Structure of PDB 7z9n Chain AAA Binding Site BS01

Receptor Information
>7z9n 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 IDIJ3
InChIInChI=1S/C10H19BrN2O2/c1-7(2)9(13-8(3)14)10(15)12-6-4-5-11/h7,9H,4-6H2,1-3H3,(H,12,15)(H,13,14)/t9-/m0/s1
InChIKeyIEVYCEWEWALKSB-VIFPVBQESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)[C@@H](C(=O)NCCCBr)NC(=O)C
CACTVS 3.385CC(C)[C@H](NC(C)=O)C(=O)NCCCBr
CACTVS 3.385CC(C)[CH](NC(C)=O)C(=O)NCCCBr
OpenEye OEToolkits 2.0.7CC(C)C(C(=O)NCCCBr)NC(=O)C
FormulaC10 H19 Br N2 O2
Name(2~{S})-2-acetamido-~{N}-(3-bromanylpropyl)-3-methyl-butanamide
ChEMBL
DrugBank
ZINC
PDB chain7z9n 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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PDB7z9n Mapping Ligand Interactions of Bromodomains BRD4 and ATAD2 with FragLites and PepLites─Halogenated Probes of Druglike and Peptide-like Molecular Interactions.
Resolution1.34 Å
Binding residue
(original residue number in PDB)		Y1063 N1064 I1074
Binding residue
(residue number reindexed from 1)		Y85 N86 I96
Annotation score1
Enzymatic activity
Enzyme Commision number 3.6.1.-
External links
PDB RCSB:7z9n, PDBe:7z9n, PDBj:7z9n
PDBsum7z9n
PubMed36367089
UniProtQ6PL18|ATAD2_HUMAN ATPase family AAA domain-containing protein 2 (Gene Name=ATAD2)

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