Structure of PDB 1qdc Chain D Binding Site BS01

Receptor Information

>1qdc Chain D (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: 1qdc Chain H Residue 1

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1qdc The crystal structures of Man(alpha1-3)Man(alpha1-O)Me and Man(alpha1-6)Man(alpha1-O)Me in complex with concanavalin A.
• Resolution: 2.0 Å
• Binding residue (original residue number in PDB): Y12 L99
• Binding residue (residue number reindexed from 1): Y12 L99
• Annotation score: 4

Gene Ontology

Molecular Function

• GO:0005537 D-mannose binding
• GO:0030246 carbohydrate binding
• GO:0046872 metal ion binding
• GO:0090729 toxin activity

Biological Process

• GO:0035821 modulation of process of another organism

External links

• PDB: RCSB:1qdc, PDBe:1qdc, PDBj:1qdc
• PDBsum: 1qdc
• PubMed: 10506175
• UniProt: P55915|CONA_CANBR Concanavalin-Br