Structure of PDB 4qsw Chain A Binding Site BS01

Receptor Information
>4qsw 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 ID38T
InChIInChI=1S/C10H14N2O6/c1-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)18-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17)/t5-,6-,7-,9-/m1/s1
InChIKeyDWRXFEITVBNRMK-JXOAFFINSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)O
CACTVS 3.385CC1=CN([CH]2O[CH](CO)[CH](O)[CH]2O)C(=O)NC1=O
OpenEye OEToolkits 1.7.6CC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O
CACTVS 3.385CC1=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)NC1=O
ACDLabs 12.01O=C1NC(=O)N(C=C1C)C2OC(C(O)C2O)CO
FormulaC10 H14 N2 O6
Name5-methyluridine
ChEMBLCHEMBL106175
DrugBank
ZINCZINC000002583634
PDB chain4qsw 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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PDB4qsw Structure-based approaches towards identification of fragments for the low-druggability ATAD2 bromodomain
Resolution1.8 Å
Binding residue
(original residue number in PDB)		V1008 D1014 E1017 N1064 I1074
Binding residue
(residue number reindexed from 1)		V30 D36 E39 N86 I96
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=1.68,Kd=21mM
Enzymatic activity
Enzyme Commision number 3.6.1.-
External links
PDB RCSB:4qsw, PDBe:4qsw, PDBj:4qsw
PDBsum4qsw
PubMed
UniProtQ6PL18|ATAD2_HUMAN ATPase family AAA domain-containing protein 2 (Gene Name=ATAD2)

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