Structure of PDB 3gay Chain B Binding Site BS02

Receptor Information
>3gay Chain B (length=318) Species: 5741 (Giardia intestinalis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PLCTLRQMLGEARKHKYGVGAFNVNNMEQIQGIMKAVVQLKSPVILQCSR
GALKYSDMIYLKKLCEAALEKHPDIPICIHLDHGDTLESVKMAIDLGFSS
VMIDASHHPFDENVRITKEVVAYAHARGVSVEAELGTLGGIENTVQLTEP
QDAKKFVELTGVDALAVAIGTSHGAYKFKSESDIRLAIDRVKTISDLTGI
PLVMHGSSSVPKDVKDMINKYGGKMPDAVGVPIESIVHAIGEGVCKINVD
SDSRMAMTGAIRKVFVEHPEKFDPRDYLGPGRDAITEMLIPKIKAFGSAG
HAGDYKVVSLEEAKAWYK
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 chain3gay Chain B Residue 329 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB3gay Structural insights into the substrate binding and stereoselectivity of giardia fructose-1,6-bisphosphate aldolase.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		N24 S50 D83 H84 H178 G179 K182 H210 G211 S213 N253 D255 S256 R259
Binding residue
(residue number reindexed from 1)		N23 S49 D82 H83 H173 G174 K177 H205 G206 S208 N248 D250 S251 R254
Annotation score1
Binding affinityMOAD: Kd=20nM
Enzymatic activity
Enzyme Commision number 4.1.2.13: fructose-bisphosphate aldolase.
Gene Ontology
Molecular Function
GO:0004332 fructose-bisphosphate aldolase activity
GO:0005515 protein binding
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:3gay, PDBe:3gay, PDBj:3gay
PDBsum3gay
PubMed19236002
UniProtA8B2U2|ALF_GIAIC Fructose-bisphosphate aldolase (Gene Name=fba)

[Back to BioLiP]