Structure of PDB 4qsu Chain A Binding Site BS01

Receptor Information
>4qsu 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 IDTDR
InChIInChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)
InChIKeyRWQNBRDOKXIBIV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341
OpenEye OEToolkits 1.5.0		CC1=CNC(=O)NC1=O
ACDLabs 10.04O=C1C(=CNC(=O)N1)C
FormulaC5 H6 N2 O2
NameTHYMINE
ChEMBLCHEMBL993
DrugBankDB03462
ZINCZINC000000157062
PDB chain4qsu Chain A Residue 1210 [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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PDB4qsu Structure-based approaches towards identification of fragments for the low-druggability ATAD2 bromodomain
Resolution1.9 Å
Binding residue
(original residue number in PDB)		V1013 N1064 I1074
Binding residue
(residue number reindexed from 1)		V35 N86 I96
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=2.00,Kd=10mM
Enzymatic activity
Enzyme Commision number 3.6.1.-
External links
PDB RCSB:4qsu, PDBe:4qsu, PDBj:4qsu
PDBsum4qsu
PubMed
UniProtQ6PL18|ATAD2_HUMAN ATPase family AAA domain-containing protein 2 (Gene Name=ATAD2)

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