Structure of PDB 8d8x Chain A Binding Site BS02

Receptor Information

>8d8x Chain A (length=287) Species: 208964 (Pseudomonas aeruginosa PAO1)

HTSPLLAPVRQIHAFGDSYSDNGESQRLTREMLAKGIAGAQALPGEVYWQ
GRWSNGPTAVEVLARQLGAQLADHAVGGAKSGADNYYGWMSAYRHTGLAG
QVDAYLATLDGKPVDGQALHFIFVSANDFFEHEDFAGEQPLEQLAGSSVA
NIRAAVQRLGEAGARRFLVVSSTDLSVVPAVVAGNRVERAQRYLQAVNAS
LPIQLAALRKTRGLELSWFDHLTFSRHLRRNPARYGLVELDAPCQPTQPS
VRPACANPDQYYFWDEWHPTRRVHQLAGEAMAARYAR

Ligand information

• Ligand ID: ETM
• InChI: InChI=1S/C5H13NS/c1-6(2,3)4-5-7/h4-5H2,1-3H3/p+1
• InChIKey: VFUGTBZQGUVGEX-UHFFFAOYSA-O
• SMILES:
  ACDLabs 10.04: SCC[N+](C)(C)C
  CACTVS 3.341
  OpenEye OEToolkits 1.5.0: C[N+](C)(C)CCS
• Formula: C5 H14 N S
• Name: 2-(TRIMETHYLAMMONIUM)ETHYL THIOL
• ChEMBL: CHEMBL136145
• DrugBank: DB01803
• ZINC: ZINC000005299036
• PDB chain: 8d8x Chain A Residue 406

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8d8x Crystal structures of bacterial acetylcholinesterase ChoE provide insights into the plasticity of catalytic Ser in regulating the active site geometry and the functional state of the SGNH hydrolases
• Resolution: 1.36 Å
• Binding residue (original residue number in PDB): W73 G98 Y107 N147 W287
• Binding residue (residue number reindexed from 1): W53 G78 Y87 N127 W267
• Annotation score: 2

Gene Ontology

Molecular Function

• GO:0004104 cholinesterase activity
• GO:0016788 hydrolase activity, acting on ester bonds

Cellular Component

• GO:0005576 extracellular region

External links

• PDB: RCSB:8d8x, PDBe:8d8x, PDBj:8d8x
• PDBsum: 8d8x
• UniProt: Q9HUP2