Structure of PDB 5f25 Chain B Binding Site BS01

Receptor Information
>5f25 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 ID5TU
InChIInChI=1S/C14H14N2O2/c1-9-7-12(8-16(2)14(9)18)10-3-5-11(6-4-10)13(15)17/h3-8H,1-2H3,(H2,15,17)
InChIKeyLCFYRSDVZKRXGW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4CC1=CC(=CN(C1=O)C)c2ccc(cc2)C(=O)N
CACTVS 3.385CN1C=C(C=C(C)C1=O)c2ccc(cc2)C(N)=O
FormulaC14 H14 N2 O2
Name4-(1,5-dimethyl-6-oxidanylidene-pyridin-3-yl)benzamide
ChEMBLCHEMBL3822498
DrugBank
ZINCZINC000584905258
PDB chain5f25 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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PDB5f25 Structure-Based Design of an in Vivo Active Selective BRD9 Inhibitor.
Resolution1.68 Å
Binding residue
(original residue number in PDB)		F44 F45 V49 I53 Y99 N100 Y106
Binding residue
(residue number reindexed from 1)		F24 F25 V29 I33 Y79 N80 Y86
Annotation score1
Binding affinityMOAD: Kd=9.1uM
BindingDB: Kd=9100nM,IC50=9338nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5f25, PDBe:5f25, PDBj:5f25
PDBsum5f25
PubMed26914985
UniProtQ9H8M2|BRD9_HUMAN Bromodomain-containing protein 9 (Gene Name=BRD9)

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