Structure of PDB 5nc6 Chain B Binding Site BS01

Receptor Information
>5nc6 Chain B (length=206) Species: 1396 (Bacillus cereus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RKVAYLTFDDGPGKYTAELLNTLKQHDAKATFFLIGANVKEFPDLVKREN
AEGHYVGMHSMTHNFAKLYKNGEYVNEMKEDQGLIANIIGKSPKLTRPPY
GSMPGLNEGLRNKVVEGGFKVWDWTIDSLDWRYNKMPVDAAAAQIAQNVL
TNATKPQEVILMHDIHPQSVAAVPAILKGLKEKGYEFEAYHEESHFPVNF
WHDNRM
Ligand information
Ligand ID8SQ
InChIInChI=1S/C13H13NO2/c15-13(14-16)9-8-11-6-3-5-10-4-1-2-7-12(10)11/h1-7,16H,8-9H2,(H,14,15)
InChIKeyISLPNEHHRRPVDH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385ONC(=O)CCc1cccc2ccccc12
OpenEye OEToolkits 2.0.6c1ccc2c(c1)cccc2CCC(=O)NO
FormulaC13 H13 N O2
Name3-naphthalen-1-yl-~{N}-oxidanyl-propanamide
ChEMBL
DrugBank
ZINC
PDB chain5nc6 Chain B Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5nc6 Structures of the Peptidoglycan N-Acetylglucosamine Deacetylase Bc1974 and Its Complexes with Zinc Metalloenzyme Inhibitors.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		D76 D77 H126 P166 Y167 W198 H230
Binding residue
(residue number reindexed from 1)		D9 D10 H59 P99 Y100 W131 H163
Annotation score1
Enzymatic activity
Enzyme Commision number 3.5.1.104: peptidoglycan-N-acetylglucosamine deacetylase.
Gene Ontology
Molecular Function
GO:0016787 hydrolase activity
GO:0016810 hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds
GO:0046872 metal ion binding
Biological Process
GO:0005975 carbohydrate metabolic process
Cellular Component
GO:0005886 plasma membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5nc6, PDBe:5nc6, PDBj:5nc6
PDBsum5nc6
PubMed29257674
UniProtQ81EJ6|PGDA2_BACCR Peptidoglycan-N-acetylglucosamine deacetylase BC_1974 (Gene Name=BC_1974)

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