Structure of PDB 5tkl Chain A Binding Site BS01

Receptor Information
>5tkl Chain A (length=350) Species: 5811 (Toxoplasma gondii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MSGYGLPISQEVAKELAENARKIAAPGKGILAADESTGTIKKRFDSIGVE
NTEANRAFYRDLLFSTKGLGQYISGAILFEETLYQKSPSGVPMVDLLKAE
GIIPGIKVDKGLETLPLTDDEKATMGLDGLSERCKKYYEAGARFAKWRAV
LSIDPAKGKPTNLSITEVAHGLARYAAICQANRLVPIVEPEILTDGSHDI
TVCAEVTERVLAAVFKALNDHHVLLEGALLKPNMVTHGSDCPKPASHEEI
AFYTVRSLKRTVPPALPGVMFLSGGQSEEDASLNLNEMNKMGPHPFQLSF
SYGRALQASCLKAWKGVPENKAKAQQVLMERARANGEAQLGKYGGGAYVY
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 chain5tkl Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5tkl Isomer activation controls stereospecificity of class I fructose-1,6-bisphosphate aldolases.
Resolution1.751 Å
Binding residue
(original residue number in PDB)		A32 D34 S36 T39 K107 K146 R148 E189 K231 S273 G274 G303 R304
Binding residue
(residue number reindexed from 1)		A32 D34 S36 T39 K107 K146 R148 E189 K231 S273 G274 G303 R304
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D34 K146 E189 E191 K231 S301 Y363
Catalytic site (residue number reindexed from 1) D34 K146 E189 E191 K231 S301 Y350
Enzyme Commision number 4.1.2.13: fructose-bisphosphate aldolase.
Gene Ontology
Molecular Function
GO:0003779 actin binding
GO:0004332 fructose-bisphosphate aldolase activity
GO:0016829 lyase activity
Biological Process
GO:0006096 glycolytic process
GO:0030388 fructose 1,6-bisphosphate metabolic process
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5tkl, PDBe:5tkl, PDBj:5tkl
PDBsum5tkl
PubMed28972169
UniProtQ8I8I2|ALF1_TOXGO Fructose-bisphosphate aldolase 1 (Gene Name=ald-1)

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