Structure of PDB 2w8z Chain A Binding Site BS01

Receptor Information
>2w8z Chain A (length=468) Species: 1422 (Geobacillus stearothermophilus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AKHQIGVIGLAVMGKNLALNIESKGYSVAVYNRLREKTDEFLQEAKGKNI
VGTYSIEEFVNALEKPRKILLMVKAGAPTDATIEQLKPHLEKGDIVIDGG
NTYFKDTQRRNKELAELGIHFIGTGVSGGEEGALKGPSIMPGGQKEAHEL
VRPIFEAIAAKVDGEPCTTYIGPDGAGHYVKMVHNGIEYGDMQLIAEAYF
LLKHVLGMDAAELHEVFADWNKGELNSYLIEITADIFTKIDEETGKPLVD
VILDKAGQKGTGKWTSQNALDLGVPLPIITESVFARFLSAMKDERVKASK
VLAGPAVKPFEGDRAHFIEAVRRALYMSKICSYAQGFAQMKAASEEYNWN
LRYGDIAMIFRGGCIIRAQFLQKIKEAYDRDPALSNLLLDSYFKDIVERY
QDALREIVATAAMRGIPVPGSASALAYYDSYRTAVLPANLIQAQRDYFGA
HTYERVDKEGIFHTEWLK
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 chain2w8z Chain A Residue 1470 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2w8z Geobacillus Stearothermophilus 6-Phosphogluconate Dehydrogenase, Complexed with 6-Phosphogluconate.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		N102 S128 K182 N186 E189 Y190 Q259 K260
Binding residue
(residue number reindexed from 1)		N101 S127 K181 N185 E188 Y189 Q258 K259
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) S128 K182 H185 N186 E189
Catalytic site (residue number reindexed from 1) S127 K181 H184 N185 E188
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:2w8z, PDBe:2w8z, PDBj:2w8z
PDBsum2w8z
PubMed19407374
UniProtI3NI58

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