Structure of PDB 5d26 Chain A Binding Site BS01

Receptor Information

>5d26 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 ID

L28

InChI

InChI=1S/C19H26N4O5S/c1-5-13-16(18(20)25)11(4)21-17(13)19(26)22-14-10-12(8-9-15(14)24)29(27,28)23(6-2)7-3/h8-10,21,24H,5-7H2,1-4H3,(H2,20,25)(H,22,26)

InChIKey

BXFSSYQFFSWQEA-UHFFFAOYSA-N

SMILES

Software	SMILES
CACTVS 3.385	CCN(CC)[S](=O)(=O)c1ccc(O)c(NC(=O)c2[nH]c(C)c(C(N)=O)c2CC)c1
OpenEye OEToolkits 1.9.2	CCc1c(c([nH]c1C(=O)Nc2cc(ccc2O)S(=O)(=O)N(CC)CC)C)C(=O)N
ACDLabs 12.01	c1cc(cc(c1O)NC(c2c(c(C(N)=O)c(C)n2)CC)=O)S(N(CC)CC)(=O)=O

Formula

C19 H26 N4 O5 S

Name

N~2~-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-3-ethyl-5-methyl-1H-pyrrole-2,4-dicarboxamide

PDB chain

5d26 Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	5d26 4-Acyl Pyrrole Derivatives Yield Novel Vectors for Designing Inhibitors of the Acetyl-Lysine Recognition Site of BRD4(1).
Resolution	1.82 Å
Binding residue (original residue number in PDB)	W81 P82 Q85 V87 K91 L92 N140 I146
Binding residue (residue number reindexed from 1)	W40 P41 Q44 V46 K50 L51 N99 I105
Annotation score	1
Binding affinity	MOAD: Kd=0.81uM PDBbind-CN: -logKd/Ki=6.09,Kd=0.81uM BindingDB: Kd=810nM

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:5d26, PDBe:5d26, PDBj:5d26
PDBsum	5d26
PubMed	26731611
UniProt	O60885\|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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