=2Oc1c(c(O)cc(O)c1C(=O)C=2)C3CCN(C)CC3O
  OpenEye OEToolkits 1.5.0: C[N@]1CC[C@@H]([C@@H](C1)O)c2c(cc(c3c2OC(=CC3=O)c4ccccc4Cl)O)O
  CACTVS 3.341: CN1CC[CH]([CH](O)C1)c2c(O)cc(O)c3C(=O)C=C(Oc23)c4ccccc4Cl
  CACTVS 3.341: CN1CC[C@@H]([C@H](O)C1)c2c(O)cc(O)c3C(=O)C=C(Oc23)c4ccccc4Cl
• Formula: C21 H20 Cl N O5
• Name: 2-(2-CHLORO-PHENYL)-5,7-DIHYDROXY-8-(3-HYDROXY-1-METHYL-PIPERIDIN-4-YL)-4H-BENZOPYRAN-4-ONE;
  FLAVOPIRIDOL
• ChEMBL: CHEMBL428690
• DrugBank: DB03496
• ZINC: ZINC000021288966
• PDB chain: 4o71 Chain B Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4o71 Acetyl-lysine Binding Site of Bromodomain-Containing Protein 4 (BRD4) Interacts with Diverse Kinase Inhibitors.
• Resolution: 1.36 Å
• Binding residue (original residue number in PDB): W81 P82 L92 N140
• Binding residue (residue number reindexed from 1): W40 P41 L51 N99
• Annotation score: 1
• Binding affinity: MOAD: ic50=18uM

External links

• PDB: RCSB:4o71, PDBe:4o71, PDBj:4o71
• PDBsum: 4o71
• PubMed: 24568369
• UniProt: O60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)