Structure of PDB 6v1k Chain A Binding Site BS01

Receptor Information
>6v1k 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 ID5SW
InChIInChI=1S/C20H23N3O3/c1-22(2)11-17-18(25-4)8-13(9-19(17)26-5)16-12-23(3)20(24)15-10-21-7-6-14(15)16/h6-10,12H,11H2,1-5H3
InChIKeyRBUYFHLQNPJMQM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4CN1C=C(c2ccncc2C1=O)c3cc(c(c(c3)OC)CN(C)C)OC
CACTVS 3.385COc1cc(cc(OC)c1CN(C)C)C2=CN(C)C(=O)c3cnccc23
FormulaC20 H23 N3 O3
Name4-[4-[(dimethylamino)methyl]-3,5-dimethoxy-phenyl]-2-methyl-2,7-naphthyridin-1-one
ChEMBLCHEMBL3823478
DrugBank
ZINCZINC000575448880
PDB chain6v1k 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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PDB6v1k Structural Basis of Inhibitor Selectivity in the BRD7/9 Subfamily of Bromodomains.
Resolution1.75 Å
Binding residue
(original residue number in PDB)		W81 P82 Q85 V87 L92 L94 N140
Binding residue
(residue number reindexed from 1)		W40 P41 Q44 V46 L51 L53 N99
Annotation score1
Binding affinityBindingDB: IC50=>100000nM,Kd=>10000nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:6v1k, PDBe:6v1k, PDBj:6v1k
PDBsum6v1k
PubMed32091206
UniProtO60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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