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Structure of PDB 5d25 Chain A Binding Site BS01

Receptor Information
>5d25 Chain A (length=124) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKL
NLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKP
GDDIVLMAEALEKLFLQKINELPT
Ligand information
Ligand ID56M
InChIInChI=1S/C19H25N3O5S/c1-6-22(7-2)28(26,27)14-8-9-16(24)15(10-14)21-19(25)18-11(3)17(13(5)23)12(4)20-18/h8-10,20,24H,6-7H2,1-5H3,(H,21,25)
InChIKeyNKUTZMBFZKWADP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c1(c(ccc(c1)S(N(CC)CC)(=O)=O)O)NC(c2c(c(C(C)=O)c(n2)C)C)=O
OpenEye OEToolkits 1.9.2CCN(CC)S(=O)(=O)c1ccc(c(c1)NC(=O)c2c(c(c([nH]2)C)C(=O)C)C)O
CACTVS 3.385CCN(CC)[S](=O)(=O)c1ccc(O)c(NC(=O)c2[nH]c(C)c(C(C)=O)c2C)c1
FormulaC19 H25 N3 O5 S
Name4-acetyl-N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
ChEMBLCHEMBL3786406
DrugBank
ZINCZINC000013003420
PDB chain5d25 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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PDB5d25 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 Q85 V87 K91 L92 N140 I146
Binding residue
(residue number reindexed from 1)		W39 P40 Q43 V45 K49 L50 N98 I104
Annotation score1
Binding affinityMOAD: Kd=0.46uM
PDBbind-CN: -logKd/Ki=6.30,Kd=0.50uM
BindingDB: Kd=460nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5d25, PDBe:5d25, PDBj:5d25
PDBsum5d25
PubMed26731611
UniProtO60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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