Structure of PDB 7r05 Chain AAA Binding Site BS01

Receptor Information
>7r05 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 IDHQX
InChIInChI=1S/C11H17BrN2O2/c1-4-8(2)10(14-9(3)15)11(16)13-7-5-6-12/h8,10H,4,7H2,1-3H3,(H,13,16)(H,14,15)/t8-,10-/m0/s1
InChIKeyRXUWJGHXIHPACB-WPRPVWTQSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC[C@H](C)[C@@H](C(=O)NCC#CBr)NC(=O)C
CACTVS 3.385CC[C@H](C)[C@H](NC(C)=O)C(=O)NCC#CBr
CACTVS 3.385CC[CH](C)[CH](NC(C)=O)C(=O)NCC#CBr
OpenEye OEToolkits 2.0.7CCC(C)C(C(=O)NCC#CBr)NC(=O)C
FormulaC11 H17 Br N2 O2
Name(2~{S},3~{S})-2-acetamido-~{N}-(3-bromanylprop-2-ynyl)-3-methyl-pentanamide
ChEMBL
DrugBank
ZINC
PDB chain7r05 Chain AAA Residue 1206 [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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PDB7r05 Mapping Ligand Interactions of Bromodomains BRD4 and ATAD2 with FragLites and PepLites─Halogenated Probes of Druglike and Peptide-like Molecular Interactions.
Resolution1.53 Å
Binding residue
(original residue number in PDB)		V1008 V1013 Y1063 N1064 I1074
Binding residue
(residue number reindexed from 1)		V30 V35 Y85 N86 I96
Annotation score1
Enzymatic activity
Enzyme Commision number 3.6.1.-
External links
PDB RCSB:7r05, PDBe:7r05, PDBj:7r05
PDBsum7r05
PubMed36367089
UniProtQ6PL18|ATAD2_HUMAN ATPase family AAA domain-containing protein 2 (Gene Name=ATAD2)

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