Structure of PDB 6uqw Chain A Binding Site BS03

Receptor Information
>6uqw 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
RPACANPDQYYFWDEWHPTRRVHQLAGEAMAARYAR
Ligand information
Ligand IDETM
InChIInChI=1S/C5H13NS/c1-6(2,3)4-5-7/h4-5H2,1-3H3/p+1
InChIKeyVFUGTBZQGUVGEX-UHFFFAOYSA-O
SMILES
SoftwareSMILES
ACDLabs 10.04SCC[N+](C)(C)C
CACTVS 3.341
OpenEye OEToolkits 1.5.0		C[N+](C)(C)CCS
FormulaC5 H14 N S
Name2-(TRIMETHYLAMMONIUM)ETHYL THIOL
ChEMBLCHEMBL136145
DrugBankDB01803
ZINCZINC000005299036
PDB chain6uqw Chain A Residue 404 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6uqw Structural insights into the putative bacterial acetylcholinesterase ChoE and its substrate inhibition mechanism.
Resolution1.65 Å
Binding residue
(original residue number in PDB)		Y106 Y107 W287
Binding residue
(residue number reindexed from 1)		Y85 Y86 W266
Annotation score2
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

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Molecular Function
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Cellular Component
External links
PDB RCSB:6uqw, PDBe:6uqw, PDBj:6uqw
PDBsum6uqw
PubMed32371400
UniProtQ9HUP2

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