Structure of PDB 5nc9 Chain A Binding Site BS01

Receptor Information
>5nc9 Chain A (length=206) Species: 226900 (Bacillus cereus ATCC 14579) [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 ID8SZ
InChIInChI=1S/C6H15N3O2/c7-4-2-1-3-5(8)6(10)9-11/h5,11H,1-4,7-8H2,(H,9,10)/t5-/m0/s1
InChIKeyNZWPVDFOIUKVSJ-YFKPBYRVSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6C(CCN)CC(C(=O)NO)N
OpenEye OEToolkits 2.0.6C(CCN)C[C@@H](C(=O)NO)N
CACTVS 3.385NCCCC[CH](N)C(=O)NO
CACTVS 3.385NCCCC[C@H](N)C(=O)NO
FormulaC6 H15 N3 O2
Name(2~{S})-2,6-bis(azanyl)-~{N}-oxidanyl-hexanamide
ChEMBLCHEMBL218019
DrugBank
ZINCZINC000005113179
PDB chain5nc9 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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PDB5nc9 Structures of the Peptidoglycan N-Acetylglucosamine Deacetylase Bc1974 and Its Complexes with Zinc Metalloenzyme Inhibitors.
Resolution2.44 Å
Binding residue
(original residue number in PDB)		D76 H126 H130 P166 H230
Binding residue
(residue number reindexed from 1)		D9 H59 H63 P99 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:5nc9, PDBe:5nc9, PDBj:5nc9
PDBsum5nc9
PubMed29257674
UniProtQ81EJ6|PGDA2_BACCR Peptidoglycan-N-acetylglucosamine deacetylase BC_1974 (Gene Name=BC_1974)

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