Structure of PDB 2oq5 Chain A Binding Site BS01

Receptor Information

>2oq5 Chain A (length=232) Species: 9606 (Homo sapiens)

IVGGTEVEEGEWPWQASLQWDGSHRCGATLINATWLVSAAHCFTTYKNPA
RWTASFGVTIKPSKMKRGLRRIIVHEKYKHPSHDYDISLAELSSPVPYTN
AVHRVCLPDASYEFQPGDVMFVTGFGALKNDGYSQNHLRQAQVTLIDATT
CNEPQAYNDAITPRMLCAGSLEGKTDACQGDSGGPLVSSDARDIWYLAGI
VSWGDECAKPNKPGVYTRVTALRDWITSKTGI

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: 2oq5 Chain A Residue 245

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2oq5 Crystal structure of the catalytic domain of DESC1, a new member of the type II transmembrane serine proteinase family.
• Resolution: 1.61 Å
• Binding residue (original residue number in PDB): D189 A190 S195 V213 W215 E218
• Binding residue (residue number reindexed from 1): D176 A177 S182 V201 W203 E206
• 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): H41 D86 Q179 G180 D181 S182 G183
• Enzyme Commision number: 3.4.21.-

Gene Ontology

Molecular Function

• GO:0004252 serine-type endopeptidase activity

Biological Process

• GO:0006508 proteolysis

External links

• PDB: RCSB:2oq5, PDBe:2oq5, PDBj:2oq5
• PDBsum: 2oq5
• PubMed: 17388811
• UniProt: Q9UL52|TM11E_HUMAN Transmembrane protease serine 11E (Gene Name=TMPRSS11E)