Structure of PDB 5h21 Chain A Binding Site BS01

Receptor Information
>5h21 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 IDRMR
InChIInChI=1S/C16H19NO4S/c1-19-13-9-11(10-14(20-2)15(13)21-3)16(18)17-7-6-12-5-4-8-22-12/h4-5,8-10H,6-7H2,1-3H3,(H,17,18)
InChIKeySKGBFUKYQVAIFX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6COc1cc(cc(c1OC)OC)C(=O)NCCc2cccs2
CACTVS 3.385COc1cc(cc(OC)c1OC)C(=O)NCCc2sccc2
FormulaC16 H19 N O4 S
Name3,4,5-trimethoxy-~{N}-(2-thiophen-2-ylethyl)benzamide
ChEMBLCHEMBL4288487
DrugBank
ZINCZINC000017909535
PDB chain5h21 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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PDB5h21 Discovery of novel trimethoxy-ring BRD4 bromodomain inhibitors: AlphaScreen assay, crystallography and cell-based assay.
Resolution1.591 Å
Binding residue
(original residue number in PDB)		F83 L92 Y97 Y139 N140 I146
Binding residue
(residue number reindexed from 1)		F41 L50 Y55 Y97 N98 I104
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.19,IC50=6.4uM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5h21, PDBe:5h21, PDBj:5h21
PDBsum5h21
PubMed30108844
UniProtO60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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