Structure of PDB 5d3r Chain A Binding Site BS01

Receptor Information
>5d3r 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 ID57C
InChIInChI=1S/C23H31N3O4S/c1-4-10-20-21(17(3)27)16(2)24-22(20)23(28)25-18-11-9-12-19(15-18)31(29,30)26-13-7-5-6-8-14-26/h9,11-12,15,24H,4-8,10,13-14H2,1-3H3,(H,25,28)
InChIKeyXOMQXSYALMHLQP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CCCc1c(c([nH]c1C(=O)Nc2cccc(c2)S(=O)(=O)N3CCCCCC3)C)C(=O)C
CACTVS 3.385CCCc1c([nH]c(C)c1C(C)=O)C(=O)Nc2cccc(c2)[S](=O)(=O)N3CCCCCC3
ACDLabs 12.01c1cc(cc(c1)NC(c2c(c(C(C)=O)c(n2)C)CCC)=O)S(N3CCCCCC3)(=O)=O
FormulaC23 H31 N3 O4 S
Name4-acetyl-N-[3-(azepan-1-ylsulfonyl)phenyl]-5-methyl-3-propyl-1H-pyrrole-2-carboxamide
ChEMBLCHEMBL3785935
DrugBank
ZINCZINC000084758786
PDB chain5d3r 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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PDB5d3r 4-Acyl Pyrrole Derivatives Yield Novel Vectors for Designing Inhibitors of the Acetyl-Lysine Recognition Site of BRD4(1).
Resolution2.2 Å
Binding residue
(original residue number in PDB)		W81 P82 F83 V87 K91 L92 Y97 N140
Binding residue
(residue number reindexed from 1)		W40 P41 F42 V46 K50 L51 Y56 N99
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5d3r, PDBe:5d3r, PDBj:5d3r
PDBsum5d3r
PubMed26731611
UniProtO60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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