Structure of PDB 8ahc Chain A Binding Site BS01

Receptor Information
>8ahc Chain A (length=113) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
STPIQQLLEHFLRQLQRKDPHGFFAFPVTDAIAPGYSMIIKHPMDFGTMK
DKIVANEYKSVTEFKADFKLMCDNAMTYNRPDTVYYKLAKKILHAGFKMM
SKERLLALKRSMS
Ligand information
Ligand IDM2O
InChIInChI=1S/C19H26N2O3/c1-12-8-15(13(2)21(5)19(12)22)14-9-17(23-6)16(11-20(3)4)18(10-14)24-7/h8-10H,11H2,1-7H3/p+1
InChIKeyGQTWFQWDINXZPP-UHFFFAOYSA-O
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1=CC(=C(N(C1=O)C)C)c2cc(c(c(c2)OC)C[NH+](C)C)OC
CACTVS 3.385COc1cc(cc(OC)c1C[NH+](C)C)C2=C(C)N(C)C(=O)C(=C2)C
FormulaC19 H27 N2 O3
Name[2,6-dimethoxy-4-(1,2,5-trimethyl-6-oxidanylidene-pyridin-3-yl)phenyl]methyl-dimethyl-azanium
ChEMBL
DrugBank
ZINC
PDB chain8ahc Chain A 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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PDB8ahc Discovery of a Chemical Probe to Study Implications of BPTF Bromodomain Inhibition in Cellular and in vivo Experiments.
Resolution1.504 Å
Binding residue
(original residue number in PDB)		F44 F45 V49 I53 Y99 N100 Y106
Binding residue
(residue number reindexed from 1)		F23 F24 V28 I32 Y78 N79 Y85
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:8ahc, PDBe:8ahc, PDBj:8ahc
PDBsum8ahc
PubMed36649575
UniProtQ9H8M2|BRD9_HUMAN Bromodomain-containing protein 9 (Gene Name=BRD9)

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