Structure of PDB 5nct Chain A Binding Site BS01

Receptor Information

>5nct Chain A (length=325) Species: 28112 (Tannerella forsythia)

DNAFAFDLLQTTRKHVTEANVFISPLSVSMALNMTLNGAAGVTADEMKTA
LRETGYTMEDINEYSHSLREALLKVDPSTTIGMANSIWYKQGELVKEPFI
LANRTHYDAEVKAVDFSSPATLPAINGWCAQKTNDKITKILDYIPGNAFM
YLINAVYFKGIWVTQFKKSDTKRAPFRKADGTTQEVNMMAQKSTFGYTTD
ECCQYLEMDYGNKAFSMIVMLPNEGQTTRDVIEQLDNKHWSMIIKGIRPT
QVSLRMPRFKTECKYGLEKKILPEMGMNVPFTETADFPGITDAAIFISRV
IHKTFVQVDEEGTEAAAVTAVEMVK

Ligand information

• Ligand ID: SER
• InChI: InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1
• InChIKey: MTCFGRXMJLQNBG-REOHCLBHSA-N
• SMILES:
  CACTVS 3.341: N[CH](CO)C(O)=O
  OpenEye OEToolkits 1.5.0: C(C(C(=O)O)N)O
  CACTVS 3.341: N[C@@H](CO)C(O)=O
  ACDLabs 10.04: O=C(O)C(N)CO
  OpenEye OEToolkits 1.5.0: C([C@@H](C(=O)O)N)O
• Formula: C3 H7 N O3
• Name: SERINE
• ChEMBL: CHEMBL11298
• DrugBank: DB00133
• ZINC: ZINC000000895034
• PDB chain: 5nct Chain A Residue 402

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5nct A structure-derived snap-trap mechanism of a multispecific serpin from the dysbiotic human oral microbiome.
• Resolution: 1.6 Å
• Binding residue (original residue number in PDB): E326 K368
• Binding residue (residue number reindexed from 1): E283 K325
• Annotation score: 4

Gene Ontology

Molecular Function

• GO:0004867 serine-type endopeptidase inhibitor activity

Cellular Component

• GO:0005615 extracellular space

External links

• PDB: RCSB:5nct, PDBe:5nct, PDBj:5nct
• PDBsum: 5nct
• PubMed: 28512127
• UniProt: G8UQY8