Structure of PDB 4hzm Chain B Binding Site BS01

Receptor Information
>4hzm Chain B (length=330) Species: 99287 (Salmonella enterica subsp. enterica serovar Typhimurium str. LT2) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MGPVMLNVEGCELDAEEREILAHPLVGGLILFTRNYHDPEQLRELVRQIR
AASRNHLVVAVDQEGGRVQRFREGFTRLPAAQSFFALHGLEEGGRLAQEA
GWLMASEMIAMDIDISFAPVLDVGHISAAIGERSYHADPAKALAMATRFI
DGMHDAGMKTTGKHFPGHGAVTETPCDPRPETDIRGKDMSVFRTLISENK
LDAIMPAHVIYRAIDPRPASGSPYWLKTVLRQELGFDGVIFSDDLSMGSY
AERAQASLDAGCDMILVCNNRKGAVSVLDNLSPIKAERVTRLYHKGSFSR
RELMDSARWKTASAQLNQLHERWQEEKAGH
Ligand information
Ligand ID1BW
InChIInChI=1S/C10H20N2O4/c1-2-3-8(14)12-6-4-11-7(5-13)10(16)9(6)15/h6-7,9-11,13,15-16H,2-5H2,1H3,(H,12,14)/t6-,7+,9+,10+/m0/s1
InChIKeyVBNOVDONOYTBSV-MVHNUAHISA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCCC(=O)NC1CNC(C(C1O)O)CO
OpenEye OEToolkits 1.7.6CCCC(=O)N[C@H]1CN[C@@H]([C@H]([C@@H]1O)O)CO
CACTVS 3.370CCCC(=O)N[C@H]1CN[C@H](CO)[C@@H](O)[C@@H]1O
ACDLabs 12.01O=C(NC1C(O)C(O)C(NC1)CO)CCC
CACTVS 3.370CCCC(=O)N[CH]1CN[CH](CO)[CH](O)[CH]1O
FormulaC10 H20 N2 O4
NameN-[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]butanamide
ChEMBL
DrugBank
ZINCZINC000095921205
PDB chain4hzm Chain B Residue 401 [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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PDB4hzm The Development of Selective Inhibitors of NagZ: Increased Susceptibility of Gram-Negative Bacteria to beta-Lactams.
Resolution1.45 Å
Binding residue
(original residue number in PDB)		I30 D62 R133 K163 H164 H168 M210
Binding residue
(residue number reindexed from 1)		I30 D62 R133 K163 H164 H168 M205
Annotation score1
Binding affinityMOAD: Ki=23.2uM
Enzymatic activity
Enzyme Commision number 3.2.1.52: beta-N-acetylhexosaminidase.
Gene Ontology
Molecular Function
GO:0004553 hydrolase activity, hydrolyzing O-glycosyl compounds
GO:0004563 beta-N-acetylhexosaminidase activity
GO:0016798 hydrolase activity, acting on glycosyl bonds
Biological Process
GO:0005975 carbohydrate metabolic process
GO:0008360 regulation of cell shape
GO:0009252 peptidoglycan biosynthetic process
GO:0009254 peptidoglycan turnover
GO:0046677 response to antibiotic
GO:0051301 cell division
GO:0071555 cell wall organization
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4hzm, PDBe:4hzm, PDBj:4hzm
PDBsum4hzm
PubMed24009110
UniProtQ8ZQ06|NAGZ_SALTY Beta-hexosaminidase (Gene Name=nagZ)

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