Structure of PDB 1bxo Chain A Binding Site BS01

Receptor Information

>1bxo Chain A (length=323) Species: 5079 (Penicillium janthinellum)

AASGVATNTPTANDEEYITPVTIGGTTLNLNFDTGSADLWVFSTELPASQ
QSGHSVYNPSATGKELSGYTWSISYGDGSSASGNVFTDSVTVGGVTAHGQ
AVQAAQQISAQFQQDTNNDGLLGLAFSSINTVQPQSQTTFFDTVKSSLAQ
PLFAVALKHQQPGVYDFGFIDSSKYTGSLTYTGVDNSQGFWSFNVDSYTA
GSQSGDGFSGIADTGTTLLLLDDSVVSQYYSQVSGAQQDSNAGGYVFDCS
TNLPDFSVSISGYTATVPGSLINYGPSGDGSTCLGGIQSNSGIGFSIFGD
IFLKSQYVVFDSDGPQLGFAPQA

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: 1bxo Chain A Residue 329

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1bxo Lowering the entropic barrier for binding conformationally flexible inhibitors to enzymes.
• Resolution: 0.95 Å
• Binding residue (original residue number in PDB): V5 T7
• Binding residue (residue number reindexed from 1): V5 T7
• Annotation score: 4

Enzymatic activity

• Catalytic site (original residue number in PDB): D33 S36 D38 W40 Y75 D213 T216
• Catalytic site (residue number reindexed from 1): D33 S36 D38 W40 Y75 D213 T216
• Enzyme Commision number: 3.4.23.20: penicillopepsin.

Gene Ontology

Molecular Function

• GO:0004190 aspartic-type endopeptidase activity

Biological Process

• GO:0006508 proteolysis

Cellular Component

• GO:0005576 extracellular region

External links

• PDB: RCSB:1bxo, PDBe:1bxo, PDBj:1bxo
• PDBsum: 1bxo
• PubMed: 9836576
• UniProt: P00798|PEPA1_PENJA Penicillopepsin-1