Structure of PDB 4lzs Chain A Binding Site BS01

Receptor Information
>4lzs Chain A (length=127) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVK
LNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNK
PGDDIVLMAEALEKLFLQKINELPTEE
Ligand information
Ligand IDL46
InChIInChI=1S/C11H16N2O2/c1-5-8-9(7(3)14)6(2)13-10(8)11(15)12-4/h13H,5H2,1-4H3,(H,12,15)
InChIKeyLCSLEHAEHBSCSA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCc1c([nH]c(C)c1C(C)=O)C(=O)NC
ACDLabs 12.01O=C(c1c(c(c(n1)C)C(=O)C)CC)NC
OpenEye OEToolkits 1.7.6CCc1c(c([nH]c1C(=O)NC)C)C(=O)C
FormulaC11 H16 N2 O2
Name4-acetyl-3-ethyl-N,5-dimethyl-1H-pyrrole-2-carboxamide
ChEMBLCHEMBL3785648
DrugBank
ZINCZINC000048190740
PDB chain4lzs Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4lzs 4-Acyl pyrroles: mimicking acetylated lysines in histone code reading.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		P82 F83 V87 L92 N140 I146
Binding residue
(residue number reindexed from 1)		P41 F42 V46 L51 N99 I105
Annotation score1
Binding affinityMOAD: Kd=16uM
PDBbind-CN: -logKd/Ki=4.80,Kd=16uM
BindingDB: Kd=6800nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:4lzs, PDBe:4lzs, PDBj:4lzs
PDBsum4lzs
PubMed24272870
UniProtO60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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