Structure of PDB 4qsx Chain A Binding Site BS01

Receptor Information
>4qsx 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 ID38S
InChIInChI=1S/C10H14N2O4/c1-6-4-12(10(15)11-9(6)14)8-3-2-7(5-13)16-8/h4,7-8,13H,2-3,5H2,1H3,(H,11,14,15)/t7-,8+/m0/s1
InChIKeyXKKCQTLDIPIRQD-JGVFFNPUSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC1=CN([C@H]2CC[C@@H](CO)O2)C(=O)NC1=O
OpenEye OEToolkits 1.7.6CC1=CN(C(=O)NC1=O)C2CCC(O2)CO
ACDLabs 12.01O=C1NC(=O)N(C=C1C)C2OC(CC2)CO
CACTVS 3.385CC1=CN([CH]2CC[CH](CO)O2)C(=O)NC1=O
OpenEye OEToolkits 1.7.6CC1=CN(C(=O)NC1=O)[C@H]2CC[C@H](O2)CO
FormulaC10 H14 N2 O4
Name1-[(2R,5S)-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5-methylpyrimidine-2,4(1H,3H)-dione;
3'-deoxy thymidine
ChEMBLCHEMBL444314
DrugBank
ZINCZINC000000120584
PDB chain4qsx Chain A Residue 1207 [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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PDB4qsx Structure-based approaches towards identification of fragments for the low-druggability ATAD2 bromodomain
Resolution1.93 Å
Binding residue
(original residue number in PDB)		V1008 Y1063 N1064 I1074
Binding residue
(residue number reindexed from 1)		V30 Y85 N86 I96
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=1.74,Kd=18mM
Enzymatic activity
Enzyme Commision number 3.6.1.-
External links
PDB RCSB:4qsx, PDBe:4qsx, PDBj:4qsx
PDBsum4qsx
PubMed
UniProtQ6PL18|ATAD2_HUMAN ATPase family AAA domain-containing protein 2 (Gene Name=ATAD2)

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