Structure of PDB 5d3j Chain A Binding Site BS01

Receptor Information
>5d3j 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 IDL33
InChIInChI=1S/C20H27N3O4S/c1-6-17-18(14(5)24)13(4)21-19(17)20(25)22-15-10-9-11-16(12-15)28(26,27)23(7-2)8-3/h9-12,21H,6-8H2,1-5H3,(H,22,25)
InChIKeyMKVQSNKXUKWRMD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCN(CC)[S](=O)(=O)c1cccc(NC(=O)c2[nH]c(C)c(C(C)=O)c2CC)c1
OpenEye OEToolkits 1.9.2CCc1c(c([nH]c1C(=O)Nc2cccc(c2)S(=O)(=O)N(CC)CC)C)C(=O)C
ACDLabs 12.01c1cc(cc(c1)NC(c2c(c(C(C)=O)c(n2)C)CC)=O)S(N(CC)CC)(=O)=O
FormulaC20 H27 N3 O4 S
Name4-acetyl-N-[3-(diethylsulfamoyl)phenyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide
ChEMBLCHEMBL3786456
DrugBank
ZINCZINC000054852589
PDB chain5d3j 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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PDB5d3j 4-Acyl Pyrrole Derivatives Yield Novel Vectors for Designing Inhibitors of the Acetyl-Lysine Recognition Site of BRD4(1).
Resolution1.7 Å
Binding residue
(original residue number in PDB)		W81 P82 V87 K91 L92 N140
Binding residue
(residue number reindexed from 1)		W39 P40 V45 K49 L50 N98
Annotation score1
Binding affinityMOAD: Kd=5.7uM
PDBbind-CN: -logKd/Ki=5.24,Kd=5.7uM
BindingDB: Kd=5700nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5d3j, PDBe:5d3j, PDBj:5d3j
PDBsum5d3j
PubMed26731611
UniProtO60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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