Structure of PDB 3p8g Chain A Binding Site BS01

Receptor Information

>3p8g Chain A (length=241) Species: 9606 (Homo sapiens)

VVGGTDADEGEWPWQVSLHALGQGHICGASLISPNWLVSAAHCYIDDRGF
RYSDPTQWTAFLGLHDQSQRSAPGVQERRLKRIISHPFFNDFTFDYDIAL
LELEKPAEYSSMVRPICLPDASHVFPAGKAIWVTGWGHTQYGGTGALILQ
KGEIRVIQQTTCENLLPQQITPRMMCVGFLSGGVDSCQGDSGGPLSSVEA
DGRIFQAGVVSWGDGCAQRNKPGVYTRLPLFRDWIKENTGV

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: 3p8g Chain A Residue 1002

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3p8g Structure of catalytic domain of Matriptase in complex with Sunflower trypsin inhibitor-1.
• Resolution: 1.2 Å
• Binding residue (original residue number in PDB): D189 S190 C191 V213 W215 G216 C220
• Binding residue (residue number reindexed from 1): D185 S186 C187 V210 W212 G213 C216
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): H57 D102 Q192 G193 D194 S195 G196
• Catalytic site (residue number reindexed from 1): H42 D97 Q188 G189 D190 S191 G192
• Enzyme Commision number: 3.4.21.109: matriptase.

Gene Ontology

Molecular Function

• GO:0004252 serine-type endopeptidase activity

Biological Process

• GO:0006508 proteolysis

External links

• PDB: RCSB:3p8g, PDBe:3p8g, PDBj:3p8g
• PDBsum: 3p8g
• PubMed: 21693064
• UniProt: Q9Y5Y6|ST14_HUMAN Suppressor of tumorigenicity 14 protein (Gene Name=ST14)