Structure of PDB 1qgl Chain B Binding Site BS01

Receptor Information
>1qgl Chain B (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 IDEJT
InChIInChI=1S/C27H41N5O14/c28-32-31-10-13-7-14(24(41)29-3-1-5-43-26-22(39)20(37)18(35)16(11-33)45-26)9-15(8-13)25(42)30-4-2-6-44-27-23(40)21(38)19(36)17(12-34)46-27/h7-9,16-23,26-27,33-40H,1-6,10-12H2,(H,29,41)(H,30,42)/t16-,17-,18-,19-,20+,21+,22+,23+,26+,27+/m1/s1
InChIKeyGKRIMQPDERYOML-LHMXEDMUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1c(cc(cc1C(=O)NCCCO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)NCCCO[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CN=[N+]=[N-]
CACTVS 3.341OC[CH]1O[CH](OCCCNC(=O)c2cc(CN=[N+]=[N-])cc(c2)C(=O)NCCCO[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O)[CH](O)[CH](O)[CH]1O
CACTVS 3.341OC[C@H]1O[C@H](OCCCNC(=O)c2cc(CN=[N+]=[N-])cc(c2)C(=O)NCCCO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@@H](O)[C@@H]1O
ACDLabs 10.04O=C(NCCCOC1OC(CO)C(O)C(O)C1O)c2cc(cc(c2)C/N=[N+]=[N-])C(=O)NCCCOC3OC(C(O)C(O)C3O)CO
OpenEye OEToolkits 1.5.0c1c(cc(cc1C(=O)NCCCOC2C(C(C(C(O2)CO)O)O)O)C(=O)NCCCOC3C(C(C(C(O3)CO)O)O)O)CN=[N+]=[N-]
FormulaC27 H41 N5 O14
Name1,3-DI(N-PROPYLOXY-A-MANNOPYRANOSYL)-CARBOMYL 5-METHYAZIDO-BENZENE
ChEMBL
DrugBankDB03634
ZINCZINC000058649998
PDB chain1qgl Chain A Residue 238 [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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PDB1qgl On the Meaning of Affinity: Cluster Glycoside Effects and Concanavalin A
Resolution2.66 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
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0030246 carbohydrate binding

View graph for
Molecular Function
External links
PDB RCSB:1qgl, PDBe:1qgl, PDBj:1qgl
PDBsum1qgl
PubMed
UniProtP02866|CONA_CANEN Concanavalin-A

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