Structure of PDB 3kgg Chain A Binding Site BS02

Receptor Information

>3kgg Chain A (length=313) Species: 6622 (Loligo vulgaris)

EIPVIEPLFTKVTEDIPGAEGPVFDKNGDFYIVAPEVEVNGKPAGEILRI
DLKTGKKTVICKPEVNGYGGIPAGCQCDRDANQLFVADMRLGLLVVQTDG
TFEEIAKKDSEGRRMQGCNDCAFDYEGNLWITAPAGEVAPADYTRSMQEK
FGSIYCFTTDGQMIQVDTAFQFPNGIAVRHMNDGRPYQLIVAETPTKKLW
SYDIKGPAKIENKKVWGHIPGTHEGGADGMDFDEDNNLLVANWGSSHIEV
FGPDGGQPKMRIRCPFEKPSNLHFKPQTKTIFVTEHENNAVWKFEWQRNG
KKQYCETLKFGIF

Ligand information

• Ligand ID: CA
• InChI: InChI=1S/Ca/q+2
• InChIKey: BHPQYMZQTOCNFJ-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.341: [Ca++]
  ACDLabs 10.04
  OpenEye OEToolkits 1.5.0: [Ca+2]
• Formula: Ca
• Name: CALCIUM ION
• DrugBank: DB14577
• PDB chain: 3kgg Chain A Residue 501

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3kgg X-ray structure of perdeuterated diisopropyl fluorophosphatase (DFPase): perdeuteration of proteins for neutron diffraction.
• Resolution: 2.1 Å
• Binding residue (original residue number in PDB): D232 L273 H274
• Binding residue (residue number reindexed from 1): D231 L272 H273
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): E21 E37 N120 N175 D229 H287
• Catalytic site (residue number reindexed from 1): E20 E36 N119 N174 D228 H286
• Enzyme Commision number: 3.8.2.2: diisopropyl-fluorophosphatase.

Gene Ontology

Molecular Function

• GO:0005509 calcium ion binding
• GO:0016787 hydrolase activity
• GO:0046872 metal ion binding
• GO:0047862 diisopropyl-fluorophosphatase activity

Biological Process

• GO:0008150 biological_process

External links

• PDB: RCSB:3kgg, PDBe:3kgg, PDBj:3kgg
• PDBsum: 3kgg
• PubMed: 20383004
• UniProt: Q7SIG4|DFPA_LOLVU Diisopropyl-fluorophosphatase