Structure of PDB 1oss Chain A Binding Site BS02

Receptor Information

>1oss Chain A (length=223) Species: 1911 (Streptomyces griseus)

VVGGTRAAQGEFPFMVRLSMGCGGALYAQDIVLTAAHCVSGSGNNTSITA
TGGVVDLQSSSAVKVRSTKVLQAPGYNGTGKDWALIKLAQPINQPTLKIA
TTTAYNQGTFTVAGWGANREGGSQQRYLLKANVPFVSDAACRSAYGNELV
ANEEICAGYPDTGGVDPCQGDSGGPMFRKDNADEWIQVGIVSWGYGCARP
GYPGVYTEVSTFASAIASAARTL

Ligand information

• Ligand ID: BEN
• InChI: InChI=1S/C7H8N2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H3,8,9)
• InChIKey: PXXJHWLDUBFPOL-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: [H]/N=C(\c1ccccc1)/N
  CACTVS 3.341: NC(=N)c1ccccc1
  ACDLabs 10.04: [N@H]=C(N)c1ccccc1
  OpenEye OEToolkits 1.5.0: [H]N=C(c1ccccc1)N
• Formula: C7 H8 N2
• Name: BENZAMIDINE
• ChEMBL: CHEMBL20936
• ZINC: ZINC000000036634
• PDB chain: 1oss Chain A Residue 246

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1oss Engineering the Primary Substrate Specificity of Streptomyces griseus Trypsin.
• Resolution: 1.93 Å
• Binding residue (original residue number in PDB): D189 P190 C191 S195 V213 W215 G219
• Binding residue (residue number reindexed from 1): D166 P167 C168 S172 V191 W193 G196
• Annotation score: 1
• Binding affinity: MOAD: Ki=16.4uM
  PDBbind-CN: -logKd/Ki=4.79,Ki=16.4uM

Enzymatic activity

• Catalytic site (original residue number in PDB): H57 D102 Q192 G193 D194 S195 G196
• Catalytic site (residue number reindexed from 1): H37 D82 Q169 G170 D171 S172 G173
• Enzyme Commision number: 3.4.21.4: trypsin.

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:1oss, PDBe:1oss, PDBj:1oss
• PDBsum: 1oss
• PubMed: 12885239
• UniProt: P00775|TRYP_STRGR Trypsin (Gene Name=sprT)