Structure of PDB 1ibq Chain A Binding Site BS01

Receptor Information

>1ibq Chain A (length=325) Species: 5063 (Aspergillus phoenicis)

SKGSAVTTPQNNDEEYLTPVTVGKSTLHLDFDTGSADLWVFSDELPSSEQ
TGHDLYTPSSSATKLSGYSWDISYGDGSSASGDVYRDTVTVGGVTTNKQA
VEAASKISSEFVQDTANDGLLGLAFSSINTVQPKAQTTFFDTVKSQLDSP
LFAVQLKHDAPGVYDFGYIDDSKYTGSITYTDADSSQGYWGFSTDGYSIG
DGSSSSSGFSAIADTGTTLILLDDEIVSAYYEQVSGAQESYEAGGYVFSC
STDLPDFTVVIGDYKAVVPGKYINYAPVSTGSSTCYGGIQSNSGLGLSIL
GDVFLKSQYVVFNSEGPKLGFAAQA

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: 1ibq Chain A Residue 1451

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1ibq Structure of aspergillopepsin I from Aspergillus phoenicis: variations of the S1'-S2 subsite in aspartic proteinases.
• Resolution: 2.14 Å
• Binding residue (original residue number in PDB): S1 D148
• Binding residue (residue number reindexed from 1): S1 D148
• Annotation score: 4

Enzymatic activity

• Catalytic site (original residue number in PDB): D32 S35 D37 W39 Y74 D214 T217
• Catalytic site (residue number reindexed from 1): D32 S35 D37 W39 Y74 D214 T217
• Enzyme Commision number: 3.4.23.18: aspergillopepsin I.

Gene Ontology

Molecular Function

• GO:0004190 aspartic-type endopeptidase activity

Biological Process

• GO:0006508 proteolysis

External links

• PDB: RCSB:1ibq, PDBe:1ibq, PDBj:1ibq
• PDBsum: 1ibq
• PubMed: 11418762
• UniProt: Q12567|PEPA_ASPPH Aspergillopepsin-1 (Gene Name=pepA)