Structure of PDB 7ppx Chain AAA Binding Site BS01

Receptor Information
>7ppx Chain AAA (length=130) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMQEEDTFRELRIFLRNVTHRLAIDKRFRVFTKPVDPDEVPDYVTVIKQP
MDLSSVISKIDLHKYLTVKDYLRDIDLICSNALEYNPDRDPGDRLIRHRA
CALRDTAYAIIKEELDEDFEQLCEEIQESR
Ligand information
Ligand ID7ZX
InChIInChI=1S/C3H2BrNO/c4-3-1-5-6-2-3/h1-2H
InChIKeyIRDVIGFQMLUJAM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1c(con1)Br
CACTVS 3.385Brc1conc1
FormulaC3 H2 Br N O
Name4-bromanyl-1,2-oxazole
ChEMBL
DrugBank
ZINCZINC000004235230
PDB chain7ppx Chain AAA Residue 1203 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7ppx Mapping Ligand Interactions of Bromodomains BRD4 and ATAD2 with FragLites and PepLites─Halogenated Probes of Druglike and Peptide-like Molecular Interactions.
Resolution1.35 Å
Binding residue
(original residue number in PDB)		K1037 D1048 D1052
Binding residue
(residue number reindexed from 1)		K59 D70 D74
Annotation score1
Enzymatic activity
Enzyme Commision number 3.6.1.-
External links
PDB RCSB:7ppx, PDBe:7ppx, PDBj:7ppx
PDBsum7ppx
PubMed36367089
UniProtQ6PL18|ATAD2_HUMAN ATPase family AAA domain-containing protein 2 (Gene Name=ATAD2)

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