Structure of PDB 5o6y Chain A Binding Site BS01

Receptor Information
>5o6y Chain A (length=214) Species: 226900 (Bacillus cereus ATCC 14579) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
WTPFSWVEKYAYAFSGPYNKAEVALTFDDGPDLEFTPKILDKLKQHNVKA
TFFLLGENAEKFPNIVKRIANEGHVIGNHTYSHPNLAKVNEDEYRNQIIK
TEEILNRLAGYAPKFIRPPYGEILENQLKWATEQNFMIVQWSVDTVDWKG
VSADTITNNVLGNSFPGSVILQHSTPGGHLQGSVDALDKIIPQLKTKGAR
FVTLPSMFQTSKER
Ligand information
Ligand ID5YA
InChIInChI=1S/C17H13NO2/c19-17(18-20)14-10-8-13(9-11-14)16-7-3-5-12-4-1-2-6-15(12)16/h1-11,20H,(H,18,19)
InChIKeyPKQVYJOPUCLLCD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4c1ccc2c(c1)cccc2c3ccc(cc3)C(=O)NO
CACTVS 3.385ONC(=O)c1ccc(cc1)c2cccc3ccccc23
FormulaC17 H13 N O2
Name4-naphthalen-1-yl-~{N}-oxidanyl-benzamide
ChEMBLCHEMBL156887
DrugBank
ZINCZINC000027646659
PDB chain5o6y Chain A Residue 304 [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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PDB5o6y Unusual alpha-Carbon Hydroxylation of Proline Promotes Active-Site Maturation.
Resolution2.498 Å
Binding residue
(original residue number in PDB)		D81 H131 H135 Y172 W193 D196 W200 L223 H225
Binding residue
(residue number reindexed from 1)		D29 H79 H83 Y120 W141 D144 W148 L171 H173
Annotation score1
Binding affinityBindingDB: IC50=132000nM,Ki=66000nM
Enzymatic activity
Enzyme Commision number 3.5.1.104: peptidoglycan-N-acetylglucosamine deacetylase.
Gene Ontology
Molecular Function
GO:0016810 hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds
Biological Process
GO:0005975 carbohydrate metabolic process

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Molecular Function
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Biological Process
External links
PDB RCSB:5o6y, PDBe:5o6y, PDBj:5o6y
PDBsum5o6y
PubMed
UniProtQ81EK9|PGDA1_BACCR Peptidoglycan-N-acetylglucosamine deacetylase BC_1960 (Gene Name=BC_1960)

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