Structure of PDB 7qzz Chain AAA Binding Site BS02

Receptor Information
>7qzz 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 IDHHT
InChIInChI=1S/C9H9BrO3/c1-13-8-5-7(10)3-2-6(8)4-9(11)12/h2-3,5H,4H2,1H3,(H,11,12)
InChIKeyRNRCAQYXOAHKGD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1cc(Br)ccc1CC(O)=O
OpenEye OEToolkits 2.0.6COc1cc(ccc1CC(=O)O)Br
FormulaC9 H9 Br O3
Name2-(4-bromanyl-2-methoxy-phenyl)ethanoic acid
ChEMBL
DrugBank
ZINCZINC000079362741
PDB chain7qzz Chain AAA Residue 1207 [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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PDB7qzz Mapping Ligand Interactions of Bromodomains BRD4 and ATAD2 with FragLites and PepLites─Halogenated Probes of Druglike and Peptide-like Molecular Interactions.
Resolution2.52 Å
Binding residue
(original residue number in PDB)		H998 A1001 T1010 S1032 I1035
Binding residue
(residue number reindexed from 1)		H20 A23 T32 S54 I57
Annotation score1
Enzymatic activity
Enzyme Commision number 3.6.1.-
External links
PDB RCSB:7qzz, PDBe:7qzz, PDBj:7qzz
PDBsum7qzz
PubMed36367089
UniProtQ6PL18|ATAD2_HUMAN ATPase family AAA domain-containing protein 2 (Gene Name=ATAD2)

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