Structure of PDB 4qst Chain A Binding Site BS01

Receptor Information
>4qst 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 ID12Q
InChIInChI=1S/C10H9NO/c1-11-9-5-3-2-4-8(9)6-7-10(11)12/h2-7H,1H3
InChIKeyQYEMNJMSULGQRD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CN1c2ccccc2C=CC1=O
CACTVS 3.341CN1C(=O)C=Cc2ccccc12
ACDLabs 10.04O=C2C=Cc1c(cccc1)N2C
FormulaC10 H9 N O
Name1-METHYLQUINOLIN-2(1H)-ONE;
1-METHYL-2-QUINOLONE
ChEMBLCHEMBL216146
DrugBankDB04580
ZINCZINC000000336851
PDB chain4qst 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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PDB4qst Structure-based approaches towards identification of fragments for the low-druggability ATAD2 bromodomain
Resolution2.05 Å
Binding residue
(original residue number in PDB)		V1008 V1013 N1064 I1074
Binding residue
(residue number reindexed from 1)		V30 V35 N86 I96
Annotation score1
Binding affinityBindingDB: IC50=>100000nM
Enzymatic activity
Enzyme Commision number 3.6.1.-
External links
PDB RCSB:4qst, PDBe:4qst, PDBj:4qst
PDBsum4qst
PubMed
UniProtQ6PL18|ATAD2_HUMAN ATPase family AAA domain-containing protein 2 (Gene Name=ATAD2)

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