Structure of PDB 4qsp Chain A Binding Site BS01

Receptor Information
>4qsp Chain A (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 IDALY
InChIInChI=1S/C8H16N2O3/c1-6(11)10-5-3-2-4-7(9)8(12)13/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1
InChIKeyDTERQYGMUDWYAZ-ZETCQYMHSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(=O)NCCCC[C@H](N)C(O)=O
CACTVS 3.341CC(=O)NCCCC[CH](N)C(O)=O
OpenEye OEToolkits 1.5.0CC(=O)NCCCCC(C(=O)O)N
OpenEye OEToolkits 1.5.0CC(=O)NCCCC[C@@H](C(=O)O)N
ACDLabs 10.04O=C(NCCCCC(N)C(=O)O)C
FormulaC8 H16 N2 O3
NameN(6)-ACETYLLYSINE
ChEMBLCHEMBL1230958
DrugBank
ZINCZINC000001529433
PDB chain4qsp Chain A Residue 1201 [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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PDB4qsp Structure-based approaches towards identification of fragments for the low-druggability ATAD2 bromodomain
Resolution1.6 Å
Binding residue
(original residue number in PDB)		V1013 N1064 I1074
Binding residue
(residue number reindexed from 1)		V35 N86 I96
Annotation score1
Enzymatic activity
Enzyme Commision number 3.6.1.-
External links
PDB RCSB:4qsp, PDBe:4qsp, PDBj:4qsp
PDBsum4qsp
PubMed
UniProtQ6PL18|ATAD2_HUMAN ATPase family AAA domain-containing protein 2 (Gene Name=ATAD2)

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