Structure of PDB 5d3n Chain A Binding Site BS01

Receptor Information
>5d3n Chain A (length=126) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKL
NLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKP
GDDIVLMAEALEKLFLQKINELPTEE
Ligand information
Ligand IDL40
InChIInChI=1S/C18H23N3O4S/c1-6-14-16(12(4)22)11(3)20-17(14)18(23)21-15-9-13(8-7-10(15)2)26(24,25)19-5/h7-9,19-20H,6H2,1-5H3,(H,21,23)
InChIKeyKAKRVIDRGACTEX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CCc1c(c([nH]c1C(=O)Nc2cc(ccc2C)S(=O)(=O)NC)C)C(=O)C
ACDLabs 12.01c1c(c(cc(c1)S(NC)(=O)=O)NC(c2c(c(c(n2)C)C(C)=O)CC)=O)C
CACTVS 3.385CCc1c([nH]c(C)c1C(C)=O)C(=O)Nc2cc(ccc2C)[S](=O)(=O)NC
FormulaC18 H23 N3 O4 S
Name4-acetyl-3-ethyl-5-methyl-N-[2-methyl-5-(methylsulfamoyl)phenyl]-1H-pyrrole-2-carboxamide
ChEMBLCHEMBL3785242
DrugBank
ZINCZINC000050781913
PDB chain5d3n 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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PDB5d3n 4-Acyl Pyrrole Derivatives Yield Novel Vectors for Designing Inhibitors of the Acetyl-Lysine Recognition Site of BRD4(1).
Resolution2.15 Å
Binding residue
(original residue number in PDB)		W81 P82 V87 K91 L92 Y139 N140 I146
Binding residue
(residue number reindexed from 1)		W39 P40 V45 K49 L50 Y97 N98 I104
Annotation score1
Binding affinityMOAD: Kd=9.2uM
PDBbind-CN: -logKd/Ki=5.04,Kd=9.2uM
BindingDB: Kd=9200nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5d3n, PDBe:5d3n, PDBj:5d3n
PDBsum5d3n
PubMed26731611
UniProtO60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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