Structure of PDB 5cna Chain A Binding Site BS01

Receptor Information

>5cna Chain A (length=237) Species: 3823 (Canavalia ensiformis)

ADTIVAVELDTYPNTDIGDPSYPHIGIDIKSVRSKKTAKWNMQNGKVGTA
HIIYNSVDKRLSAVVSYPNADSATVSYDVDLDNVLPEWVRVGLSASTGLY
KETNTILSWSFTSKLKSNSTHETNALHFMFNQFSKDQKDLILQGDATTGT
DGNLELTRVSSNGSPQGSSVGRALFYAPVHIWESSAVVASFEATFTFLIK
SPDSHPADGIAFFISNIDSSIPSGSTGRLLGLFPDAN

Ligand information

• Ligand ID: MMA
• InChI: InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4-,5+,6+,7+/m1/s1
• InChIKey: HOVAGTYPODGVJG-VEIUFWFVSA-N
• SMILES:
  CACTVS 3.341: CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
  ACDLabs 10.04: OC1C(O)C(O)C(OC1OC)CO
  OpenEye OEToolkits 1.5.0: CO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
  CACTVS 3.341: CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O
  OpenEye OEToolkits 1.5.0: COC1C(C(C(C(O1)CO)O)O)O
• Formula: C7 H14 O6
• Name: methyl alpha-D-mannopyranoside;
  O1-METHYL-MANNOSE;
  methyl alpha-D-mannoside;
  methyl D-mannoside;
  methyl mannoside
• ChEMBL: CHEMBL195368
• DrugBank: DB01979
• ZINC: ZINC000004261920
• PDB chain: 5cna Chain A Residue 238

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5cna Refined structure of concanavalin A complexed with methyl alpha-D-mannopyranoside at 2.0 A resolution and comparison with the saccharide-free structure.
• Resolution: 2.0 Å
• Binding residue (original residue number in PDB): G98 L99 Y100 A207 D208 G227 R228
• Binding residue (residue number reindexed from 1): G98 L99 Y100 A207 D208 G227 R228
• Annotation score: 4

Gene Ontology

Molecular Function

• GO:0030246 carbohydrate binding

External links

• PDB: RCSB:5cna, PDBe:5cna, PDBj:5cna
• PDBsum: 5cna
• PubMed: 15299352
• UniProt: P02866|CONA_CANEN Concanavalin-A