Structure of PDB 6uqy Chain A Binding Site BS01

Receptor Information
>6uqy Chain A (length=286) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TSPLLAPVRQIHAFGDSYSDNGESQRLTREMLAKGIAGAQALPGEVYWQG
RWSNGPTAVEVLARQLGAQLADHAVGGAKSGADNYYGWMSAYRHTGLAGQ
VDAYLATLDGKPVDGQALHFIFVSANDFFEHEDFAGEQPLEQLAGSSVAN
IRAAVQRLGEAGARRFLVVSSTDLSVVPAVVAGNRVERAQRYLQAVNASL
PIQLAALRKTRGLELSWFDHLTFSRHLRRNPARYGLVELDAPCQPTQPSV
RPACANPDQYYFWDEWNPTRRVHQLAGEAMAARYAR
Ligand information
Ligand IDAT3
InChIInChI=1S/C7H16NOS/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1
InChIKeyGFFIJCYHQYHUHB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341
OpenEye OEToolkits 1.5.0		CC(=O)SCC[N+](C)(C)C
ACDLabs 10.04O=C(SCC[N+](C)(C)C)C
FormulaC7 H16 N O S
NameACETYLTHIOCHOLINE;
2-{[(1S)-1-HYDROXYETHYL]THIO}-N,N,N-TRIMETHYLETHANAMINIUM
ChEMBLCHEMBL1231076
DrugBank
ZINCZINC000000163689
PDB chain6uqy Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6uqy Structural insights into the putative bacterial acetylcholinesterase ChoE and its substrate inhibition mechanism.
Resolution1.57 Å
Binding residue
(original residue number in PDB)		D37 S38 Y39 Y106 Y107 N147 W287
Binding residue
(residue number reindexed from 1)		D16 S17 Y18 Y85 Y86 N126 W266
Annotation score1
Enzymatic activity
Enzyme Commision number 3.1.-.-
Gene Ontology
Molecular Function
GO:0004104 cholinesterase activity
GO:0016788 hydrolase activity, acting on ester bonds
Cellular Component
GO:0005576 extracellular region

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:6uqy, PDBe:6uqy, PDBj:6uqy
PDBsum6uqy
PubMed32371400
UniProtQ9HUP2

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