Structure of PDB 1h4w Chain A Binding Site BS01

Receptor Information

>1h4w Chain A (length=224) Species: 9606 (Homo sapiens)

IVGGYTCEENSLPYQVSLNSGSHFCGGSLISEQWVVSAAHCYKTRIQVRL
GEHNIKVLEGNEQFINAVKIIRHPKYNRDTLDNDIMLIKLSSPAVINARV
STISLPTAPPAAGTECLISGWGNTLSFGADYPDELKCLDAPVLTQAECKA
SYPGKITNSMFCVGFLEGGKDSCQRDSGGPVVCNGQLQGVVSWGHGCAWK
NRPGVYTKVYNYVDWIKDTIAANS

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: 1h4w Chain A Residue 250

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1h4w Crystal structure reveals basis for the inhibitor resistance of human brain trypsin.
• Resolution: 1.7 Å
• Binding residue (original residue number in PDB): D189 S190 C191 Q192 S195 G219
• Binding residue (residue number reindexed from 1): D171 S172 C173 Q174 S177 G196
• Annotation score: 1
• Binding affinity: MOAD: Ki=22uM
  PDBbind-CN: -logKd/Ki=4.66,Ki=22uM

Enzymatic activity

• Catalytic site (original residue number in PDB): H57 D102 Q192 R193 D194 S195 G196
• Catalytic site (residue number reindexed from 1): H40 D84 Q174 R175 D176 S177 G178
• Enzyme Commision number: 3.4.21.4: trypsin.

Gene Ontology

Molecular Function

• GO:0004252 serine-type endopeptidase activity

Biological Process

• GO:0006508 proteolysis

External links

• PDB: RCSB:1h4w, PDBe:1h4w, PDBj:1h4w
• PDBsum: 1h4w
• PubMed: 11827488
• UniProt: P35030|TRY3_HUMAN Trypsin-3 (Gene Name=PRSS3)