Structure of PDB 7p85 Chain A Binding Site BS02

Receptor Information

>7p85 Chain A (length=335) Species: 293 (Brevundimonas diminuta)

SIGTGDRINTVRGPITISEAGFTLTHEHIVGSSAGFLRAWPEFFGSRAAL
MEKAVRGLRRARAAGVRTIVDVSTFDIGRDVSLLAEVSEAADVHIVAATG
LWEDPPLSMRLRSVEELTQFFLREIQYGIEDTGIRAGIIKVATNGKATPF
QELVLRAAARASLATGVPVTTHTDASQRDGEQQAAIFESEGLDPSRVVIG
HSDGTDDLDYLTALAARGYLIGLDGIPHSAIGLEDNASASSWLGNRSWQT
RALLIKALIDQGYVKQILVSNDWLFGFSSWVTNIMDVMDSVNPDGMAFIP
LRVIPFLREKGVSQETLATITVENPARFLSPTLRA

Ligand information

• Ligand ID: ZN
• InChI: InChI=1S/Zn/q+2
• InChIKey: PTFCDOFLOPIGGS-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.341: [Zn++]
  ACDLabs 10.04
  OpenEye OEToolkits 1.5.0: [Zn+2]
• Formula: Zn
• Name: ZINC ION
• ChEMBL: CHEMBL1236970
• DrugBank: DB14532
• PDB chain: 7p85 Chain A Residue 403

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7p85 Structural and Functional Analysis of a Highly Active Designed Phosphotriesterase for the Detoxification of Organophosphate Nerve Agents Reveals an Unpredicted Conformation of the Active Site Loop.
• Resolution: 1.47 Å
• Binding residue (original residue number in PDB): H55 H57 D301
• Binding residue (residue number reindexed from 1): H26 H28 D272
• Annotation score: 1

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:7p85, PDBe:7p85, PDBj:7p85
• PDBsum: 7p85
• PubMed: 36752589
• UniProt: P0A434|OPD_BREDI Parathion hydrolase (Gene Name=opd)