Structure of PDB 1pe8 Chain A Binding Site BS02

Receptor Information

>1pe8 Chain A (length=316) Species: 1427 (Bacillus thermoproteolyticus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

ITGTSTVGVGRGVLGDQKNINTTYSTYYYLQDNTRGDGIFTYDAKYRTTL
PGSLWADADNQFFASYDAPAVDAHYYAGVTYDYYKNVHNRLSYDGNNAAI
RSSVHYSQGYNNAFWNGSEMVYGDGDGQTFIPLSGGIDVVAHELTHAVTD
YTAGLIYQNESGAINEAISDIFGTLVEFYANKNPDWEIGEDVYTPGISGD
SLRSMSDPAKYGDPDHYSKRYTGTQDNGGVHINSGIINKAAYLISQGGTH
YGVSVVGIGRDKLGKIFYRALTQYLTPTSNFSQLRAAAVQSATDLYGSTS
QEVASVKQAFDAVGVK

Ligand information

Ligand ID

InChI

InChI=1S/Ca/q+2

InChIKey

BHPQYMZQTOCNFJ-UHFFFAOYSA-N

SMILES

Software	SMILES
CACTVS 3.341	[Ca++]
ACDLabs 10.04 OpenEye OEToolkits 1.5.0	[Ca+2]

Formula

Name

CALCIUM ION

PDB chain

1pe8 Chain A Residue 318 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	1pe8 Structure-Based Design of an Inhibitor of the Zinc Peptidase Thermolysin
Resolution	1.8 Å
Binding residue (original residue number in PDB)	D138 E177 D185 E187 E190
Binding residue (residue number reindexed from 1)	D138 E177 D185 E187 E190
Annotation score	4

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

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Molecular Function

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Biological Process

External links

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

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