Structure of PDB 5nel Chain D Binding Site BS01

Receptor Information

>5nel Chain D (length=206) Species: 1396 (Bacillus cereus)

RKVAYLTFDDGPGKYTAELLNTLKQHDAKATFFLIGANVKEFPDLVKREN
AEGHYVGMHSMTHNFAKLYKNGEYVNEMKEDQGLIANIIGKSPKLTRPPY
GSMPGLNEGLRNKVVEGGFKVWDWTIDSLDWRYNKMPVDAAAAQIAQNVL
TNATKPQEVILMHDIHPQSVAAVPAILKGLKEKGYEFEAYHEESHFPVNF
WHDNRM

Ligand information

• Ligand ID: ZN
• InChI: InChI=1S/Zn/q+2
• InChIKey: PTFCDOFLOPIGGS-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.341: [Zn++]
  ACDLabs 10.04
  OpenEye OEToolkits 1.5.0: [Zn+2]
• Formula: Zn
• Name: ZINC ION
• ChEMBL: CHEMBL1236970
• DrugBank: DB14532
• PDB chain: 5nel Chain D Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5nel Structures of the Peptidoglycan N-Acetylglucosamine Deacetylase Bc1974 and Its Complexes with Zinc Metalloenzyme Inhibitors.
• Resolution: 2.734 Å
• Binding residue (original residue number in PDB): D77 H126 H130
• Binding residue (residue number reindexed from 1): D10 H59 H63
• Annotation score: 4

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

External links

• PDB: RCSB:5nel, PDBe:5nel, PDBj:5nel
• PDBsum: 5nel
• PubMed: 29257674
• UniProt: Q81EJ6|PGDA2_BACCR Peptidoglycan-N-acetylglucosamine deacetylase BC_1974 (Gene Name=BC_1974)