Structure of PDB 1kjr Chain A Binding Site BS01

Receptor Information

>1kjr Chain A (length=138) Species: 9606 (Homo sapiens)

PLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPR
FNENNRRVIVCNTKLDNNWGREERQSVFPFESGKPFKIQVLVEPDHFKVA
VNDAHLLQYNHRVKKLNEISKLGISGDIDLTSASYTMI

Ligand information

• Ligand ID: GAL
• 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-FPRJBGLDSA-N
• SMILES:
  CACTVS 3.370: OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O
  OpenEye OEToolkits 1.7.2: C(C1C(C(C(C(O1)O)O)O)O)O
  CACTVS 3.370: OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O
  ACDLabs 12.01: OC1C(O)C(OC(O)C1O)CO
  OpenEye OEToolkits 1.7.2: C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O
• Formula: C6 H12 O6
• Name: beta-D-galactopyranose;
  beta-D-galactose;
  D-galactose;
  galactose
• ChEMBL: CHEMBL300520
• ZINC: ZINC000002597049
• PDB chain: 1kjr Chain B Residue 2

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1kjr Structural and thermodynamic studies on cation-Pi interactions in lectin-ligand complexes: high-affinity galectin-3 inhibitors through fine-tuning of an arginine-arene interaction.
• Resolution: 1.55 Å
• Binding residue (original residue number in PDB): H158 R162 W181 E184
• Binding residue (residue number reindexed from 1): H46 R50 W69 E72
• Annotation score: 4
• Binding affinity: PDBbind-CN: -logKd/Ki=6.06,Kd=0.88uM

Gene Ontology

Molecular Function

• GO:0030246 carbohydrate binding

External links

• PDB: RCSB:1kjr, PDBe:1kjr, PDBj:1kjr
• PDBsum: 1kjr
• PubMed: 15701008
• UniProt: P17931|LEG3_HUMAN Galectin-3 (Gene Name=LGALS3)