Structure of PDB 7r00 Chain AAA Binding Site BS01

Receptor Information
>7r00 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 IDHWC
InChIInChI=1S/C6H7BrN2O/c1-9-3-4(7)2-5(8)6(9)10/h2-3H,8H2,1H3
InChIKeyKRUDZWOELKQDJW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN1C=C(C=C(C1=O)N)Br
CACTVS 3.385CN1C=C(Br)C=C(N)C1=O
FormulaC6 H7 Br N2 O
Name3-azanyl-5-bromanyl-1-methyl-pyridin-2-one
ChEMBLCHEMBL5284806
DrugBank
ZINCZINC000044682116
PDB chain7r00 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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PDB7r00 Mapping Ligand Interactions of Bromodomains BRD4 and ATAD2 with FragLites and PepLites─Halogenated Probes of Druglike and Peptide-like Molecular Interactions.
Resolution1.48 Å
Binding residue
(original residue number in PDB)		V1008 Y1063 N1064
Binding residue
(residue number reindexed from 1)		V30 Y85 N86
Annotation score1
Enzymatic activity
Enzyme Commision number 3.6.1.-
External links
PDB RCSB:7r00, PDBe:7r00, PDBj:7r00
PDBsum7r00
PubMed36367089
UniProtQ6PL18|ATAD2_HUMAN ATPase family AAA domain-containing protein 2 (Gene Name=ATAD2)

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