Structure of PDB 6prt Chain A Binding Site BS01

Receptor Information
>6prt Chain A (length=126) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKL
NLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKP
GDDIVLMAEALEKLFLQKINELPTEE
Ligand information
Ligand IDOWA
InChIInChI=1S/C8H13NO3/c1-9-5-6(3-7(9)10)4-8(11)12-2/h6H,3-5H2,1-2H3/t6-/m1/s1
InChIKeyCYBLSPQZUAXOJS-ZCFIWIBFSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COC(=O)C[C@@H]1CN(C)C(=O)C1
OpenEye OEToolkits 2.0.7CN1CC(CC1=O)CC(=O)OC
ACDLabs 12.01C1(N(C)CC(CC(OC)=O)C1)=O
OpenEye OEToolkits 2.0.7CN1C[C@H](CC1=O)CC(=O)OC
CACTVS 3.385COC(=O)C[CH]1CN(C)C(=O)C1
FormulaC8 H13 N O3
Namemethyl [(3R)-1-methyl-5-oxopyrrolidin-3-yl]acetate
ChEMBL
DrugBank
ZINCZINC000217776345
PDB chain6prt 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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PDB6prt Synthesis and elaboration of N-methylpyrrolidone as an acetamide fragment substitute in bromodomain inhibition.
Resolution1.3 Å
Binding residue
(original residue number in PDB)		F83 L92 N140
Binding residue
(residue number reindexed from 1)		F41 L50 N98
Annotation score1
Binding affinityMOAD: ic50=2120uM
PDBbind-CN: -logKd/Ki=2.67,IC50=2120uM
BindingDB: IC50=2120000nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:6prt, PDBe:6prt, PDBj:6prt
PDBsum6prt
PubMed31727451
UniProtO60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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