Structure of PDB 3c52 Chain B Binding Site BS03

Receptor Information
>3c52 Chain B (length=295) Species: 210 (Helicobacter pylori) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MLVKGNEILLKAHKEGYGVGAFNFVNFEMLNAIFEAGNEENSPLFIQASE
GAIKYMGIDMAVGMVKIMCERYPHIPVALHLDHGTTFESCEKAVKAGFTS
VMIDASHHAFEENLELTSKVVKMAHNAGVSVEAELGRLMGILVNPKEAEQ
FVKESQVDYLAPAIGTSHGAFKFKGEPKLDFERLQEVKRLTNIPLVLHGA
SAIPDNVRKSYLDAGGDLKGSKGVPFEFLQESVKGGINKVNTDTDLRIAF
IAEVRKVANEDKSQFDLRKFFSPAQLALKNVVKERMKLLGSANKI
Ligand information
Ligand IDPGH
InChIInChI=1S/C2H6NO6P/c4-2(3-5)1-9-10(6,7)8/h5H,1H2,(H,3,4)(H2,6,7,8)
InChIKeyBAXHHWZKQZIJID-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=P(O)(O)OCC(=O)NO
OpenEye OEToolkits 1.5.0C(C(=O)NO)OP(=O)(O)O
CACTVS 3.341ONC(=O)CO[P](O)(O)=O
FormulaC2 H6 N O6 P
NamePHOSPHOGLYCOLOHYDROXAMIC ACID
ChEMBLCHEMBL371668
DrugBankDB03026
ZINC
PDB chain3c52 Chain B Residue 404 [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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PDB3c52 Synthesis and Biochemical Evaluation of Selective Inhibitors of Class II Fructose Bisphosphate Aldolases: Towards New Synthetic Antibiotics.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		D82 H83 H180 K184 H210 G211 S213 N253 D255 T256
Binding residue
(residue number reindexed from 1)		D82 H83 H168 K172 H198 G199 S201 N241 D243 T244
Annotation score2
Binding affinityPDBbind-CN: -logKd/Ki=7.30,Ki=0.05uM
Enzymatic activity
Catalytic site (original residue number in PDB) C69 E70 G136 H180 A226 N253
Catalytic site (residue number reindexed from 1) C69 E70 G136 H168 A214 N241
Enzyme Commision number 4.1.2.13: fructose-bisphosphate aldolase.
Gene Ontology
Molecular Function
GO:0004332 fructose-bisphosphate aldolase activity
GO:0008270 zinc ion binding
GO:0016829 lyase activity
GO:0016832 aldehyde-lyase activity
GO:0046872 metal ion binding
Biological Process
GO:0005975 carbohydrate metabolic process
GO:0006096 glycolytic process
GO:0030388 fructose 1,6-bisphosphate metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3c52, PDBe:3c52, PDBj:3c52
PDBsum3c52
PubMed18688832
UniProtP56109|ALF_HELPY Fructose-bisphosphate aldolase (Gene Name=fba)

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