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Structure of PDB 3r52 Chain C Binding Site BS01

Receptor Information
>3r52 Chain C (length=152) Species: 4120 (Ipomoea batatas) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LQLAAHSDARSGPVGSNGGQFWSFRPVRPLNKIVLSFSGSPDQTLNLISI
TFSSNPTDIITVGGVGPEPLTYTETVNIDGDIIEISGMIANYKGYNVIRS
IKFTTNKKEYGPYGANAGTPFNIKIPDGNKIVGFFGNSGWYVDAIGAYYT
AK
Ligand information
Ligand IDGYP
InChIInChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4-,5+,6-,7+/m1/s1
InChIKeyHOVAGTYPODGVJG-ZFYZTMLRSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04OC1C(O)C(O)C(OC1OC)CO
OpenEye OEToolkits 1.5.0CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
CACTVS 3.341CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
CACTVS 3.341CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 1.5.0COC1C(C(C(C(O1)CO)O)O)O
FormulaC7 H14 O6
Namemethyl alpha-D-glucopyranoside;
METHYL-ALPHA-D-GLUCOPYRANOSIDE;
ALPHA-METHYL-D-GLUCOPYRANOSIDE;
methyl alpha-D-glucoside;
methyl D-glucoside;
methyl glucoside
ChEMBLCHEMBL131853
DrugBank
ZINCZINC000003861272
PDB chain3r52 Chain C Residue 200 [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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PDB3r52 Ipomoelin, a jacalin-related lectin with a compact tetrameric association and versatile carbohydrate binding properties regulated by its N terminus.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		G21 Y97 G141 W142 Y143 D145
Binding residue
(residue number reindexed from 1)		G19 Y95 G139 W140 Y141 D143
Annotation score1
Binding affinityMOAD: Kd=498uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0030246 carbohydrate binding
Biological Process
GO:0002213 defense response to insect
GO:0009611 response to wounding
GO:0032874 positive regulation of stress-activated MAPK cascade
GO:0051289 protein homotetramerization

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Molecular Function
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Biological Process
External links
PDB RCSB:3r52, PDBe:3r52, PDBj:3r52
PDBsum3r52
PubMed22808208
UniProtP93193|IPO_IPOBA Ipomoelin (Gene Name=IPO)

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