Structure of PDB 5nfb Chain A Binding Site BS01

Receptor Information

>5nfb Chain A (length=138) Species: 9606 (Homo sapiens)

PLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPR
FNENNRRVIVCNTKLDNNWGREERQSVFPFESGKPFKIQVLVEPDHFKVA
VNDAHLLQYNHRVKKLNEISKLGISGDIDLTSASYTMI

Ligand information

• Ligand ID: 8VT
• InChI: InChI=1S/C30H40N2O13/c1-15(35)31-29-22(32-28(39)17-7-5-9-19(11-17)41-3)24(37)26(21(13-34)43-29)45-30-25(38)27(23(36)20(12-33)44-30)42-14-16-6-4-8-18(10-16)40-2/h4-11,20-27,29-30,33-34,36-38H,12-14H2,1-3H3,(H,31,35)(H,32,39)/t20-,21-,22-,23+,24-,25-,26-,27+,29-,30+/m1/s1
• InChIKey: VTZBJCHPYLXRLF-QDEUOWLDSA-N
• SMILES:
  OpenEye OEToolkits 2.0.6: CC(=O)N[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)OCc3cccc(c3)OC)O)O)NC(=O)c4cccc(c4)OC
  CACTVS 3.385: COc1cccc(CO[CH]2[CH](O)[CH](CO)O[CH](O[CH]3[CH](O)[CH](NC(=O)c4cccc(OC)c4)[CH](NC(C)=O)O[CH]3CO)[CH]2O)c1
  CACTVS 3.385: COc1cccc(CO[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(=O)c4cccc(OC)c4)[C@H](NC(C)=O)O[C@@H]3CO)[C@@H]2O)c1
  OpenEye OEToolkits 2.0.6: CC(=O)NC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)OCc3cccc(c3)OC)O)O)NC(=O)c4cccc(c4)OC
• Formula: C30 H40 N2 O13
• PDB chain: 5nfb Chain A Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5nfb Biophysical and structural characterization of mono/di-arylated lactosamine derivatives interaction with human galectin-3.
• Resolution: 1.59 Å
• Binding residue (original residue number in PDB): R144 H158 R162 E165 N174 W181 E184 R186
• Binding residue (residue number reindexed from 1): R32 H46 R50 E53 N62 W69 E72 R74
• Annotation score: 1
• Binding affinity: MOAD: Kd=0.77uM
  PDBbind-CN: -logKd/Ki=6.11,Kd=0.77uM

Gene Ontology

Molecular Function

• GO:0030246 carbohydrate binding

External links

• PDB: RCSB:5nfb, PDBe:5nfb, PDBj:5nfb
• PDBsum: 5nfb
• PubMed: 28554839
• UniProt: P17931|LEG3_HUMAN Galectin-3 (Gene Name=LGALS3)