Structure of PDB 6ur1 Chain B Binding Site BS01

Receptor Information
>6ur1 Chain B (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 IDACT
InChIInChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/p-1
InChIKeyQTBSBXVTEAMEQO-UHFFFAOYSA-M
SMILES
SoftwareSMILES
ACDLabs 10.04[O-]C(=O)C
OpenEye OEToolkits 1.5.0CC(=O)[O-]
CACTVS 3.341CC([O-])=O
FormulaC2 H3 O2
NameACETATE ION
ChEMBL
DrugBankDB14511
ZINC
PDB chain6ur1 Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6ur1 Structural insights into the putative bacterial acetylcholinesterase ChoE and its substrate inhibition mechanism.
Resolution1.42 Å
Binding residue
(original residue number in PDB)		A38 Y39 G98 N147 H288
Binding residue
(residue number reindexed from 1)		A17 Y18 G77 N126 H267
Annotation score1
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
PDBsum6ur1
PubMed32371400
UniProtQ9HUP2

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