Structure of PDB 1pe5 Chain A Binding Site BS06

Receptor Information
>1pe5 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 IDBR3
InChIInChI=1S/C11H15O3P/c1-8-2-5-11-9(6-8)3-4-10(14-11)7-15(12)13/h2,5-6,10,15H,3-4,7H2,1H3,(H,12,13)/p-1/t10-/m0/s1
InChIKeyQTHZTDVLJRQOGF-JTQLQIEISA-M
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1ccc2c(c1)CCC(O2)CP(=O)[O-]
CACTVS 3.341Cc1ccc2O[CH](CCc2c1)C[PH]([O-])=O
OpenEye OEToolkits 1.5.0Cc1ccc2c(c1)CC[C@H](O2)C[P@H](=O)[O-]
CACTVS 3.341Cc1ccc2O[C@@H](CCc2c1)C[PH]([O-])=O
ACDLabs 10.04[O-]P(=O)CC2Oc1ccc(cc1CC2)C
FormulaC11 H14 O3 P
Name(6-METHYL-3,4-DIHYDRO-2H-CHROMEN-2-YL)METHYLPHOSPHINATE
ChEMBL
DrugBankDB07487
ZINC
PDB chain1pe5 Chain A Residue 322 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB1pe5 Structure-Based Design of an Inhibitor of the Zinc Peptidase Thermolysin
Resolution1.7 Å
Binding residue
(original residue number in PDB)		N112 A113 E143 H146 E166 D226 H231
Binding residue
(residue number reindexed from 1)		N112 A113 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

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:1pe5, PDBe:1pe5, PDBj:1pe5
PDBsum1pe5
PubMed
UniProtP00800|THER_BACTH Thermolysin (Gene Name=npr)

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