Structure of PDB 5ucp Chain A Binding Site BS04

Receptor Information
>5ucp Chain A (length=292) Species: 85962 (Helicobacter pylori 26695) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MLVKGNEILLKAHKEGYGVGAFNFVNFEMLNAIFEAGNEENSPLFIQASE
GAIKYMGIDMAVGMVKIMCERYPHIPVALHLDHGTTFESCEKAVKAGFTS
VMIDASHHAFEENLELTSKVVKMAHNAGVSVEAELGRVLVNPKEAEQFVK
ESQVDYLAPAIGTSHGAFKFKGEPKLDFERLQEVKRLTNIPLVLHGASAI
PDNVRKSYLDAGGDLKGSKGVPFEFLQESVKGGINKVNTDTDLRIAFIAE
VRKVANEDKSQFDLRKFFSPAQLALKNVVKERMKLLGSANKI
Ligand information
Ligand IDP6F
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-UYFOZJQFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C(C(C(C(C(=O)COP(=O)(O)O)O)O)O)OP(=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
ACDLabs 10.04O=P(O)(O)OCC(=O)C(O)C(O)C(O)COP(=O)(O)O
CACTVS 3.341O[CH](CO[P](O)(O)=O)[CH](O)[CH](O)C(=O)CO[P](O)(O)=O
CACTVS 3.341O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H](O)C(=O)CO[P](O)(O)=O
FormulaC6 H14 O12 P2
Name1,6-di-O-phosphono-D-fructose
ChEMBLCHEMBL1235112
DrugBankDB13863
ZINCZINC000004523259
PDB chain5ucp Chain A Residue 405 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5ucp Active site remodeling during the catalytic cycle in metal-dependent fructose-1,6-bisphosphate aldolases.
Resolution1.444 Å
Binding residue
(original residue number in PDB)		S49 D82 H83 H180 K184 G211 S213 N253 D255 T256 R259
Binding residue
(residue number reindexed from 1)		S49 D82 H83 H165 K169 G196 S198 N238 D240 T241 R244
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:5ucp, PDBe:5ucp, PDBj:5ucp
PDBsum5ucp
PubMed29593097
UniProtP56109|ALF_HELPY Fructose-bisphosphate aldolase (Gene Name=fba)

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