Structure of PDB 5a5n Chain A Binding Site BS01

Receptor Information
>5a5n 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 ID8WS
InChIInChI=1S/C11H21N3O3/c1-8(15)13-7-5-4-6-10(11(17)12-3)14-9(2)16/h10H,4-7H2,1-3H3,(H,12,17)(H,13,15)(H,14,16)/t10-/m0/s1
InChIKeyRWBIXQSLRNBRKV-JTQLQIEISA-N
SMILES
SoftwareSMILES
CACTVS 3.385CNC(=O)[CH](CCCCNC(C)=O)NC(C)=O
OpenEye OEToolkits 1.7.6CC(=O)NCCCC[C@@H](C(=O)NC)NC(=O)C
OpenEye OEToolkits 1.7.6CC(=O)NCCCCC(C(=O)NC)NC(=O)C
CACTVS 3.385CNC(=O)[C@H](CCCCNC(C)=O)NC(C)=O
FormulaC11 H21 N3 O3
Name(2S)-2,6-diacetamido-N-methyl-hexanamide
ChEMBL
DrugBank
ZINCZINC000056870888
PDB chain5a5n Chain A Residue 2111 [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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PDB5a5n Fragment-Based Discovery of Low-Micromolar Atad2 Bromodomain Inhibitors.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		V1018 I1074
Binding residue
(residue number reindexed from 1)		V40 I96
Annotation score1
Enzymatic activity
Enzyme Commision number 3.6.1.-
External links
PDB RCSB:5a5n, PDBe:5a5n, PDBj:5a5n
PDBsum5a5n
PubMed26155854
UniProtQ6PL18|ATAD2_HUMAN ATPase family AAA domain-containing protein 2 (Gene Name=ATAD2)

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