Structure of PDB 1pgp Chain A Binding Site BS01

Receptor Information
>1pgp Chain A (length=473) Species: 9940 (Ovis aries) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AQADIALIGLAVMGQNLILNMNDHGFVVCAFNRTVSKVDDFLANEAKGTK
VLGAHSLEEMVSKLKKPRRIILLVKAGQAVDNFIEKLVPLLDIGDIIIDG
GNSEYRDTMRRCRDLKDKGILFVGSGVSGGEDGARYGPSLMPGGNKEAWP
HIKAIFQGIAAKVGTGEPCCDWVGDDGAGHFVKMVHNGIEYGDMQLICEA
YHLMKDVLGLGHKEMAKAFEEWNKTELDSFLIEITASILKFQDADGKHLL
PKIRDSAGQKGTGKWTAISALEYGVPVTLIGEAVFARCLSSLKDERIQAS
KKLKGPQNIPFEGDKKSFLEDIRKALYASKIISYAQGFMLLRQAATEFGW
TLNYGGIALMWRGGCIIRSVFLGKIKDAFDRNPGLQNLLLDDFFKSAVEN
CQDSWRRAISTGVQAGIPMPCFTTALSFYDGYRHAMLPANLIQAQRDYFG
AHTYELLAKPGQFIHTNWTGHGG
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 chain1pgp Chain A Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1pgp Crystallographic study of coenzyme, coenzyme analogue and substrate binding in 6-phosphogluconate dehydrogenase: implications for NADP specificity and the enzyme mechanism.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		S128 K183 N187 Y191 K260 T262
Binding residue
(residue number reindexed from 1)		S128 K183 N187 Y191 K260 T262
Annotation score5
Binding affinityMOAD: Kd=2uM
PDBbind-CN: -logKd/Ki=5.70,Kd=2uM
Enzymatic activity
Catalytic site (original residue number in PDB) S128 K183 H186 N187 E190
Catalytic site (residue number reindexed from 1) S128 K183 H186 N187 E190
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:0046177 D-gluconate catabolic 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:1pgp, PDBe:1pgp, PDBj:1pgp
PDBsum1pgp
PubMed7922042
UniProtP00349|6PGD_SHEEP 6-phosphogluconate dehydrogenase, decarboxylating (Gene Name=PGD)

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