Structure of PDB 5f1l Chain B Binding Site BS01

Receptor Information
>5f1l Chain B (length=114) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ESTPIQQLLEHFLRQLQRKDPHGFFAFPVTDAIAPGYSMIIKHPMDFGTM
KDKIVANEYKSVTEFKADFKLMCDNAMTYNRPDTVYYKLAKKILHAGFKM
MSKERLLALKRSMS
Ligand information
Ligand ID5U2
InChIInChI=1S/C19H24N2O4/c1-12-5-14(8-20(2)19(12)23)13-6-17(24-3)16(18(7-13)25-4)11-21-9-15(22)10-21/h5-8,15,22H,9-11H2,1-4H3
InChIKeyYZIWDEXMYWHXDR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4CC1=CC(=CN(C1=O)C)c2cc(c(c(c2)OC)CN3CC(C3)O)OC
CACTVS 3.385COc1cc(cc(OC)c1CN2CC(O)C2)C3=CN(C)C(=O)C(=C3)C
FormulaC19 H24 N2 O4
Name5-[3,5-dimethoxy-4-[(3-oxidanylazetidin-1-yl)methyl]phenyl]-1,3-dimethyl-pyridin-2-one
ChEMBLCHEMBL3823369
DrugBank
ZINCZINC000584905339
PDB chain5f1l 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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PDB5f1l Structure-Based Design of an in Vivo Active Selective BRD9 Inhibitor.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		H42 F44 F45 F47 V49 Y99 N100 Y106
Binding residue
(residue number reindexed from 1)		H22 F24 F25 F27 V29 Y79 N80 Y86
Annotation score1
Binding affinityMOAD: ic50=21nM
BindingDB: IC50=21nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5f1l, PDBe:5f1l, PDBj:5f1l
PDBsum5f1l
PubMed26914985
UniProtQ9H8M2|BRD9_HUMAN Bromodomain-containing protein 9 (Gene Name=BRD9)

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