Structure of PDB 6epx Chain A Binding Site BS01

Receptor Information
>6epx 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 IDBQW
InChIInChI=1S/C9H17N5O2S/c1-4(12-8(10)11)7(16)14-9-13-6(3-17-9)5(2)15/h4,6,9,13H,3H2,1-2H3,(H,14,16)(H4,10,11,12)/t4-,6?,9?/m1/s1
InChIKeyLAWADVQORXPDOH-VKJXWFFISA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C(=O)NC1NC(CS1)C(=O)C)NC(=N)N
CACTVS 3.385C[CH](NC(N)=N)C(=O)N[CH]1N[CH](CS1)C(C)=O
OpenEye OEToolkits 2.0.6[H]/N=C(/N)\N[C@H](C)C(=O)NC1NC(CS1)C(=O)C
CACTVS 3.385C[C@@H](NC(N)=N)C(=O)N[C@@H]1N[C@@H](CS1)C(C)=O
FormulaC9 H17 N5 O2 S
Name(2~{R})-2-carbamimidamido-~{N}-(4-ethanoyl-1,3-thiazolidin-2-yl)propanamide
ChEMBL
DrugBank
ZINC
PDB chain6epx 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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PDB6epx Hitting a Moving Target: Simulation and Crystallography Study of ATAD2 Bromodomain Blockers.
Resolution1.84 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
Enzymatic activity
Enzyme Commision number 3.6.1.-
External links
PDB RCSB:6epx, PDBe:6epx, PDBj:6epx
PDBsum6epx
PubMed32832026
UniProtQ6PL18|ATAD2_HUMAN ATPase family AAA domain-containing protein 2 (Gene Name=ATAD2)

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