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BioLiP

Structure of PDB 5a7c Chain C Binding Site BS01

Receptor Information
>5a7c Chain C (length=109) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LSEHLRYCDSILREMLSKKHAAYAWPFYKPVDAEALELHDYHDIIKHPMD
LSTVKRKMDGREYPDAQGFAADVRLMFSNCYKYNPPDHEVVAMARKLQDV
FEMRFAKMP
Ligand information
Ligand ID5D4
InChIInChI=1S/C10H20N2O2/c1-9(13)11-7-5-3-4-6-8-12-10(2)14/h3-8H2,1-2H3,(H,11,13)(H,12,14)
InChIKeyBNQSTAOJRULKNX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(=O)NCCCCCCNC(=O)C
CACTVS 3.385CC(=O)NCCCCCCNC(C)=O
FormulaC10 H20 N2 O2
NameN-(6-ACETAMIDOHEXYL)ACETAMIDE
ChEMBLCHEMBL291481
DrugBank
ZINCZINC000001615894
PDB chain5a7c Chain C Residue 500 [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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PDB5a7c Cancer Differentiating Agent Hexamethylene Bisacetamide Inhibits Bet Bromodomain Proteins.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		V338 H395
Binding residue
(residue number reindexed from 1)		V31 H88
Annotation score1
Binding affinityMOAD: ic50=0.00018M
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5a7c, PDBe:5a7c, PDBj:5a7c
PDBsum5a7c
PubMed26941288
UniProtQ15059|BRD3_HUMAN Bromodomain-containing protein 3 (Gene Name=BRD3)

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