Structure of PDB 6epv Chain A Binding Site BS01

Receptor Information
>6epv 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 IDBQT
InChIInChI=1S/C10H13N3O2S/c1-5(11)9(15)13-10-12-8-6(14)3-2-4-7(8)16-10/h5H,2-4,11H2,1H3,(H,12,13,15)/t5-/m1/s1
InChIKeyIOUBCOWUBQDGKF-RXMQYKEDSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[CH](N)C(=O)Nc1sc2CCCC(=O)c2n1
CACTVS 3.385C[C@@H](N)C(=O)Nc1sc2CCCC(=O)c2n1
OpenEye OEToolkits 2.0.6CC(C(=O)Nc1nc2c(s1)CCCC2=O)N
OpenEye OEToolkits 2.0.6C[C@H](C(=O)Nc1nc2c(s1)CCCC2=O)N
FormulaC10 H13 N3 O2 S
Name(2~{R})-2-azanyl-~{N}-(4-oxidanylidene-6,7-dihydro-5~{H}-1,3-benzothiazol-2-yl)propanamide
ChEMBLCHEMBL4636323
DrugBank
ZINC
PDB chain6epv Chain A Residue 1202 [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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PDB6epv Hitting a Moving Target: Simulation and Crystallography Study of ATAD2 Bromodomain Blockers.
Resolution1.793 Å
Binding residue
(original residue number in PDB)		Y1063 N1064 G1070 D1071
Binding residue
(residue number reindexed from 1)		Y85 N86 G92 D93
Annotation score1
Binding affinityBindingDB: IC50=>150000nM
Enzymatic activity
Enzyme Commision number 3.6.1.-
External links
PDB RCSB:6epv, PDBe:6epv, PDBj:6epv
PDBsum6epv
PubMed32832026
UniProtQ6PL18|ATAD2_HUMAN ATPase family AAA domain-containing protein 2 (Gene Name=ATAD2)

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