Structure of PDB 8p7s Chain A Binding Site BS04

Receptor Information

>8p7s Chain A (length=327) Species: 293 (Brevundimonas diminuta)

DRINTVRGPITISEAGFTLTHEHICGSSAGFLRAWPEFFGSRAALVEKAV
RGLRRARAAGVRTIVDVSTFDIGRDVSLLAEVSRAADVHIVAATGLWEDP
PLSMRLRSVEELTQFFLREIQYGIEDTGIRAGIIKVATNGKATPFQELVL
RAAARASLATGVPVTTHTAASQRDGEQQAAIFESEGLSPSRVCIGHSDDT
DDLSYLTALAARGYLIGLDGIPHSAIGLEDNASASALLGNRSWQTRALLI
KALIDQGYMKQILVSNDWLFGFSSYVTNIMDVMDSVNPDGMAFIPLRVIP
FLREKGVSQETLAGITVTNPARFLSPT

Ligand information

• Ligand ID: VX
• InChI: InChI=1S/C3H9O3P/c1-3-6-7(2,4)5/h3H2,1-2H3,(H,4,5)
• InChIKey: UFZOPKFMKMAWLU-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: CCO[P@](=O)(C)O
  CACTVS 3.341: CCO[P](C)(O)=O
  CACTVS 3.341: CCO[P@](C)(O)=O
  OpenEye OEToolkits 1.5.0: CCOP(=O)(C)O
  ACDLabs 10.04: O=P(O)(OCC)C
• Formula: C3 H9 O3 P
• Name: O-ETHYLMETHYLPHOSPHONIC ACID ESTER GROUP
• ZINC: ZINC000002557021
• PDB chain: 8p7s Chain A Residue 408

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8p7s The impact of molecular variants, crystallization conditions and the space group on ligand–protein complexes: a case study on bacterial phosphotriesterase
• Resolution: 1.77 Å
• Binding residue (original residue number in PDB): H57 W131 H201 H230 D301
• Binding residue (residue number reindexed from 1): H23 W97 H167 H196 D267
• Annotation score: 2

Enzymatic activity

• Enzyme Commision number: 3.1.8.1: aryldialkylphosphatase.

Gene Ontology

Molecular Function

• GO:0004063 aryldialkylphosphatase activity
• GO:0008270 zinc ion binding
• GO:0016787 hydrolase activity
• GO:0016788 hydrolase activity, acting on ester bonds
• GO:0046872 metal ion binding

Biological Process

• GO:0009056 catabolic process

Cellular Component

• GO:0005886 plasma membrane

External links

• PDB: RCSB:8p7s, PDBe:8p7s, PDBj:8p7s
• PDBsum: 8p7s
• PubMed: 37860961
• UniProt: P0A434|OPD_BREDI Parathion hydrolase (Gene Name=opd)