Structure of PDB 6vuc Chain A Binding Site BS01

Receptor Information
>6vuc 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 IDRLS
InChIInChI=1S/C16H22N2O3S/c1-17-12-14(11-16(17)19)13-5-7-15(8-6-13)22(20,21)18-9-3-2-4-10-18/h5-8,14H,2-4,9-12H2,1H3/t14-/m0/s1
InChIKeyFJZVEOQSYSYUQK-AWEZNQCLSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN1C[C@H](CC1=O)c2ccc(cc2)[S](=O)(=O)N3CCCCC3
OpenEye OEToolkits 2.0.7CN1C[C@H](CC1=O)c2ccc(cc2)S(=O)(=O)N3CCCCC3
ACDLabs 12.01CN1C(CC(C1)c2ccc(cc2)S(N3CCCCC3)(=O)=O)=O
CACTVS 3.385CN1C[CH](CC1=O)c2ccc(cc2)[S](=O)(=O)N3CCCCC3
OpenEye OEToolkits 2.0.7CN1CC(CC1=O)c2ccc(cc2)S(=O)(=O)N3CCCCC3
FormulaC16 H22 N2 O3 S
Name(4R)-1-methyl-4-{4-[(piperidin-1-yl)sulfonyl]phenyl}pyrrolidin-2-one
ChEMBL
DrugBank
ZINC
PDB chain6vuc 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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PDB6vuc Substituted 1-methyl-4-phenylpyrrolidin-2-ones - Fragment-based design of N-methylpyrrolidone-derived bromodomain inhibitors.
Resolution1.55 Å
Binding residue
(original residue number in PDB)		W81 F83 V87 L92 M149
Binding residue
(residue number reindexed from 1)		W39 F41 V45 L50 M107
Annotation score1
Binding affinityMOAD: ic50=144uM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:6vuc, PDBe:6vuc, PDBj:6vuc
PDBsum6vuc
PubMed32120339
UniProtO60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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