Structure of PDB 6v1e Chain A Binding Site BS01

Receptor Information
>6v1e Chain A (length=119) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EQTPLQEALNQLMRQLQRKDPSAFFSFPVTDFIAPGYSMIIKHPMDFSTM
KEKIKNNDYQSIEELKDNFKLMCTNAMIYNKPETIYYKAAKKLLHSGMKI
LSQERIQSLKQSIDFMADL
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 chain6v1e Chain A Residue 301 [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]
PDB6v1e Structural Basis of Inhibitor Selectivity in the BRD7/9 Subfamily of Bromodomains.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		F155 F156 F158 V160 I164 N211 Y217
Binding residue
(residue number reindexed from 1)		F24 F25 F27 V29 I33 N80 Y86
Annotation score1
Binding affinityMOAD: Kd=121nM
BindingDB: IC50=117nM,Kd=0.316228nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:6v1e, PDBe:6v1e, PDBj:6v1e
PDBsum6v1e
PubMed32091206
UniProtQ9NPI1|BRD7_HUMAN Bromodomain-containing protein 7 (Gene Name=BRD7)

[Back to BioLiP]