Structure of PDB 1ws5 Chain A Binding Site BS04

Receptor Information
>1ws5 Chain A (length=133) Species: 3490 (Artocarpus integer) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GKAFDDGAFTGIREINLSYNKETAIGDFQVVYDLNGSPYVGQNHVSFITG
FTPVKISLDFPSEYIMEVSGYTGNVSGYVVVRSLTFKTNKKTYGPYGVTS
GTPFNLPIENGLIVGFKGSIGYWLDYFSMYLSL
Ligand information
Ligand IDMMA
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-VEIUFWFVSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
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[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-mannopyranoside;
O1-METHYL-MANNOSE;
methyl alpha-D-mannoside;
methyl D-mannoside;
methyl mannoside
ChEMBLCHEMBL195368
DrugBankDB01979
ZINCZINC000004261920
PDB chain1ws5 Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1ws5 Structural basis for the energetics of jacalin-sugar interactions: promiscuity versus specificity
Resolution1.9 Å
Binding residue
(original residue number in PDB)		G1 Y78 G121 Y122 W123 D125
Binding residue
(residue number reindexed from 1)		G1 Y78 G121 Y122 W123 D125
Annotation score4
Binding affinityMOAD: Ka=0.00108M^-1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0019862 IgA binding
GO:0030246 carbohydrate binding
Biological Process
GO:0008150 biological_process
Cellular Component
GO:0005575 cellular_component

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Molecular Function
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Cellular Component
External links
PDB RCSB:1ws5, PDBe:1ws5, PDBj:1ws5
PDBsum1ws5
PubMed15733927
UniProtP18670|LECA_ARTIN Agglutinin alpha chain

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