Structure of PDB 2iyo Chain A Binding Site BS01

Receptor Information
>2iyo Chain A (length=470) Species: 1358 (Lactococcus lactis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MAQANFGVVGMAVMGKNLALNVESRGYTVAIYNRTTSKTEEVFKEHQDKN
LVFTKTLEEFVGSLEKPRRIMLMVQAGAATDATIKSLLPLLDIGDILIDG
GNTHFPDTMRRNAELADSGINFIGTGVSGGEKGALLGPSMMPGGQKEAYD
LVAPIFEQIAAKAPQDGKPCVAYMGANGAGHYVKMVHNGIEYGDMQLIAE
SYDLLKRILGLSNAEIQAIFEEWNEGELDSYLIEITKEVLKRKDDEGEGY
IVDKILDKAGNKGTGKWTSESALDLGVPLPLITESVFARYISTYKDERVK
ASKVLSGPALDFSGDKKEVIEKIRKALYFSKIMSYAQGFAQLRKASEEFD
WDLPYGTIAQIWRAGCIIRAEFLQNITDAFDKDSELENLLLDDYFVDITK
RYQEAVRDVVSLAVQAGTPIPTFTSAISYYDSYRSENLPANLIQAQRDYF
GAHTYERTDKAGIFHYDWYT
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 chain2iyo Chain A Residue 1471 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2iyo Crystal Structures of a Bacterial 6-Phosphogluconate Dehydrogenase Reveal Aspects of Specificity, Mechanism and Mode of Inhibition by Analogues of High-Energy Reaction Intermediates.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		N102 S128 G129 K184 N188 E191 Y192 K262 I367
Binding residue
(residue number reindexed from 1)		N102 S128 G129 K184 N188 E191 Y192 K262 I367
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) S128 K184 H187 N188 E191
Catalytic site (residue number reindexed from 1) S128 K184 H187 N188 E191
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:0016054 organic acid catabolic process
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:2iyo, PDBe:2iyo, PDBj:2iyo
PDBsum2iyo
PubMed17222187
UniProtP96789|6PGD_LACLM 6-phosphogluconate dehydrogenase, decarboxylating (Gene Name=gnd)

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