Structure of PDB 2x52 Chain A Binding Site BS01

Receptor Information
>2x52 Chain A (length=171) Species: 4565 (Triticum aestivum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ERCGEQGSGMECPNNLCCSQYGYCGMGGDYCGKGCQNGACWTSKRCGSQA
GGKTCPNNHCCSQYGHCGFGAEYCGAGCQGGPCRADIKCGSQAGGKLCPN
NLCCSQWGYCGLGSEFCGEGCQNGACSTDKPCGKDAGGRVCTNNYCCSKW
GSCGIGPGYCGAGCQSGGCDG
Ligand information
Ligand IDGYT
InChIInChI=1S/C28H50N4O17/c1-15(35)31-19-23(39)21(37)17(13-33)46-25(19)48-27(41)29-5-3-7-43-9-11-45-12-10-44-8-4-6-30-28(42)49-26-20(32-16(2)36)24(40)22(38)18(14-34)47-26/h17-26,33-34,37-40H,3-14H2,1-2H3,(H,29,41)(H,30,42)(H,31,35)(H,32,36)/t17-,18-,19-,20-,21-,22-,23-,24-,25-,26-/m1/s1
InChIKeyRLNVSMVMMKEUND-VCVUPCPRSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(=O)NC1C(C(C(OC1OC(=O)NCCCOCCOCCOCCCNC(=O)OC2C(C(C(C(O2)CO)O)O)NC(=O)C)CO)O)O
OpenEye OEToolkits 1.5.0CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OC(=O)NCCCOCCOCCOCCCNC(=O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C)CO)O)O
CACTVS 3.341CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OC(=O)NCCCOCCOCCOCCCNC(=O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O
CACTVS 3.341CC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1OC(=O)NCCCOCCOCCOCCCNC(=O)O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2NC(C)=O
ACDLabs 10.04O=C(OC1OC(C(O)C(O)C1NC(=O)C)CO)NCCCOCCOCCOCCCNC(=O)OC2OC(CO)C(O)C(O)C2NC(=O)C
FormulaC28 H50 N4 O17
NameBIS-(2-ACETAMIDO-2-DEOXY-ALPHA-D-GLUCOPYRANOSYLOXYCARBONYL)-4,7,10-TRIOXA-1,13-TRIDECANEDIAMINE
ChEMBL
DrugBank
ZINCZINC000024942390
PDB chain2x52 Chain A Residue 1172 [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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PDB2x52 Structural Basis of Multivalent Binding to Wheat Germ Agglutinin.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		S62 Y64 H66 E72 Y73
Binding residue
(residue number reindexed from 1)		S62 Y64 H66 E72 Y73
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.24,IC50=57uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0008061 chitin binding
GO:0030246 carbohydrate binding

View graph for
Molecular Function
External links
PDB RCSB:2x52, PDBe:2x52, PDBj:2x52
PDBsum2x52
PubMed20527753
UniProtP10969|AGI3_WHEAT Agglutinin isolectin 3 (Fragment)

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