Structure of PDB 4p9w Chain A Binding Site BS01

Receptor Information
>4p9w 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 IDR3M
InChIInChI=1S/C43H57N5O11/c1-5-46(6-2)29-13-15-33-35(23-29)58-36-24-30(47(7-3)8-4)14-16-34(36)38(33)31-11-9-10-12-32(31)42(53)56-22-21-55-20-19-54-18-17-48-25-28(44-45-48)27-57-43-41(52)40(51)39(50)37(26-49)59-43/h9-16,23-25,37-41,43,49-52H,5-8,17-22,26-27H2,1-4H3/t37-,39-,40+,41+,43+/m1/s1
InChIKeyLPSYXQPVOZLKRL-VWIMFXPFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CCN(CC)c1ccc2c(c1)Oc3cc(ccc3C2c4ccccc4C(=O)OCCOCCOCCn5cc(nn5)CO[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)N(CC)CC
ACDLabs 12.01O=C(OCCOCCOCCn1nnc(c1)COC2OC(C(O)C(O)C2O)CO)c3ccccc3C5c6ccc(N(CC)CC)cc6Oc4cc(N(CC)CC)ccc45
OpenEye OEToolkits 1.9.2CCN(CC)c1ccc2c(c1)Oc3cc(ccc3C2c4ccccc4C(=O)OCCOCCOCCn5cc(nn5)COC6C(C(C(C(O6)CO)O)O)O)N(CC)CC
CACTVS 3.385CCN(CC)c1ccc2C(c3ccc(cc3Oc2c1)N(CC)CC)c4ccccc4C(=O)OCCOCCOCCn5cc(CO[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]6O)nn5
CACTVS 3.385CCN(CC)c1ccc2C(c3ccc(cc3Oc2c1)N(CC)CC)c4ccccc4C(=O)OCCOCCOCCn5cc(CO[CH]6O[CH](CO)[CH](O)[CH](O)[CH]6O)nn5
FormulaC43 H57 N5 O11
Name2-[2-(2-{4-[(alpha-D-mannopyranosyloxy)methyl]-1H-1,2,3-triazol-1-yl}ethoxy)ethoxy]ethyl 2-[3,6-bis(diethylamino)-9H-xanthen-9-yl]benzoate
ChEMBL
DrugBank
ZINCZINC000098209346
PDB chain4p9w Chain A Residue 301 [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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PDB4p9w Structure of ConA/Rh3Man
Resolution2.11 Å
Binding residue
(original residue number in PDB)		Y12 D16 G98 L99 Y100 A207 D208 R228
Binding residue
(residue number reindexed from 1)		Y12 D16 G98 L99 Y100 A207 D208 R228
Annotation score1
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4p9w, PDBe:4p9w, PDBj:4p9w
PDBsum4p9w
PubMed
UniProtP02866|CONA_CANEN Concanavalin-A

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