Structure of PDB 3qe3 Chain A Binding Site BS02

Receptor Information
>3qe3 Chain A (length=351) Species: 9940 (Ovis aries) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AENLSLVVHGPGDLRLENYPIPEPGPNEVLLKMHSVGICGSDVHYWQHGR
IGDFVVKKPMVLGHEASGTVVKVGSLVRHLQPGDRVAIQPGAPRQTDEFC
KIGRYNLSPTIFFCATPPDDGNLCRFYKHNANFCYKLPDNVTFEEGALIE
PLSVGIHACRRAGVTLGNKVLVCGAGPIGLVNLLAAKAMGAAQVVVTDLS
ASRLSKAKEVGADFILEISNESPEEIAKKVEGLLGSKPEVTIECTGVETS
IQAGIYATHSGGTLVLVGLGSEMTSVPLVHAATREVDIKGVFRYCNTWPM
AISMLASKSVNVKPLVTHRFPLEKALEAFETSKKGLGLKVMIKCDPSDQN
P
Ligand information
Ligand IDGOL
InChIInChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2
InChIKeyPEDCQBHIVMGVHV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0C(C(CO)O)O
ACDLabs 12.01
CACTVS 3.370		OCC(O)CO
FormulaC3 H8 O3
NameGLYCEROL;
GLYCERIN;
PROPANE-1,2,3-TRIOL
ChEMBLCHEMBL692
DrugBankDB09462
ZINCZINC000000895048
PDB chain3qe3 Chain A Residue 357 [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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PDB3qe3 X-ray crystal structure and small-angle X-ray scattering of sheep liver sorbitol dehydrogenase.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		Y49 F58 T120 R297
Binding residue
(residue number reindexed from 1)		Y45 F54 T116 R293
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) C43 G44 S45 H48 H68 E69 R98 D101 C104 S112 F116 P155 G159 K343
Catalytic site (residue number reindexed from 1) C39 G40 S41 H44 H64 E65 R94 D97 C100 S108 F112 P151 G155 K339
Enzyme Commision number 1.1.1.-
1.1.1.14: L-iditol 2-dehydrogenase.
1.1.1.9: D-xylulose reductase.
Gene Ontology
Molecular Function
GO:0008270 zinc ion binding
GO:0016491 oxidoreductase activity
GO:0016616 oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor

View graph for
Molecular Function
External links
PDB RCSB:3qe3, PDBe:3qe3, PDBj:3qe3
PDBsum3qe3
PubMed21543846
UniProtP07846|DHSO_SHEEP Sorbitol dehydrogenase (Gene Name=SORD)

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