Structure of PDB 5arc Chain A Binding Site BS02

Receptor Information
>5arc 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
STYPGSTYASCNGTSMATPHVAGAAALVKQKNPSWSNVQIRNHLKNTATS
LGSTNLYGSGLVNAEAATR
Ligand information
Ligand IDEI3
InChIInChI=1S/C12H12N2/c1-9-3-5-11(13-7-9)12-6-4-10(2)8-14-12/h3-8H,1-2H3
InChIKeyPTRATZCAGVBFIQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1ccc(nc1)c2ccc(cn2)C
CACTVS 3.385Cc1ccc(nc1)c2ccc(C)cn2
FormulaC12 H12 N2
Name5-methyl-2-(5-methylpyridin-2-yl)pyridine
ChEMBLCHEMBL2205807
DrugBankDB11932
ZINCZINC000000403335
PDB chain5arc Chain A Residue 1277 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5arc Cooperative Bio-Metallic Selectivity in a Tailored Protease Enables Creation of a C-C Cross-Coupling Heckase
Resolution1.1 Å
Binding residue
(original residue number in PDB)		H64 H67 C217 M222
Binding residue
(residue number reindexed from 1)		H62 H65 C211 M216
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:5arc, PDBe:5arc, PDBj:5arc
PDBsum5arc
PubMed
UniProtP29600|SUBS_LEDLE Subtilisin Savinase

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