Structure of PDB 4zwo Chain B Binding Site BS01

Receptor Information

>4zwo Chain B (length=434) Species: 232 (Alteromonas sp.)

KLAVLYAEHIATLQKRTREIIERENLDGVVFHSGQAKRQFLDDMYYPFKV
NPQFKAWLPVIDNPHCWIVANGTDKPKLIFYRPVDFWHKVNEYWADYFDI
ELLVKPDQVEKLLPYDKARFAYIGEYLEVAQALGFELMNPEPVMNFYHYH
RAYKTQYELACMREANKIAVQGHKAARDAFFQGKSEFEIQQAYLLATQHS
ENDTPFGNIVALNENCAILHYTHFDRVAPATHRSFLIDAGANFNGYAADI
TRTYDFTGEGEFAELVATMKQHQIALCNQLAPGKLYGELHLDCHQRVAQT
LSDFNIVNLSADEIVAKGITSTFFPHGLGHHIGLQVHDVGGFMADEQGAH
QEPPEGHPFLRCTRKIEANQVFTIEPGLYFIDSLLGDLAATDNNQHINWD
KVAELKPFGGIRIEDNIIVHEDSLENMTRELELD

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: 4zwo Chain B Residue 501

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4zwo Engineering the Organophosphorus Acid Anhydrolase Enzyme for Increased Catalytic Efficiency and Broadened Stereospecificity on Russian VX.
• Resolution: 2.141 Å
• Binding residue (original residue number in PDB): D244 D255 E420
• Binding residue (residue number reindexed from 1): D238 D249 E414
• 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): D43 H220 D238 D249 H326 H330 H337 E375 Y379 R412 E414
• 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:4zwo, PDBe:4zwo, PDBj:4zwo
• PDBsum: 4zwo
• PubMed: 26418828
• UniProt: Q44238|PEPQ_ALTSX Xaa-Pro dipeptidase (Gene Name=pepQ)