Structure of PDB 5aqe Chain A Binding Site BS01

Receptor Information
>5aqe Chain A (length=269) Species: 1467 (Lederbergia lenta) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AQSVPWGISRVQAPAAHNRGLTGSGVKVAVLDTGISTHPDLNIRGGASFV
PGEPSTQDGNGHGTHVAGTIAALNNSIGVLGVAPSAELYAVKVLGASGSG
SVSSIAQGLEWAGNNGMHVANLSLGSPSPSATLEQAVNSATSRGVLVVAA
SGNSGAGSISYPARYANAMAVGATDQNNNRASFSQYGAGLDIVAPGVNVQ
STYPGSTYASLNGTSMATPHVAGAAALVKQKNPSWSNVQIRNHLKNTATS
LGSTNLYGSGLVNAEAATR
Ligand information
Ligand IDVOD
InChIInChI=1S/C9H10O3S/c1-2-8-3-5-9(6-4-8)7-13(10,11)12/h2-6H,1,7H2,(H,10,11,12)
InChIKeySDXKWPVFZWZYNK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=S(=O)(O)Cc1ccc(cc1)\C=C
OpenEye OEToolkits 1.7.6C=Cc1ccc(cc1)CS(=O)(=O)O
CACTVS 3.385O[S](=O)(=O)Cc1ccc(C=C)cc1
FormulaC9 H10 O3 S
Name(4-VINYLPHENYL)METHANESULFONIC ACID
ChEMBL
DrugBank
ZINC
PDB chain5aqe Chain A Residue 1276 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5aqe Bisubstrate Localisation by a Tailored Serine Protease Allows Creation of a Heck-Ase
Resolution1.1 Å
Binding residue
(original residue number in PDB)		H64 L126 G127 A152 G154 N155 G219 S221
Binding residue
(residue number reindexed from 1)		H62 L124 G125 A150 G152 N153 G213 S215
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D32 H64 N155 S221
Catalytic site (residue number reindexed from 1) D32 H62 N153 S215
Enzyme Commision number 3.4.21.62: subtilisin.
Gene Ontology
Molecular Function
GO:0004252 serine-type endopeptidase activity
GO:0008236 serine-type peptidase activity
GO:0046872 metal ion binding
Biological Process
GO:0006508 proteolysis
GO:0030435 sporulation resulting in formation of a cellular spore
Cellular Component
GO:0005576 extracellular region

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5aqe, PDBe:5aqe, PDBj:5aqe
PDBsum5aqe
PubMed
UniProtP29600|SUBS_LEDLE Subtilisin Savinase

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