Structure of PDB 1ibq Chain B Binding Site BS01

Receptor Information

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

SKGSAVTTPQNNDEEYLTPVTVGKSTLHLDFDTGSADLWVFSDELPSSEQ
TGHDLYTPSSSATKLSGYSWDISYGDGSSASGDVYRDTVTVGGVTTNKQA
VEAASKISSEFVQDTANDGLLGLAFSSINTVQPKAQTTFFDTVKSQLDSP
LFAVQLKHDAPGVYDFGYIDDSKYTGSITYTDADSSQGYWGFSTDGYSIG
DGSSSSSGFSAIADTGTTLILLDDEIVSAYYEQVSGAQESYEAGGYVFSC
STDLPDFTVVIGDYKAVVPGKYINYAPVSTGSSTCYGGIQSNSGLGLSIL
GDVFLKSQYVVFNSEGPKLGFAAQA

Ligand information

• Ligand ID: MAN
• InChI: InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6+/m1/s1
• InChIKey: WQZGKKKJIJFFOK-PQMKYFCFSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: C(C1C(C(C(C(O1)O)O)O)O)O
  CACTVS 3.341: OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O
  CACTVS 3.341: OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O
  OpenEye OEToolkits 1.5.0: C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)O)O)O)O
  ACDLabs 10.04: OC1C(O)C(OC(O)C1O)CO
• Formula: C6 H12 O6
• Name: alpha-D-mannopyranose;
  alpha-D-mannose;
  D-mannose;
  mannose
• ChEMBL: CHEMBL365590
• ZINC: ZINC000003860903
• PDB chain: 1ibq Chain B Residue 960

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): S59 S60
• Binding residue (residue number reindexed from 1): S59 S60
• 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)