Structure of PDB 4tys Chain E Binding Site BS01

Receptor Information
>4tys Chain E (length=232) Species: 28957 (Canavalia lineata) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ADTIVAVELDTYPNTDIGDPSYPHIGIDIKSVRSKKTAKWNMQNGKVGTA
HIIYNSVGKRLSAVVSYPNGDSATVSYDVDLDNVLPEWVRVGLSASTGLY
KETNTILSWSFTSKLKSTNALHFVFNQFSKDQKDLILQGDATTGTDGNLE
LTRVSSNGSPQGSSVGRALFYAPVHIWESSAVVASFDATFTFLIKSSDSH
PADGIAFFISNIDSSIPSGSTGRLLGLFPDAN
Ligand information
Ligand ID3XZ
InChIInChI=1S/C20H25N10O8P/c21-17-15-19(25-5-23-17)29(7-27-15)13-1-9(31)11(37-13)3-35-39(33,34)36-4-12-10(32)2-14(38-12)30-8-28-16-18(22)24-6-26-20(16)30/h5-14,31-32H,1-4H2,(H,33,34)(H2,21,23,25)(H2,22,24,26)/t9-,10-,11+,12+,13+,14+/m0/s1
InChIKeyPPQXTUORNPDZDR-PRSXHHODSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Nc1ncnc2n(cnc12)[CH]3C[CH](O)[CH](CO[P](O)(=O)OC[CH]4O[CH](C[CH]4O)n5cnc6c(N)ncnc56)O3
OpenEye OEToolkits 1.9.2c1nc(c2c(n1)n(cn2)C3CC(C(O3)COP(=O)(O)OCC4C(CC(O4)n5cnc6c5ncnc6N)O)O)N
ACDLabs 12.01O=P(OCC3OC(n1c2ncnc(N)c2nc1)CC3O)(O)OCC6OC(n5cnc4c(ncnc45)N)CC6O
OpenEye OEToolkits 1.9.2c1nc(c2c(n1)n(cn2)[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)OC[C@@H]4[C@H](C[C@@H](O4)n5cnc6c5ncnc6N)O)O)N
CACTVS 3.385Nc1ncnc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO[P](O)(=O)OC[C@H]4O[C@H](C[C@@H]4O)n5cnc6c(N)ncnc56)O3
FormulaC20 H25 N10 O8 P
Namebis{[(2R,3S,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxytetrahydrofuran-2-yl]methyl} hydrogen phosphate
ChEMBL
DrugBank
ZINCZINC000263620902
PDB chain4tys Chain E Residue 601 [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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PDB4tys Crystal structure of Canavalia maritima lectin (ConM) complexed with a dinucleotide
Resolution3.25 Å
Binding residue
(original residue number in PDB)		H127 V129
Binding residue
(residue number reindexed from 1)		H122 V124
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0005537 D-mannose binding
GO:0030246 carbohydrate binding
GO:0046872 metal ion binding

View graph for
Molecular Function
External links
PDB RCSB:4tys, PDBe:4tys, PDBj:4tys
PDBsum4tys
PubMed
UniProtP81460|CONA_CANLI Concanavalin-A

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