Structure of PDB 6v1l Chain A Binding Site BS01

Receptor Information
>6v1l Chain A (length=123) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLN
LPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPG
DDIVLMAEALEKLFLQKINELPT
Ligand information
Ligand ID5U6
InChIInChI=1S/C20H23N3O3/c1-22(2)11-13-8-19(26-5)15(9-18(13)25-4)17-12-23(3)20(24)16-10-21-7-6-14(16)17/h6-10,12H,11H2,1-5H3
InChIKeyBJFSUDWKXGMUKA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4CN1C=C(c2ccncc2C1=O)c3cc(c(cc3OC)CN(C)C)OC
CACTVS 3.385COc1cc(c(OC)cc1CN(C)C)C2=CN(C)C(=O)c3cnccc23
FormulaC20 H23 N3 O3
Name4-[4-[(dimethylamino)methyl]-2,5-dimethoxy-phenyl]-2-methyl-2,7-naphthyridin-1-one
ChEMBLCHEMBL3823101
DrugBank
ZINCZINC000526061652
PDB chain6v1l 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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PDB6v1l Structural Basis of Inhibitor Selectivity in the BRD7/9 Subfamily of Bromodomains.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		W81 P82 F83 L92 L94 N140
Binding residue
(residue number reindexed from 1)		W38 P39 F40 L49 L51 N97
Annotation score1
Binding affinityMOAD: Kd=418nM
BindingDB: IC50=>100000nM,Kd=>10000nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:6v1l, PDBe:6v1l, PDBj:6v1l
PDBsum6v1l
PubMed32091206
UniProtO60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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