Structure of PDB 5f8y Chain A Binding Site BS01

Receptor Information

>5f8y Chain A (length=149) Species: 151218 (Crenomytilus grayanus)

TTFLIKHKASGKFLHPYGGSSNPANNTKLVLHSDIHERMYFQFDVVDERW
GYIKHVASGKIVHPYGGQANPPNETNMVLHQDRHDRALFAMDFFNDNIMH
KGGKYIHPKGGSPNPPNNTETVIHGDKHAAMEFIFVSPKNKDKRVLVYA

Ligand information

• Ligand ID: X6X
• InChI: InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4+,5-,6+/m1/s1
• InChIKey: MSWZFWKMSRAUBD-DVKNGEFBSA-N
• SMILES:
  CACTVS 3.385: N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O
  OpenEye OEToolkits 1.9.2: C(C1C(C(C(C(O1)O)N)O)O)O
  OpenEye OEToolkits 1.9.2: C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O)N)O)O)O
  ACDLabs 12.01: OC1C(OC(C(C1O)N)O)CO
  CACTVS 3.385: N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]1O
• Formula: C6 H13 N O5
• Name: 2-amino-2-deoxy-alpha-D-galactopyranose;
  alpha-D-galactosamine;
  2-amino-2-deoxy-alpha-D-galactose;
  2-amino-2-deoxy-D-galactose;
  2-amino-2-deoxy-galactose
• ZINC: ZINC000003861074
• PDB chain: 5f8y Chain A Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5f8y A Multivalent Marine Lectin from Crenomytilus grayanus Possesses Anti-cancer Activity through Recognizing Globotriose Gb3
• Resolution: 1.7 Å
• Binding residue (original residue number in PDB): N27 H64 Y66 G67 G68 H81 D83 H85
• Binding residue (residue number reindexed from 1): N26 H63 Y65 G66 G67 H80 D82 H84
• Annotation score: 4
• Binding affinity: MOAD: Kd=57uM
  PDBbind-CN: -logKd/Ki=4.24,Kd=57uM

Gene Ontology

Molecular Function

• GO:0030246 carbohydrate binding

External links

• PDB: RCSB:5f8y, PDBe:5f8y, PDBj:5f8y
• PDBsum: 5f8y
• PubMed: 27010847
• UniProt: H2FH31|LEC_CREGR Galactose-binding lectin