Structure of PDB 7qu7 Chain AAA Binding Site BS01

Receptor Information
>7qu7 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 IDHH8
InChIInChI=1S/C8H5BrN2/c9-7-3-5-11-8-6(7)2-1-4-10-8/h1-5H
InChIKeyQYXNSNJTMIEAPG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Brc1ccnc2ncccc12
OpenEye OEToolkits 2.0.6c1cc2c(ccnc2nc1)Br
FormulaC8 H5 Br N2
Name4-bromanyl-1,8-naphthyridine
ChEMBL
DrugBank
ZINCZINC000036533204
PDB chain7qu7 Chain AAA Residue 1208 [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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PDB7qu7 Mapping Ligand Interactions of Bromodomains BRD4 and ATAD2 with FragLites and PepLites─Halogenated Probes of Druglike and Peptide-like Molecular Interactions.
Resolution2.13 Å
Binding residue
(original residue number in PDB)		V1013 Y1063 N1064
Binding residue
(residue number reindexed from 1)		V35 Y85 N86
Annotation score1
Enzymatic activity
Enzyme Commision number 3.6.1.-
External links
PDB RCSB:7qu7, PDBe:7qu7, PDBj:7qu7
PDBsum7qu7
PubMed36367089
UniProtQ6PL18|ATAD2_HUMAN ATPase family AAA domain-containing protein 2 (Gene Name=ATAD2)

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