Structure of PDB 1cjp Chain A Binding Site BS01

Receptor Information

>1cjp Chain A (length=237) Species: 3823 (Canavalia ensiformis)

ADTIVAVELDTYPNTDIGDPSYPHIGIDIKSVRSKKTAKWNMQNGKVGTA
HIIYNSVDKRLSAVVSYPNADSATVSYDVDLDNVLPEWVRVGLSASTGLY
KETNTILSWSFTSKLKSNSTHETNALHFMFNQFSKDQKDLILQGDATTGT
DGNLELTRVSSNGSPQGSSVGRALFYAPVHIWESSAVVASFEATFTFLIK
SPDSHPADGIAFFISNIDSSIPSGSTGRLLGLFPDAN

Ligand information

• Ligand ID: MUG
• InChI: InChI=1S/C16H18O8/c1-7-4-12(18)23-10-5-8(2-3-9(7)10)22-16-15(21)14(20)13(19)11(6-17)24-16/h2-5,11,13-17,19-21H,6H2,1H3/t11-,13-,14+,15-,16+/m1/s1
• InChIKey: YUDPTGPSBJVHCN-JZYAIQKZSA-N
• SMILES:
  CACTVS 3.341: CC1=CC(=O)Oc2cc(O[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O)ccc12
  ACDLabs 10.04: O=C2Oc3cc(OC1OC(C(O)C(O)C1O)CO)ccc3C(=C2)C
  CACTVS 3.341: CC1=CC(=O)Oc2cc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc12
  OpenEye OEToolkits 1.5.0: CC1=CC(=O)Oc2c1ccc(c2)OC3C(C(C(C(O3)CO)O)O)O
  OpenEye OEToolkits 1.5.0: CC1=CC(=O)Oc2c1ccc(c2)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
• Formula: C16 H18 O8
• Name: 4-METHYLUMBELLIFERYL-ALPHA-D-GLUCOSE
• DrugBank: DB02639
• ZINC: ZINC000004282201
• PDB chain: 1cjp Chain A Residue 240

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1cjp The crystal structure of the complex of concanavalin A with 4'-methylumbelliferyl-alpha-D-glucopyranoside.
• Resolution: 2.78 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 score: 1

Gene Ontology

Molecular Function

• GO:0030246 carbohydrate binding

External links

• PDB: RCSB:1cjp, PDBe:1cjp, PDBj:1cjp
• PDBsum: 1cjp
• PubMed: 9087912
• UniProt: P02866|CONA_CANEN Concanavalin-A