Structure of PDB 6fqz Chain A Binding Site BS01

Receptor Information
>6fqz Chain A (length=468) Species: 36329 (Plasmodium falciparum 3D7) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MCDIGLIGLAVMGQNLSLNISSKGFKIGVYNRTYERTEETMKRAKEENLV
VYGYKTVEELINNLKKPRKVILLIKAGPAVDENISNILKHFEKGDIIIDG
GNEWYINSERRIKLCKEKDVEYLAMGVSGGEAGARYGCSFMPGGSKYAYD
CVKEILEKCSAQVGNSPCVTYIGPGSSGNYVKMVHNGIEYGDMQLISESY
VIMKHILKYDNQKLSEVFNKWNEGILNSYLIEITANILAKKDDLTNNYLV
DMILDIAGAKGTGKWTMLEATERGIPCPTMCAALDARNISVFKELRTKAE
SNFNKDNILIDPNEDLNDFENDLLNALYCCKIISYTQGLFLLKQVSEEMN
WKLNLGEIARIWRGGCIIRAVFLDRIANAYKNNEKLELLFLDNEFSDDIK
NKLPSLRKIVLMATKYSIPIPAFSASLAYFQMVTSQNLPLNLVQAQRDYF
GSHTYRRTDREGNYHTLW
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 chain6fqz Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6fqz Characterization of Plasmodium falciparum 6-Phosphogluconate Dehydrogenase as an Antimalarial Drug Target.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		S128 K182 H185 N186 E189 Y190 K260 I367
Binding residue
(residue number reindexed from 1)		S128 K182 H185 N186 E189 Y190 K260 I367
Annotation score5
Enzymatic activity
Enzyme Commision number 1.1.1.44: phosphogluconate dehydrogenase (NADP(+)-dependent, decarboxylating).
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004616 phosphogluconate dehydrogenase (decarboxylating) activity
GO:0016491 oxidoreductase activity
GO:0050661 NADP binding
Biological Process
GO:0006098 pentose-phosphate shunt
GO:0009051 pentose-phosphate shunt, oxidative branch
GO:0019521 D-gluconate metabolic process
GO:0046177 D-gluconate catabolic process
Cellular Component
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:6fqz, PDBe:6fqz, PDBj:6fqz
PDBsum6fqz
PubMed30098336
UniProtQ8IKT2

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