Structure of PDB 8d8y Chain A Binding Site BS01

Receptor Information

>8d8y Chain A (length=287) Species: 208964 (Pseudomonas aeruginosa PAO1)

HTSPLLAPVRQIHAFGDSYSDNGESQRLTREMLAKGIAGAQALPGEVYWQ
GRWSNGPTAVEVLARQLGAQLADHAVGGAKSGADNYYGWMSAYRHTGLAG
QVDAYLATLDGKPVDGQALHFIFVSAADFFEHEDFAGEQPLEQLAGSSVA
NIRAAVQRLGEAGARRFLVVSSTDLSVVPAVVAGNRVERAQRYLQAVNAS
LPIQLAALRKTRGLELSWFDHLTFSRHLRRNPARYGLVELDAPCQPTQPS
VRPACANPDQYYFWDEWHPTRRVHQLAGEAMAARYAR

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:
  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
• ChEMBL: CHEMBL1231076
• ZINC: ZINC000000163689
• PDB chain: 8d8y Chain A Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8d8y 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: 1.54 Å
• Binding residue (original residue number in PDB): D37 S38 G98 Y106 Y107 F150 H288
• Binding residue (residue number reindexed from 1): D17 S18 G78 Y86 Y87 F130 H268
• Annotation score: 1

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:8d8y, PDBe:8d8y, PDBj:8d8y
• PDBsum: 8d8y
• UniProt: Q9HUP2