Structure of PDB 3e7f Chain A Binding Site BS02

Receptor Information
>3e7f Chain A (length=260) Species: 5691 (Trypanosoma brucei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SFKPTISVHATPQELSAAGCRKIVEIIEASGSQQWPLSIALAGGSTPKMT
YARLHDEHLNLLREKRALRFFMGDERMVPADSTDSNYNMAREVLLHDIPD
DLVFPFDTSAVTPSAEATSADAMRVAEAYGKQLASLLPLKSVGEAGPKVP
VFDVVLLGLGSDGHTASIFPGSQAEKETDGKVVVSVGFPSETMKPKVWRV
TLSPATIMQARNVIVLATGAEKKWVVDGILADTAHKAPVARFLRGCEGNV
SFLLDKEIAE
Ligand information
Ligand ID6PG
InChIInChI=1S/C6H13O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H2,13,14,15)/t2-,3-,4+,5-/m1/s1
InChIKeyBIRSGZKFKXLSJQ-SQOUGZDYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O
OpenEye OEToolkits 1.5.0C([C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O)OP(=O)(O)O
ACDLabs 10.04O=P(O)(O)OCC(O)C(O)C(O)C(O)C(=O)O
OpenEye OEToolkits 1.5.0C(C(C(C(C(C(=O)O)O)O)O)O)OP(=O)(O)O
CACTVS 3.341O[CH](CO[P](O)(O)=O)[CH](O)[CH](O)[CH](O)C(O)=O
FormulaC6 H13 O10 P
Name6-PHOSPHOGLUCONIC ACID
ChEMBLCHEMBL1230513
DrugBankDB02076
ZINCZINC000001532623
PDB chain3e7f Chain A Residue 843 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3e7f Insights into the enzymatic mechanism of 6-phosphogluconolactonase from Trypanosoma brucei using structural data and molecular dynamics simulation.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		S46 R77 H165 M194 K195 R200 K223
Binding residue
(residue number reindexed from 1)		S45 R76 H164 M193 K194 R199 K222
Annotation score5
Binding affinityBindingDB: Kd=10000nM
Enzymatic activity
Enzyme Commision number 3.1.1.31: 6-phosphogluconolactonase.
Gene Ontology
Molecular Function
GO:0016787 hydrolase activity
GO:0017057 6-phosphogluconolactonase activity
GO:0046872 metal ion binding
Biological Process
GO:0005975 carbohydrate metabolic process
GO:0006098 pentose-phosphate shunt
Cellular Component
GO:0005737 cytoplasm
GO:0020015 glycosome

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3e7f, PDBe:3e7f, PDBj:3e7f
PDBsum3e7f
PubMed19345229
UniProtQ9GRG6

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