Structure of PDB 5uq9 Chain F Binding Site BS01

Receptor Information
>5uq9 Chain F (length=469) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AQADIALIGLAVMGQNLILNMNDHGFVVCAFNRTVSKVDDFLANEAKGTK
VVGAQSLKEMVSKLKKPRRIILLVKAGQAVDDFIEKLVPLLDTGDIIIDG
GNSEYRDTTRRCRDLKAKGILFVGSGVSGGEEGARYGPSLMPGGNKEAWP
HIKTIFQGIAAKVGTGEPCCDWVGDEGAGHFVKMVHNGIEYGDMQLICEA
YHLMKDVLGMAQDEMAQAFEDWNKTELDSFLIEITANILKFQDTDGKHLL
PKIRDSAGQKGTGKWTAISALEYGVPVTLIGEAVFARCLSSLKDERIQAS
KKLKGPQKFQFDGDKKSFLEDIRKALYASKIISYAQGFMLLRQAATEFGW
TLNYGGIALMWRGGCIIRSVFLGKIKDAFDRNPELQNLLLDDFFKSAVEN
CQDSWRRAVSTGVQAGIPMPCFTTALSFYDGYRHEMLPASLIQAQRDYFG
AHTYELLAKPGQFIHTNWT
Ligand information
Ligand ID8HS
InChIInChI=1S/C7H14NO8P/c1-7(2)15-4(3-14-17(11,12)13)5(16-7)6(9)8-10/h4-5,10H,3H2,1-2H3,(H,8,9)(H2,11,12,13)/t4-,5-/m1/s1
InChIKeyDVFAQEVWJBLFDS-RFZPGFLSSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01CC1(OC(C(=O)NO)C(COP(O)(=O)O)O1)C
OpenEye OEToolkits 2.0.6CC1(OC(C(O1)C(=O)NO)COP(=O)(O)O)C
CACTVS 3.385CC1(C)O[CH](CO[P](O)(O)=O)[CH](O1)C(=O)NO
OpenEye OEToolkits 2.0.6CC1(O[C@@H]([C@@H](O1)C(=O)NO)COP(=O)(O)O)C
CACTVS 3.385CC1(C)O[C@H](CO[P](O)(O)=O)[C@@H](O1)C(=O)NO
FormulaC7 H14 N O8 P
Name[(4R,5R)-5-(hydroxycarbamoyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl dihydrogen phosphate
ChEMBLCHEMBL324609
DrugBank
ZINCZINC000013580535
PDB chain5uq9 Chain F Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5uq9 Functional Genomics Reveals Synthetic Lethality between Phosphogluconate Dehydrogenase and Oxidative Phosphorylation.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		R447 H453
Binding residue
(residue number reindexed from 1)		R446 H452
Annotation score1
Binding affinityBindingDB: Ki=35nM
Enzymatic activity
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:0019322 pentose biosynthetic process
GO:0019521 D-gluconate metabolic process
GO:0046177 D-gluconate catabolic process
Cellular Component
GO:0005634 nucleus
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0070062 extracellular exosome

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5uq9, PDBe:5uq9, PDBj:5uq9
PDBsum5uq9
PubMed30625329
UniProtP52209|6PGD_HUMAN 6-phosphogluconate dehydrogenase, decarboxylating (Gene Name=PGD)

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