Structure of PDB 5n1p Chain D Binding Site BS01

Receptor Information
>5n1p Chain D (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 A 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)		F267 W268 H269
Binding residue
(residue number reindexed from 1)		F200 W201 H202
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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