Structure of PDB 1pe7 Chain A Binding Site BS06

Receptor Information
>1pe7 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 ID4BR
InChIInChI=1S/C9H13O3P/c1-8-2-4-9(5-3-8)12-6-7-13(10)11/h2-5,13H,6-7H2,1H3,(H,10,11)/p-1
InChIKeySATOOOGJLDLPLZ-UHFFFAOYSA-M
SMILES
SoftwareSMILES
CACTVS 3.341Cc1ccc(OCC[PH]([O-])=O)cc1
OpenEye OEToolkits 1.5.0Cc1ccc(cc1)OCCP(=O)[O-]
ACDLabs 10.04[O-]P(=O)CCOc1ccc(cc1)C
OpenEye OEToolkits 1.5.0Cc1ccc(cc1)OCC[P@H](=O)[O-]
FormulaC9 H12 O3 P
Name2-(4-METHYLPHENOXY)ETHYLPHOSPHINATE
ChEMBL
DrugBankDB07103
ZINC
PDB chain1pe7 Chain A Residue 322 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1pe7 Structure-Based Design of an Inhibitor of the Zinc Peptidase Thermolysin
Resolution1.82 Å
Binding residue
(original residue number in PDB)		N112 A113 H142 E143 H146 E166 D226 H231
Binding residue
(residue number reindexed from 1)		N112 A113 H142 E143 H146 E166 D226 H231
Annotation score1
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:1pe7, PDBe:1pe7, PDBj:1pe7
PDBsum1pe7
PubMed
UniProtP00800|THER_BACTH Thermolysin (Gene Name=npr)

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