Structure of PDB 2vnv Chain A Binding Site BS01

Receptor Information

>2vnv Chain A (length=120) Species: 216591 (Burkholderia cenocepacia J2315)

RAGEFSIPPNTDFRAIFFANAAEQQHIKLFIGDSQEPAAYHKLTTRDGPR
EATLNSGNGKIRFEVSVNGKPSATDARLAPINGKKSDGSPFTVNFGIVVS
EDGHDSDYNDGIVVLQWPIG

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: 2vnv Chain A Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2vnv Structural Basis for Mannose Recognition by a Lectin from Opportunistic Bacteria Burkholderia Cenocepacia
• Resolution: 1.7 Å
• Binding residue (original residue number in PDB): A29 A30 E31 D110 H112 D113 D115 D118
• Binding residue (residue number reindexed from 1): A21 A22 E23 D102 H104 D105 D107 D110
• Annotation score: 4
• Binding affinity: MOAD: Kd=2.75uM

Gene Ontology

Molecular Function

• GO:0046872 metal ion binding

External links

• PDB: RCSB:2vnv, PDBe:2vnv, PDBj:2vnv
• PDBsum: 2vnv
• PubMed: 18215132
• UniProt: B4EH87