Structure of PDB 1hql Chain B Binding Site BS01

Receptor Information

>1hql Chain B (length=236) Species: 3850 (Griffonia simplicifolia)

SVSFTFPNFWSDVEDSIIFQGDANTTAGTLQLCKTNQYGTPLQWSAGRAL
YSDPVQLWDNKTESVASFYTEFTFFLKITGNGPADGLAFFLAPPDSDVKD
AGEYLGLFNKSTATQPSKNQVVAVEFDTWTNPNFPEPSYRHIGINVNSIV
SVATKRWEDSDIFSGKIATARISYDGSAEILTVVLSYPDGSDYILSHSVD
MRQNLPESVRVGISASTGNNQFLTVYILSWRFSSNL

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: 1hql Chain E Residue 2

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1hql The xenograft antigen bound to Griffonia simplicifolia lectin 1-B(4). X-ray crystal structure of the complex and molecular dynamics characterization of the binding site.
• Resolution: 2.2 Å
• Binding residue (original residue number in PDB): W47 A87 D88 E106 W132 N134 G221 N222 N223
• Binding residue (residue number reindexed from 1): W44 A84 D85 E103 W129 N131 G218 N219 N220
• Annotation score: 4

Gene Ontology

Molecular Function

• GO:0030246 carbohydrate binding
• GO:0046872 metal ion binding

External links

• PDB: RCSB:1hql, PDBe:1hql, PDBj:1hql
• PDBsum: 1hql
• PubMed: 11714721
• UniProt: Q8W1R6