Structure of PDB 5n1p Chain B Binding Site BS01

Receptor Information
>5n1p 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 ID8GK
InChIInChI=1S/C11H9NO2/c13-11(12-14)10-7-3-5-8-4-1-2-6-9(8)10/h1-7,14H,(H,12,13)
InChIKeyJRZGPWOEHDOVMC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385ONC(=O)c1cccc2ccccc12
OpenEye OEToolkits 2.0.6c1ccc2c(c1)cccc2C(=O)NO
FormulaC11 H9 N O2
Name~{N}-oxidanylnaphthalene-1-carboxamide
ChEMBLCHEMBL115468
DrugBank
ZINCZINC000004706544
PDB chain5n1p 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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PDB5n1p Structures of the Peptidoglycan N-Acetylglucosamine Deacetylase Bc1974 and Its Complexes with Zinc Metalloenzyme Inhibitors.
Resolution1.448 Å
Binding residue
(original residue number in PDB)		D76 H126 H130 P166 Y167 W191 H230
Binding residue
(residue number reindexed from 1)		D9 H59 H63 P99 Y100 W124 H163
Annotation score1
Binding affinityMOAD: Kd=25uM
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:5n1p, PDBe:5n1p, PDBj:5n1p
PDBsum5n1p
PubMed29257674
UniProtQ81EJ6|PGDA2_BACCR Peptidoglycan-N-acetylglucosamine deacetylase BC_1974 (Gene Name=BC_1974)

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