Structure of PDB 7qum Chain AAA Binding Site BS01

Receptor Information
>7qum 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 IDPYZ
InChIInChI=1S/C3H3IN2/c4-3-1-5-6-2-3/h1-2H,(H,5,6)
InChIKeyLLNQWPTUJJYTTE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04Ic1cnnc1
OpenEye OEToolkits 1.5.0c1c(cn[nH]1)I
CACTVS 3.341Ic1c[nH]nc1
FormulaC3 H3 I N2
Name4-IODOPYRAZOLE
ChEMBL
DrugBankDB02721
ZINCZINC000002046962
PDB chain7qum Chain AAA Residue 1210 [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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PDB7qum Mapping Ligand Interactions of Bromodomains BRD4 and ATAD2 with FragLites and PepLites─Halogenated Probes of Druglike and Peptide-like Molecular Interactions.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		F992 N995 R999 E1092
Binding residue
(residue number reindexed from 1)		F14 N17 R21 E114
Annotation score1
Enzymatic activity
Enzyme Commision number 3.6.1.-
External links
PDB RCSB:7qum, PDBe:7qum, PDBj:7qum
PDBsum7qum
PubMed36367089
UniProtQ6PL18|ATAD2_HUMAN ATPase family AAA domain-containing protein 2 (Gene Name=ATAD2)

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