Structure of PDB 1nb3 Chain A Binding Site BS02

Receptor Information

>1nb3 Chain A (length=220) Species: 9823 (Sus scrofa)

YPPSMDWRKKGNFVSPVKNQGSCGSCWTFSTTGALESAVAIATGKMLSLA
EQQLVDCAQNFNNHGCQGGLPSQAFEYIRYNKGIMGEDTYPYKGQDDHCK
FQPDKAIAFVKDVANITMNDEEAMVEAVALYNPVSFAFEVTNDFLMYRKG
IYSSTSCHKTPDKVNHAVLAVGYGEENGIPYWIVKNSWGPQWGMNGYFLI
ERGKNMCGLAACASYPIPLV

Ligand information

• Ligand ID: BMA
• 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-RWOPYEJCSA-N
• SMILES:
  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(C1C(C(C(C(O1)O)O)O)O)O
  CACTVS 3.341: OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]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: beta-D-mannopyranose;
  beta-D-mannose;
  D-mannose;
  mannose
• ZINC: ZINC000003830679
• PDB chain: 1nb3 Chain E Residue 3

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1nb3 Crystal structure of stefin A in complex with cathepsin H: N-terminal residues of inhibitors can adapt to the active sites of endo- and exopeptidases
• Resolution: 2.8 Å
• Binding residue (original residue number in PDB): F58B Y77
• Binding residue (residue number reindexed from 1): F61 Y80
• Annotation score: 4

Enzymatic activity

• Catalytic site (original residue number in PDB): Q19 C25 H159 N175
• Catalytic site (residue number reindexed from 1): Q20 C26 H166 N186
• Enzyme Commision number: 3.4.22.16: cathepsin H.

Gene Ontology

Molecular Function

• GO:0008234 cysteine-type peptidase activity

Biological Process

• GO:0006508 proteolysis

External links

• PDB: RCSB:1nb3, PDBe:1nb3, PDBj:1nb3
• PDBsum: 1nb3
• PubMed: 12581647
• UniProt: O46427|CATH_PIG Pro-cathepsin H (Gene Name=CTSH)