Structure of PDB 5f90 Chain A Binding Site BS01

Receptor Information

>5f90 Chain A (length=150) Species: 151218 (Crenomytilus grayanus)

MTTFLIKHKASGKFLHPYGGSSNPANNTKLVLHSDIHERMYFQFDVVDER
WGYIKHVASGKIVHPYGGQANPPNETNMVLHQDRHDRALFAMDFFNDNIM
HKGGKYIHPKGGSPNPPNNTETVIHGDKHAAMEFIFVSPKNKDKRVLVYA

Ligand information

• Ligand ID: GLA
• InChI: InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6+/m1/s1
• InChIKey: WQZGKKKJIJFFOK-PHYPRBDBSA-N
• SMILES:
  CACTVS 3.341: OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O
  OpenEye OEToolkits 1.5.0: C(C1C(C(C(C(O1)O)O)O)O)O
  OpenEye OEToolkits 1.5.0: C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O
  CACTVS 3.341: OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O
  ACDLabs 10.04: OC1C(O)C(OC(O)C1O)CO
• Formula: C6 H12 O6
• Name: alpha-D-galactopyranose;
  alpha-D-galactose;
  D-galactose;
  galactose;
  ALPHA D-GALACTOSE
• ChEMBL: CHEMBL1233058
• ZINC: ZINC000000901155
• PDB chain: 5f90 Chain C Residue 3

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5f90 A Multivalent Marine Lectin from Crenomytilus grayanus Possesses Anti-cancer Activity through Recognizing Globotriose Gb3
• Resolution: 1.64 Å
• Binding residue (original residue number in PDB): H16 Y18 G19 G20 D35 H37 N119
• Binding residue (residue number reindexed from 1): H16 Y18 G19 G20 D35 H37 N119
• Annotation score: 4
• Binding affinity: PDBbind-CN: -logKd/Ki=4.85,Kd=14uM

Gene Ontology

Molecular Function

• GO:0030246 carbohydrate binding

External links

• PDB: RCSB:5f90, PDBe:5f90, PDBj:5f90
• PDBsum: 5f90
• PubMed: 27010847
• UniProt: H2FH31|LEC_CREGR Galactose-binding lectin