Structure of PDB 3c56 Chain A Binding Site BS02

Receptor Information
>3c56 Chain A (length=297) Species: 210 (Helicobacter pylori) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MLVKGNEILLKAHKEGYGVGAFNFVNFEMLNAIFEAGNEENSPLFIQASE
GAIKYMGIDMAVGMVKIMCERYPHIPVALHLDHGTTFESCEKAVKAGFTS
VMIDASHHAFEENLELTSKVVKMAHNAGVSVEAELGRLMGIAVLVNPKEA
EQFVKESQVDYLAPAIGTSHGAFKFKGEPKLDFERLQEVKRLTNIPLVLH
GASAIPDNVRKSYLDAGGDLKGSKGVPFEFLQESVKGGINKVNTDTDLRI
AFIAEVRKVANEDKSQFDLRKFFSPAQLALKNVVKERMKLLGSANKI
Ligand information
Ligand IDPH4
InChIInChI=1S/C5H13NO10P2/c7-5(4-16-18(12,13)14)6(8)2-1-3-15-17(9,10)11/h8H,1-4H2,(H2,9,10,11)(H2,12,13,14)
InChIKeyIISKWLQYGVRJHI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C(CN(C(=O)COP(=O)(O)O)O)COP(=O)(O)O
CACTVS 3.341ON(CCCO[P](O)(O)=O)C(=O)CO[P](O)(O)=O
ACDLabs 10.04O=P(O)(OCCCN(O)C(=O)COP(=O)(O)O)O
FormulaC5 H13 N O10 P2
Name3-{hydroxy[(phosphonooxy)acetyl]amino}propyl dihydrogen phosphate
ChEMBLCHEMBL1235276
DrugBank
ZINCZINC000058638417
PDB chain3c56 Chain A Residue 309 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3c56 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)		N23 S49 D82 H180 K184 G211 S213 N253 D255 T256 R259
Binding residue
(residue number reindexed from 1)		N23 S49 D82 H170 K174 G201 S203 N243 D245 T246 R249
Annotation score2
Binding affinityMOAD: Ki=0.013uM
PDBbind-CN: -logKd/Ki=7.89,Ki=0.013uM
BindingDB: Ki=13nM
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 H170 A216 N243
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

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Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3c56, PDBe:3c56, PDBj:3c56
PDBsum3c56
PubMed18688832
UniProtP56109|ALF_HELPY Fructose-bisphosphate aldolase (Gene Name=fba)

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