Structure of PDB 1pe8 Chain A Binding Site BS06

Receptor Information

>1pe8 Chain A (length=316) Species: 1427 (Bacillus thermoproteolyticus)

ITGTSTVGVGRGVLGDQKNINTTYSTYYYLQDNTRGDGIFTYDAKYRTTL
PGSLWADADNQFFASYDAPAVDAHYYAGVTYDYYKNVHNRLSYDGNNAAI
RSSVHYSQGYNNAFWNGSEMVYGDGDGQTFIPLSGGIDVVAHELTHAVTD
YTAGLIYQNESGAINEAISDIFGTLVEFYANKNPDWEIGEDVYTPGISGD
SLRSMSDPAKYGDPDHYSKRYTGTQDNGGVHINSGIINKAAYLISQGGTH
YGVSVVGIGRDKLGKIFYRALTQYLTPTSNFSQLRAAAVQSATDLYGSTS
QEVASVKQAFDAVGVK

Ligand information

• Ligand ID: BR5
• InChI: InChI=1S/C4H11O3P/c1-2-7-3-4-8(5)6/h8H,2-4H2,1H3,(H,5,6)/p-1
• InChIKey: XCMXNBBWZYFHSD-UHFFFAOYSA-M
• SMILES:
  OpenEye OEToolkits 1.5.0: CCOCCP(=O)[O-]
  ACDLabs 10.04: [O-]P(=O)CCOCC
  OpenEye OEToolkits 1.5.0: CCOCC[P@H](=O)[O-]
  CACTVS 3.341: CCOCC[PH]([O-])=O
• Formula: C4 H10 O3 P
• Name: 2-ETHOXYETHYLPHOSPHINATE
• PDB chain: 1pe8 Chain A Residue 322

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1pe8 Structure-Based Design of an Inhibitor of the Zinc Peptidase Thermolysin
• Resolution: 1.8 Å
• Binding residue (original residue number in PDB): N112 A113 H142 E143 H146 E166 H231
• Binding residue (residue number reindexed from 1): N112 A113 H142 E143 H146 E166 H231
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): H142 E143 H146 Y157 E166 D226 H231
• Catalytic site (residue number reindexed from 1): H142 E143 H146 Y157 E166 D226 H231
• Enzyme Commision number: 3.4.24.27: thermolysin.

Gene Ontology

Molecular Function

• GO:0004222 metalloendopeptidase activity

Biological Process

• GO:0006508 proteolysis

External links

• PDB: RCSB:1pe8, PDBe:1pe8, PDBj:1pe8
• PDBsum: 1pe8
• UniProt: P00800|THER_BACTH Thermolysin (Gene Name=npr)