Structure of PDB 5z9k Chain A Binding Site BS01

Receptor Information

>5z9k Chain A (length=123) Species: 9606 (Homo sapiens)

NPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLN
LPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPG
DDIVLMAEALEKLFLQKINELPT

Ligand information

• Ligand ID: 99X
• InChI: InChI=1S/C18H20N2O4S/c1-2-19-15-8-9-16(13-6-3-7-14(17(13)15)18(19)22)25(23,24)20-10-4-5-12(20)11-21/h3,6-9,12,21H,2,4-5,10-11H2,1H3/t12-/m1/s1
• InChIKey: LBIMQKNDHURLPV-GFCCVEGCSA-N
• SMILES:
  OpenEye OEToolkits 2.0.6: CCN1c2ccc(c3c2c(ccc3)C1=O)S(=O)(=O)N4CCCC4CO
  CACTVS 3.385: CCN1C(=O)c2cccc3c(ccc1c23)[S](=O)(=O)N4CCC[CH]4CO
  CACTVS 3.385: CCN1C(=O)c2cccc3c(ccc1c23)[S](=O)(=O)N4CCC[C@@H]4CO
  OpenEye OEToolkits 2.0.6: CCN1c2ccc(c3c2c(ccc3)C1=O)S(=O)(=O)N4CCC[C@@H]4CO
• Formula: C18 H20 N2 O4 S
• Name: 1-ethyl-6-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-benzo[cd]indol-2-one
• ChEMBL: CHEMBL4168104
• PDB chain: 5z9k Chain A Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5z9k BRD4 Bromodomain 1 with an inhibitor
• Resolution: 1.89 Å
• Binding residue (original residue number in PDB): P82 F83 Y139 N140 I146
• Binding residue (residue number reindexed from 1): P39 F40 Y96 N97 I103
• Annotation score: 1

External links

• PDB: RCSB:5z9k, PDBe:5z9k, PDBj:5z9k
• PDBsum: 5z9k
• UniProt: O60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)