Structure of PDB 6v1f Chain A Binding Site BS01

Receptor Information
>6v1f Chain A (length=117) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EQTPLQEALNQLMRQLQRKDPSAFFSFPVTDFIAPGYSMIIKHPMDFSTM
KEKIKNNDYQSIEELKDNFKLMCTNAMIYNKPETIYYKAAKKLLHSGMKI
LSQERIQSLKQSIDFMA
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 chain6v1f 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

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PDB6v1f Structural Basis of Inhibitor Selectivity in the BRD7/9 Subfamily of Bromodomains.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		F155 F156 P159 I164 N211 Y217
Binding residue
(residue number reindexed from 1)		F24 F25 P28 I33 N80 Y86
Annotation score1
Binding affinityMOAD: Kd=418nM
BindingDB: IC50=3410nM,Kd=418nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:6v1f, PDBe:6v1f, PDBj:6v1f
PDBsum6v1f
PubMed32091206
UniProtQ9NPI1|BRD7_HUMAN Bromodomain-containing protein 7 (Gene Name=BRD7)

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