Structure of PDB 3cs2 Chain P Binding Site BS01

Receptor Information

>3cs2 Chain P (length=330) Species: 293 (Brevundimonas diminuta)

GDRINTVRGPITISEAGFTLTHEHICASSAGFLRAWPEFFGSRKALAEKA
VRGLRRARAAGVRTIVDVSTFDIGRDVSLLAEVSRAADVHIVAATGLWFD
PPLSMRLRSVEELTQFFLREIQYGIEDTGIRAGIIKVATTGKATPFQELV
LKAAARASLATGVPVTTHTAASQRDGEQQAAIFESEGLSPSRVCIGHSDD
TDDLSYLTALAARGYLIGLDHIPHSAIGLEDNASASALLGIRSWQTRALL
IKALIDQGYMKQILVSNDWLFGFSSYVTNIMDVMDRVNPDGMAFIPLRVI
PFLREKGVPQETLAGITVTNPARFLSPTLR

Ligand information

• Ligand ID: CAC
• InChI: InChI=1S/C2H7AsO2/c1-3(2,4)5/h1-2H3,(H,4,5)/p-1
• InChIKey: OGGXGZAMXPVRFZ-UHFFFAOYSA-M
• SMILES:
  OpenEye OEToolkits 1.7.0: C[As](=O)(C)[O-]
  CACTVS 3.370: C[As](C)([O-])=O
  ACDLabs 12.01: [O-][As](=O)(C)C
• Formula: C2 H6 As O2
• Name: CACODYLATE ION;
  dimethylarsinate
• PDB chain: 3cs2 Chain P Residue 4

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3cs2 Structure of diethyl phosphate bound to the binuclear metal center of phosphotriesterase.
• Resolution: 1.95 Å
• Binding residue (original residue number in PDB): H57 W131 K169 H201 D301
• Binding residue (residue number reindexed from 1): H24 W98 K136 H168 D268
• 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:3cs2, PDBe:3cs2, PDBj:3cs2
• PDBsum: 3cs2
• PubMed: 18702530
• UniProt: P0A434|OPD_BREDI Parathion hydrolase (Gene Name=opd)