Structure of PDB 6ur1 Chain A Binding Site BS02

Receptor Information

>6ur1 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]

TSPLLAPVRQIHAFGDAYSDNGESQRLTREMLAKGIAGAQALPGEVYWQG
RWSNGPTAVEVLARQLGAQLADHAVGGAKSGADNYYGWMSAYRHTGLAGQ
VDAYLATLDGKPVDGQALHFIFVSANDFFEHEDFAGEQPLEQLAGSSVAN
IRAAVQRLGEAGARRFLVVSSTDLSVVPAVVAGNRVERAQRYLQAVNASL
PIQLAALRKTRGLELSWFDHLTFSRHLRRNPARYGLVELDAPCQPTQPSV
RPACANPDQYYFWDEWHPTRRVHQLAGEAMAARYAR

Ligand information

Ligand ID

AT3

InChI

InChI=1S/C7H16NOS/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1

InChIKey

GFFIJCYHQYHUHB-UHFFFAOYSA-N

SMILES

Software	SMILES
CACTVS 3.341 OpenEye OEToolkits 1.5.0	CC(=O)SCC[N+](C)(C)C
ACDLabs 10.04	O=C(SCC[N+](C)(C)C)C

Formula

C7 H16 N O S

Name

ACETYLTHIOCHOLINE;
2-{[(1S)-1-HYDROXYETHYL]THIO}-N,N,N-TRIMETHYLETHANAMINIUM

PDB chain

6ur1 Chain A Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	6ur1 Structural insights into the putative bacterial acetylcholinesterase ChoE and its substrate inhibition mechanism.
Resolution	1.42 Å
Binding residue (original residue number in PDB)	W73 Y106 Y107 W287
Binding residue (residue number reindexed from 1)	W52 Y85 Y86 W266
Annotation score	1

Enzymatic activity

Enzyme Commision number

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:6ur1, PDBe:6ur1, PDBj:6ur1
PDBsum	6ur1
PubMed	32371400
UniProt	Q9HUP2

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