Structure of PDB 4zwu Chain B Binding Site BS02

Receptor Information

>4zwu Chain B (length=435) Species: 232 (Alteromonas sp.)

NKLAVLYAEHIATLQKRTREIIERENLDGVVFHSGQAKRQFLDDMYYPFK
VNPQFKAWLPVIDNPHCWIVANGTDKPKLIFYRPVDFWHEPNEYWADYFD
IELLVKPDQVEKLLPYDKARFAYIGEYLEVAQALGFELMNPEPVMNFYHY
HRAYKTQYELACMREANKIAVQGHKAARDAFFQGKSEFEIQQAYLLATQH
SENDTPFGNYVALNENCAILHYTHFDRVAPATHRSFLIDAGANFNGYAAD
ITRTYDFTGEGEFAELVATMKQHQIALCNQLAPGKLYGELHLDCHQRVAQ
TLSDFNIVNLSADEIVAKGITSTFFPHGLGHHIGLQLHDVGGFMADEQGA
HQEPPEGHPFLRCTRKIEANQVFTIEPGLYFIDSLLGDLAATDNNQHINW
DKVAELKPFGGIRIEDNIIVHEDSLENMTRELELD

Ligand information

• Ligand ID: MN
• InChI: InChI=1S/Mn/q+2
• InChIKey: WAEMQWOKJMHJLA-UHFFFAOYSA-N
• SMILES:
  ACDLabs 10.04
  OpenEye OEToolkits 1.5.0: [Mn+2]
  CACTVS 3.341: [Mn++]
• Formula: Mn
• Name: MANGANESE (II) ION
• DrugBank: DB06757
• PDB chain: 4zwu Chain B Residue 503

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4zwu Engineering the Organophosphorus Acid Anhydrolase Enzyme for Increased Catalytic Efficiency and Broadened Stereospecificity on Russian VX.
• Resolution: 2.2 Å
• Binding residue (original residue number in PDB): D244 D255 E420
• Binding residue (residue number reindexed from 1): D239 D250 E415
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): D45 H226 D244 D255 H332 H336 H343 E381 Y385 R418 E420
• Catalytic site (residue number reindexed from 1): D44 H221 D239 D250 H327 H331 H338 E376 Y380 R413 E415
• Enzyme Commision number: 3.1.8.1: aryldialkylphosphatase.
  3.4.13.9: Xaa-Pro dipeptidase.
  3.8.2.2: diisopropyl-fluorophosphatase.

Gene Ontology

Molecular Function

• GO:0016795 phosphoric triester hydrolase activity

External links

• PDB: RCSB:4zwu, PDBe:4zwu, PDBj:4zwu
• PDBsum: 4zwu
• PubMed: 26418828
• UniProt: Q44238|PEPQ_ALTSX Xaa-Pro dipeptidase (Gene Name=pepQ)