Structure of PDB 7qyl Chain AAA Binding Site BS01

Receptor Information
>7qyl 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 IDUU1
InChIInChI=1S/C5H7BrN2O/c6-5-3-7-8(4-5)1-2-9/h3-4,9H,1-2H2
InChIKeyREUWXYIZJBMWPB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01n1cc(cn1CCO)Br
CACTVS 3.385OCCn1cc(Br)cn1
OpenEye OEToolkits 2.0.7c1c(cn(n1)CCO)Br
FormulaC5 H7 Br N2 O
Name2-(4-bromo-1H-pyrazol-1-yl)ethan-1-ol
ChEMBL
DrugBank
ZINCZINC000012357746
PDB chain7qyl Chain AAA Residue 1203 [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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PDB7qyl Mapping Ligand Interactions of Bromodomains BRD4 and ATAD2 with FragLites and PepLites─Halogenated Probes of Druglike and Peptide-like Molecular Interactions.
Resolution1.44 Å
Binding residue
(original residue number in PDB)		D1054 C1057 S1058 R1082
Binding residue
(residue number reindexed from 1)		D76 C79 S80 R104
Annotation score1
Enzymatic activity
Enzyme Commision number 3.6.1.-
External links
PDB RCSB:7qyl, PDBe:7qyl, PDBj:7qyl
PDBsum7qyl
PubMed36367089
UniProtQ6PL18|ATAD2_HUMAN ATPase family AAA domain-containing protein 2 (Gene Name=ATAD2)

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