Structure of PDB 1gxw Chain A Binding Site BS08

Receptor Information

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

ITGTSTVGVGRGVLGDQKNINTTYSTYYYLQDNTRGDGIFTYDAKYRTTL
PGSLWADADNQFFASYDAPAVDAHYYAGVTYDYYKNVHNRLSYDGNNAAI
RSSVHYSQGYNNAFWNGSEMVYGDGDGQTFIPLSGGIDVVAHELTHAVTD
YTAGLIYQNESGAINEAISDIFGTLVEFYANKNPDWEIGEDVYTPGISGD
SLRSMSDPAKYGDPDHYSKRYTGTQDNGGVHINSGIINKAAYLISQGGTH
YGVSVVGIGRDKLGKIFYRALTQYLTPTSNFSQLRAAAVQSATDLYGSTS
QEVASVKQAFDAVGVK

Ligand information

• Ligand ID: SCN
• InChI: InChI=1S/CHNS/c2-1-3/h3H/p-1
• InChIKey: ZMZDMBWJUHKJPS-UHFFFAOYSA-M
• SMILES:
  OpenEye OEToolkits 1.5.0: C(#N)[S-]
  ACDLabs 10.04
  CACTVS 3.341: [S-]C#N
• Formula: C N S
• Name: THIOCYANATE ION
• PDB chain: 1gxw Chain A Residue 1322

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1gxw The 2.2 A Resolution Structure of Thermolysin (Tln) Crystallized in the Presence of Potassium Thiocyanate.
• Resolution: 2.18 Å
• Binding residue (original residue number in PDB): E166 H231
• Binding residue (residue number reindexed from 1): E166 H231
• Annotation score: 3

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:1gxw, PDBe:1gxw, PDBj:1gxw
• PDBsum: 1gxw
• PubMed: 12454500
• UniProt: P00800|THER_BACTH Thermolysin (Gene Name=npr)