Structure of PDB 1a2q Chain A Binding Site BS01

Receptor Information

>1a2q Chain A (length=275) Species: 1390 (Bacillus amyloliquefaciens)

AQSVPYGVSQIKAPALHSQGYCGSNVKVAVIDSGIDSSHPDLKVAGGASM
VPSETNPFQDNNSHGTHVAGTVAALNNSIGVLGVAPCASLYAVKVLGADG
SGQYSWIINGIEWAIANNMDVINMSLGGPSGSAALKAAVDKAVASGVVVV
AAAGNEGTSGSSSTVGYPAKYPSVIAVGAVDSSNQRASFSSVGPELDVMA
PGVSIQSTLPGNKYGAYSGTSMASPHVAGAAALILSKHPNWTNTQVRSSL
ENTTTKLGDSFYYGKGLINVQAAAQ

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: 1a2q Chain A Residue 295

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1a2q Large increases in general stability for subtilisin BPN' through incremental changes in the free energy of unfolding.
• Resolution: 1.8 Å
• Binding residue (original residue number in PDB): Q2 D41 L75 N77 I79 V81
• Binding residue (residue number reindexed from 1): Q2 D41 L75 N77 I79 V81
• Annotation score: 4

Enzymatic activity

• Catalytic site (original residue number in PDB): D32 H64 N155 S221
• Catalytic site (residue number reindexed from 1): D32 H64 N155 S221
• Enzyme Commision number: 3.4.21.62: subtilisin.

Gene Ontology

Molecular Function

• GO:0004252 serine-type endopeptidase activity
• GO:0008236 serine-type peptidase activity

Biological Process

• GO:0006508 proteolysis

External links

• PDB: RCSB:1a2q, PDBe:1a2q, PDBj:1a2q
• PDBsum: 1a2q
• PubMed: 2684274
• UniProt: P00782|SUBT_BACAM Subtilisin BPN' (Gene Name=apr)