Structure of PDB 5e89 Chain A Binding Site BS01

Receptor Information
>5e89 Chain A (length=137) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPRF
NENNRRVIVCNTKLDNNWGREERQSVFPFESGKPFKIQVLVEPDHFKVAV
NDAHLLQYNHRVKKLNEISKLGISGDIDLTSASYTMI
Ligand information
Ligand IDTD2
InChIInChI=1S/C28H30F2N6O8S/c29-15-5-1-3-13(7-15)17-9-35(33-31-17)21-23(39)19(11-37)43-27(25(21)41)45-28-26(42)22(24(40)20(12-38)44-28)36-10-18(32-34-36)14-4-2-6-16(30)8-14/h1-10,19-28,37-42H,11-12H2/t19-,20-,21+,22+,23+,24+,25-,26-,27+,28+/m1/s1
InChIKeyYGIDGBAHDZEYMT-MQFIMZJJSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1cc(cc(c1)F)c2cn(nn2)[C@H]3[C@H]([C@H](O[C@H]([C@@H]3O)S[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)n5cc(nn5)c6cccc(c6)F)O)CO)O
CACTVS 3.385OC[C@H]1O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n3cc(nn3)c4cccc(F)c4)[C@H](O)[C@H]([C@H]1O)n5cc(nn5)c6cccc(F)c6
ACDLabs 12.01C3(C(C(n1cc(nn1)c2cc(ccc2)F)C(O)C(CO)O3)O)SC4C(C(C(C(O4)CO)O)n6cc(c5cc(F)ccc5)nn6)O
CACTVS 3.385OC[CH]1O[CH](S[CH]2O[CH](CO)[CH](O)[CH]([CH]2O)n3cc(nn3)c4cccc(F)c4)[CH](O)[CH]([CH]1O)n5cc(nn5)c6cccc(F)c6
OpenEye OEToolkits 1.9.2c1cc(cc(c1)F)c2cn(nn2)C3C(C(OC(C3O)SC4C(C(C(C(O4)CO)O)n5cc(nn5)c6cccc(c6)F)O)CO)O
FormulaC28 H30 F2 N6 O8 S
Name3-deoxy-3-[4-(3-fluorophenyl)-1H-1,2,3-triazol-1-yl]-beta-D-galactopyranosyl 3-deoxy-3-[4-(3-fluorophenyl)-1H-1,2,3-triazol-1-yl]-1-thio-beta-D-galactopyranoside
ChEMBLCHEMBL4297442
DrugBankDB12895
ZINCZINC000208938373
PDB chain5e89 Chain A Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB5e89 Galectin-3-Binding Glycomimetics that Strongly Reduce Bleomycin-Induced Lung Fibrosis and Modulate Intracellular Glycan Recognition.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		R144 A146 H158 R162 E165 W181 E184 R186
Binding residue
(residue number reindexed from 1)		R31 A33 H45 R49 E52 W68 E71 R73
Annotation score1
Binding affinityMOAD: Kd=0.014uM
PDBbind-CN: -logKd/Ki=7.85,Kd=0.014uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0030246 carbohydrate binding

View graph for
Molecular Function
External links
PDB RCSB:5e89, PDBe:5e89, PDBj:5e89
PDBsum5e89
PubMed27356186
UniProtP17931|LEG3_HUMAN Galectin-3 (Gene Name=LGALS3)

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