Structure of PDB 6vub Chain A Binding Site BS01

Receptor Information
>6vub 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 IDRLG
InChIInChI=1S/C11H13NO/c1-12-8-10(7-11(12)13)9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3/t10-/m0/s1
InChIKeyNJSMSOSBMMZSSB-JTQLQIEISA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN1C[CH](CC1=O)c2ccccc2
CACTVS 3.385
OpenEye OEToolkits 2.0.7		CN1C[C@H](CC1=O)c2ccccc2
ACDLabs 12.01
OpenEye OEToolkits 2.0.7		CN1CC(CC1=O)c2ccccc2
FormulaC11 H13 N O
Name(4R)-1-methyl-4-phenylpyrrolidin-2-one
ChEMBLCHEMBL4778271
DrugBank
ZINCZINC000071773439
PDB chain6vub 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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PDB6vub Substituted 1-methyl-4-phenylpyrrolidin-2-ones - Fragment-based design of N-methylpyrrolidone-derived bromodomain inhibitors.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		P82 F83 I146
Binding residue
(residue number reindexed from 1)		P40 F41 I104
Annotation score1
Binding affinityMOAD: ic50=629uM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:6vub, PDBe:6vub, PDBj:6vub
PDBsum6vub
PubMed32120339
UniProtO60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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