Structure of PDB 5hcl Chain A Binding Site BS01

Receptor Information
>5hcl 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 ID5Y9
InChIInChI=1S/C4H9NO/c1-4(6)5(2)3/h1-3H3
InChIKeyFXHOOIRPVKKKFG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4CC(=O)N(C)C
CACTVS 3.385CN(C)C(C)=O
FormulaC4 H9 N O
Name~{N},~{N}-dimethylethanamide
ChEMBLCHEMBL11873
DrugBank
ZINCZINC000001666602
PDB chain5hcl 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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PDB5hcl N,N Dimethylacetamide a drug excipient that acts as bromodomain ligand for osteoporosis treatment.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		P82 F83 V87 N140 I146
Binding residue
(residue number reindexed from 1)		P41 F42 V46 N99 I105
Annotation score1
Binding affinityMOAD: ic50=6mM
PDBbind-CN: -logKd/Ki=2.22,IC50=6mM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5hcl, PDBe:5hcl, PDBj:5hcl
PDBsum5hcl
PubMed28176838
UniProtO60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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