Structure of PDB 2poq Chain X Binding Site BS01

Receptor Information
>2poq Chain X (length=331) Species: 9541 (Macaca fascicularis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ALRWGIVSVGLISSDFTAVLQTLPRSEHQVVAVAARDLSRAKEFAQKHDI
PKAYGSYEELAKDPNVEVAYVGTQHPQHKAAVMLCLAAGKAVLCEKPMGV
NAAEVREMVTEARSRGLFLMEAIWTRFFPASEALRSVLAQGTLGDLRVAR
AEFGKNLTHVPRAVDWAQAGGALLDLGIYCVQFISMVFGGQKPEKISVMG
RRHETGVDDTVTVLLQYPGEVHGSFTCSITAQLSNTASVSGTKGMAQLLN
PCWCPTELVVKGEHKEFLLPPVPKNCNFDNGAGMSYEAKHVRECLRKGLK
ESPVIPLVESELLADILEEVRRAIGVTFPQD
Ligand information
Ligand IDISD
InChIInChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5-/m1/s1
InChIKeyCIWBSHSKHKDKBQ-DUZGATOHSA-N
SMILES
SoftwareSMILES
CACTVS 3.341OC[CH](O)[CH]1OC(=O)C(=C1O)O
OpenEye OEToolkits 1.5.0C(C(C1C(=C(C(=O)O1)O)O)O)O
CACTVS 3.341OC[C@@H](O)[C@H]1OC(=O)C(=C1O)O
OpenEye OEToolkits 1.5.0C([C@H]([C@@H]1C(=C(C(=O)O1)O)O)O)O
ACDLabs 10.04O=C1OC(C(O)=C1O)C(O)CO
FormulaC6 H8 O6
NameISOASCORBIC ACID;
(5R)-5-[(1R)-1,2-DIHYDROXYETHYL]-3,4-DIHYDROXYFURAN-2(5H)-ONE
ChEMBLCHEMBL486293
DrugBank
ZINCZINC000100006772
PDB chain2poq Chain X Residue 500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB2poq Structure of monkey dimeric dihydrodiol dehydrogenase in complex with isoascorbic acid.
Resolution2.59 Å
Binding residue
(original residue number in PDB)		K1156 F1279 D1280
Binding residue
(residue number reindexed from 1)		K155 F278 D279
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.42,IC50=38uM
Enzymatic activity
Enzyme Commision number 1.1.1.179: D-xylose 1-dehydrogenase (NADP(+), D-xylono-1,5-lactone-forming).
1.3.1.20: trans-1,2-dihydrobenzene-1,2-diol dehydrogenase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016491 oxidoreductase activity
GO:0047115 trans-1,2-dihydrobenzene-1,2-diol dehydrogenase activity
GO:0047837 D-xylose 1-dehydrogenase (NADP+) activity
Biological Process
GO:0042843 D-xylose catabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2poq, PDBe:2poq, PDBj:2poq
PDBsum2poq
PubMed18453689
UniProtQ9TQS6|DHDH_MACFA Trans-1,2-dihydrobenzene-1,2-diol dehydrogenase (Gene Name=DHDH)

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