Structure of PDB 4r6n Chain E Binding Site BS04

Receptor Information
>4r6n Chain E (length=133) Species: 3490 (Artocarpus integer) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GKAFDDGAFTGIREINLSYNKETAIGDFQVVYDLNGSPYVGQNHKSFITG
FTPVKISLDFPSEYIMEVSGYTGNVSGYVVVRSLTFKTNKKTYGPYGVTS
GTPFNLPIENGLIVGFKGSIGYWLDYFSMYLSL
Ligand information
Ligand IDMBG
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-VOQCIKJUSA-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[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O
CACTVS 3.341CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
OpenEye OEToolkits 1.5.0COC1C(C(C(C(O1)CO)O)O)O
FormulaC7 H14 O6
Namemethyl beta-D-galactopyranoside;
METHYL-BETA-GALACTOSE;
methyl beta-D-galactoside;
methyl D-galactoside;
methyl galactoside
ChEMBLCHEMBL442951
DrugBankDB04046
ZINCZINC000004096161
PDB chain4r6n Chain E Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4r6n Jacalin-carbohydrate interactions: distortion of the ligand molecule as a determinant of affinity.
Resolution1.67 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 score1
Binding affinityMOAD: Ka=150M^-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:4r6n, PDBe:4r6n, PDBj:4r6n
PDBsum4r6n
PubMed25664742
UniProtP18670|LECA_ARTIN Agglutinin alpha chain

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