Structure of PDB 1sue Chain A Binding Site BS01

Receptor Information

>1sue Chain A (length=266) Species: 1390 (Bacillus amyloliquefaciens)

AKCVSYGVSQIKAPALHSQGYTGSNVKVAVIDSGIDSSHPDLNVAGGASF
VPSETNPFQDNNSHGTHVAGTVLAVAPSASLYAVKVLGADGSGQYSWIIN
GIEWAIANNMDVINMSLGGPSGSAALKAAVDKAVASGVVVVAAAGNEGTS
GSSSTVGYPGKYPSVIAVGAVDSSNQRASFSSVGPELDVMAPGVSICSTL
PGNKYGAKSGTSMASPHVAGAAALILSKHPNWTNTQVRSSLENTTTKLGD
SFYYGKGLINVEAAAQ

Ligand information

• Ligand ID: DFP
• InChI: InChI=1S/C6H15O3P/c1-5(2)8-10(7)9-6(3)4/h5-6,10H,1-4H3
• InChIKey: BLKXLEPPVDUHBY-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.341: CC(C)O[PH](=O)OC(C)C
  OpenEye OEToolkits 1.5.0: CC(C)OP(=O)OC(C)C
  ACDLabs 10.04: O=P(OC(C)C)OC(C)C
• Formula: C6 H15 O3 P
• Name: DIISOPROPYL PHOSPHONATE
• DrugBank: DB04491
• ZINC: ZINC000100018862
• PDB chain: 1sue Chain A Residue 288

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1sue Mechanism of ionic strength dependence of crystal growth rates in a subtilisin variant.
• Resolution: 1.8 Å
• Binding residue (original residue number in PDB): H64 L126 N155 G219 S221
• Binding residue (residue number reindexed from 1): H64 L117 N146 G210 S212
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): D32 H64 N155 S221
• Catalytic site (residue number reindexed from 1): D32 H64 N146 S212
• Enzyme Commision number: 3.4.21.62: subtilisin.

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:1sue, PDBe:1sue, PDBj:1sue
• PDBsum: 1sue
• UniProt: P00782|SUBT_BACAM Subtilisin BPN' (Gene Name=apr)