Structure of PDB 5f1h Chain B Binding Site BS01

Receptor Information
>5f1h Chain B (length=113) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ESTPIQQLLEHFLRQLQRKDPHGFFAFPVTDAIAPGYSMIIKHPMDFGTM
KDKIVANEYKSVTEFKADFKLMCDNAMTYNRPDTVYYKLAKKILHAGFKM
MSKERLLALKRSM
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 chain5f1h Chain B 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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PDB5f1h Structure-Based Design of an in Vivo Active Selective BRD9 Inhibitor.
Resolution1.82 Å
Binding residue
(original residue number in PDB)		F44 F45 P48 V49 I53 N100 Y106
Binding residue
(residue number reindexed from 1)		F24 F25 P28 V29 I33 N80 Y86
Annotation score1
Binding affinityMOAD: Kd=14.1nM
BindingDB: Kd=47nM,IC50=75nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5f1h, PDBe:5f1h, PDBj:5f1h
PDBsum5f1h
PubMed26914985
UniProtQ9H8M2|BRD9_HUMAN Bromodomain-containing protein 9 (Gene Name=BRD9)

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