Structure of PDB 2p4q Chain A Binding Site BS01

Receptor Information
>2p4q Chain A (length=476) Species: 4932 (Saccharomyces cerevisiae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MSADFGLIGLAVMGQNLILNAADHGFTVCAYNRTQSKVDHFLANEAKGKS
IIGATSIEDFISKLKRPRKVMLLVKAGAPVDALINQIVPLLEKGDIIIDG
GNSHFPDSNRRYEELKKKGILFVGSGVSGGEEGARYGPSLMPGGSEEAWP
HIKNIFQSISAKSDGEPCCEWVGPAGAGHYVKMVHNGIEYGDMQLICEAY
DIMKRLGGFTDKEISDVFAKWNNGVLDSFLVEITRDILKFDDVDGKPLVE
KIMDTAGQKGTGKWTAINALDLGMPVTLIGEAVFARCLSALKNERIRASK
VLPGPEVPKDAVKDREQFVDDLEQALYASKIISYAQGFMLIREAAATYGW
KLNNPAIALMWRGGCIIRSVFLGQITKAYREEPDLENLLFNKFFADAVTK
AQSGWRKSIALATTYGIPTPAFSTALSFYDGYRSERLPANLLQAQRDYFG
AHTFRVLPECASDNLPVDKDIHINWT
Ligand information
Ligand IDFLC
InChIInChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-3
InChIKeyKRKNYBCHXYNGOX-UHFFFAOYSA-K
SMILES
SoftwareSMILES
CACTVS 3.341OC(CC([O-])=O)(CC([O-])=O)C([O-])=O
OpenEye OEToolkits 1.5.0C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O
ACDLabs 10.04O=C([O-])CC(O)(C([O-])=O)CC(=O)[O-]
FormulaC6 H5 O7
NameCITRATE ANION
ChEMBL
DrugBank
ZINC
PDB chain2p4q 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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PDB2p4q Crystal structure of Saccharomyces cerevisiae 6-phosphogluconate dehydrogenase Gnd1
Resolution2.37 Å
Binding residue
(original residue number in PDB)		E189 Y190 Q258 K259 R286
Binding residue
(residue number reindexed from 1)		E189 Y190 Q258 K259 R286
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) S128 K182 H185 N186 E189
Catalytic site (residue number reindexed from 1) S128 K182 H185 N186 E189
Enzyme Commision number 1.1.1.44: phosphogluconate dehydrogenase (NADP(+)-dependent, decarboxylating).
Gene Ontology
Molecular Function
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:0034599 cellular response to oxidative stress
GO:0046177 D-gluconate catabolic process
Cellular Component
GO:0005737 cytoplasm
GO:0005739 mitochondrion
GO:0005829 cytosol

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:2p4q, PDBe:2p4q, PDBj:2p4q
PDBsum2p4q
PubMed17570834
UniProtP38720|6PGD1_YEAST 6-phosphogluconate dehydrogenase, decarboxylating 1 (Gene Name=GND1)

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