Structure of PDB 5ud4 Chain A Binding Site BS03

Receptor Information
>5ud4 Chain A (length=293) Species: 85962 (Helicobacter pylori 26695) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MLVKGNEILLKAHKEGYGVGAFNFVNFEMLNAIFEAGNEENSPLFIQASE
GAIKYMGIDMAVGMVKIMCERYPHIPVALHLDHGTTFESCEKAVKAGFTS
VMIDASHHAFEENLELTSKVVKMAHNAGVSVEAELGRLVLVNPKEAEQFV
KESQVDYLAPAIGTSQGAFKFKGEPKLDFERLQEVKRLTNIPLVLHGASA
IPDNVRKSYLDAGGDLKGSKGVPFEFLQESVKGGINKVNTDTDLRIAFIA
EVRKVANEDKSQFDLRKFFSPAQLALKNVVKERMKLLGSANKI
Ligand information
Ligand IDP6T
InChIInChI=1S/C6H14O12P2/c7-3(1-17-19(11,12)13)5(9)6(10)4(8)2-18-20(14,15)16/h3,5-7,9-10H,1-2H2,(H2,11,12,13)(H2,14,15,16)/t3-,5+,6-/m1/s1
InChIKeyXPYBSIWDXQFNMH-PQLUHFTBSA-N
SMILES
SoftwareSMILES
CACTVS 3.341O[C@H](CO[P](O)(O)=O)[C@H](O)[C@H](O)C(=O)CO[P](O)(O)=O
OpenEye OEToolkits 1.5.0C(C(C(C(C(=O)COP(=O)(O)O)O)O)O)OP(=O)(O)O
ACDLabs 10.04O=P(O)(O)OCC(=O)C(O)C(O)C(O)COP(=O)(O)O
OpenEye OEToolkits 1.5.0C([C@H]([C@@H]([C@@H](C(=O)COP(=O)(O)O)O)O)O)OP(=O)(O)O
CACTVS 3.341O[CH](CO[P](O)(O)=O)[CH](O)[CH](O)C(=O)CO[P](O)(O)=O
FormulaC6 H14 O12 P2
Name1,6-di-O-phosphono-D-tagatose
ChEMBLCHEMBL1235115
DrugBankDB02512
ZINCZINC000004523255
PDB chain5ud4 Chain A Residue 404 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5ud4 Active site remodeling during the catalytic cycle in metal-dependent fructose-1,6-bisphosphate aldolases.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		S49 D82 Q180 G181 K184 G211 S213 N253 D255 T256 R259
Binding residue
(residue number reindexed from 1)		S49 D82 Q166 G167 K170 G197 S199 N239 D241 T242 R245
Annotation score1
Enzymatic activity
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:5ud4, PDBe:5ud4, PDBj:5ud4
PDBsum5ud4
PubMed29593097
UniProtP56109|ALF_HELPY Fructose-bisphosphate aldolase (Gene Name=fba)

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