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Receptor Information

>5z5y 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 ID

2KO

InChI

InChI=1S/C45H61N5O12/c1-5-48(6-2)31-13-15-35-37(25-31)61-38-26-32(49(7-3)8-4)14-16-36(38)40(35)33-11-9-10-12-34(33)44(55)59-24-23-58-22-21-57-20-19-56-18-17-50-27-30(46-47-50)29-60-45-43(54)42(53)41(52)39(28-51)62-45/h9-16,25-27,39-43,45,51-54H,5-8,17-24,28-29H2,1-4H3/t39-,41-,42+,43+,45+/m1/s1

InChIKey

NMXJNHVQXYBXDU-ZOLSBRMLSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.9.2	CCN(CC)c1ccc2c(c1)Oc3cc(ccc3C2c4ccccc4C(=O)OCCOCCOCCOCCn5cc(nn5)COC6C(C(C(C(O6)CO)O)O)O)N(CC)CC
ACDLabs 12.01	O=C(OCCOCCOCCOCCn1nnc(c1)COC2OC(C(O)C(O)C2O)CO)c3ccccc3C5c6ccc(N(CC)CC)cc6Oc4cc(N(CC)CC)ccc45
OpenEye OEToolkits 1.9.2	CCN(CC)c1ccc2c(c1)Oc3cc(ccc3C2c4ccccc4C(=O)OCCOCCOCCOCCn5cc(nn5)CO[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)N(CC)CC
CACTVS 3.385	CCN(CC)c1ccc2C(c3ccc(cc3Oc2c1)N(CC)CC)c4ccccc4C(=O)OCCOCCOCCOCCn5cc(CO[CH]6O[CH](CO)[CH](O)[CH](O)[CH]6O)nn5
CACTVS 3.385	CCN(CC)c1ccc2C(c3ccc(cc3Oc2c1)N(CC)CC)c4ccccc4C(=O)OCCOCCOCCOCCn5cc(CO[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]6O)nn5

Formula

C45 H61 N5 O12

Name

2-{2-[2-(2-{4-[(alpha-D-mannopyranosyloxy)methyl]-1H-1,2,3-triazol-1-yl}ethoxy)ethoxy]ethoxy}ethyl 2-[3,6-bis(diethylamino)-9H-xanthen-9-yl]benzoate

PDB chain

5z5y Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	5z5y Competition between Supramolecular Interaction and Protein-Protein Interaction in Protein Crystallization:Effects of Crystallization Method and Small Molecular Bridge
Resolution	1.89 Å
Binding residue (original residue number in PDB)	Y12 N14 D16 G98 L99 Y100 A207 D208 G227 R228
Binding residue (residue number reindexed from 1)	Y12 N14 D16 G98 L99 Y100 A207 D208 G227 R228
Annotation score	1

Enzyme Commision number

	Molecular Function
GO:0030246	carbohydrate binding

PDB	RCSB:5z5y, PDBe:5z5y, PDBj:5z5y
PDBsum	5z5y
PubMed
UniProt	P02866\|CONA_CANEN Concanavalin-A

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Structure of PDB 5z5y Chain A Binding Site BS01