Structure of PDB 4pf5 Chain A Binding Site BS03

Receptor Information
>4pf5 Chain A (length=237) Species: 3823 (Canavalia ensiformis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ADTIVAVELDTYPNTDIGDPSYPHIGIDIKSVRSKKTAKWNMQNGKVGTA
HIIYNSVDKRLSAVVSYPNADSATVSYDVDLDNVLPEWVRVGLSASTGLY
KETNTILSWSFTSKLKSNSTHETNALHFMFNQFSKDQKDLILQGDATTGT
DGNLELTRVSSNGSPQGSSVGRALFYAPVHIWESSAVVASFEATFTFLIK
SPDSHPADGIAFFISNIDSSIPSGSTGRLLGLFPDAN
Ligand information
Ligand IDM3N
InChIInChI=1S/C9H15N3O6/c13-2-4-1-12(11-10-4)9-8(17)7(16)6(15)5(3-14)18-9/h1,5-9,13-17H,2-3H2/t5-,6-,7+,8+,9+/m1/s1
InChIKeyBHGZOVXPACYZLI-DFTQBPQZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1c(nnn1[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)CO
CACTVS 3.385OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)n2cc(CO)nn2
ACDLabs 12.01n1nn(cc1CO)C2OC(C(O)C(O)C2O)CO
CACTVS 3.385OC[C@H]1O[C@@H]([C@@H](O)[C@@H](O)[C@@H]1O)n2cc(CO)nn2
OpenEye OEToolkits 1.9.2c1c(nnn1C2C(C(C(C(O2)CO)O)O)O)CO
FormulaC9 H15 N3 O6
Name4-(hydroxymethyl)-1-(alpha-D-mannopyranosyl)-1H-1,2,3-triazole;
4-(hydroxymethyl)-1-(alpha-D-mannosyl)-1H-1,2,3-triazole;
4-(hydroxymethyl)-1-(D-mannosyl)-1H-1,2,3-triazole;
4-(hydroxymethyl)-1-(mannosyl)-1H-1,2,3-triazole
ChEMBL
DrugBank
ZINCZINC000034618848
PDB chain4pf5 Chain A Residue 303 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4pf5 Synthesis of High-Mannose Oligosaccharide Analogues through Click Chemistry: True Functional Mimics of Their Natural Counterparts Against Lectins?
Resolution2.04 Å
Binding residue
(original residue number in PDB)		Y12 N14 G98 L99 Y100 A207 D208 R228
Binding residue
(residue number reindexed from 1)		Y12 N14 G98 L99 Y100 A207 D208 R228
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.48,Kd=3.3uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005537 D-mannose binding
GO:0030246 carbohydrate binding
GO:0046872 metal ion binding
Biological Process
GO:0006952 defense response
GO:0050688 regulation of defense response to virus

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Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4pf5, PDBe:4pf5, PDBj:4pf5
PDBsum4pf5
PubMed25483029
UniProtP02866|CONA_CANEN Concanavalin-A

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