Structure of PDB 6czv Chain A Binding Site BS01

Receptor Information
>6czv 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]
SMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVK
LNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNK
PGDDIVLMAEALEKLFLQKINELPTE
Ligand information
Ligand IDFOY
InChIInChI=1S/C17H16N2O2/c1-12-17(13(2)21-18-12)15-8-9-16(20)19(11-15)10-14-6-4-3-5-7-14/h3-9,11H,10H2,1-2H3
InChIKeyCIJOVPIWGFQZFF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1c(c(on1)C)C2=CN(C(=O)C=C2)Cc3ccccc3
CACTVS 3.385Cc1onc(C)c1C2=CN(Cc3ccccc3)C(=O)C=C2
ACDLabs 12.01O=C2N(Cc1ccccc1)C=C(C=C2)c3c(C)onc3C
FormulaC17 H16 N2 O2
Name1-benzyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyridin-2(1H)-one
ChEMBLCHEMBL4251258
DrugBank
ZINC
PDB chain6czv 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

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB6czv Design and Characterization of Novel Covalent Bromodomain and Extra-Terminal Domain (BET) Inhibitors Targeting a Methionine.
Resolution1.88 Å
Binding residue
(original residue number in PDB)		W81 P82 F83 N140 I146 M149
Binding residue
(residue number reindexed from 1)		W40 P41 F42 N99 I105 M108
Annotation score1
Binding affinityMOAD: ic50=0.23uM
PDBbind-CN: -logKd/Ki=6.64,IC50=0.23uM
BindingDB: IC50=80nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:6czv, PDBe:6czv, PDBj:6czv
PDBsum6czv
PubMed30165024
UniProtO60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

[Back to BioLiP]