Structure of PDB 5e88 Chain A Binding Site BS01

Receptor Information
>5e88 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 ID5KT
InChIInChI=1S/C24H28N6O8S3/c31-7-15-19(33)17(29-5-13(25-27-29)11-1-3-39-9-11)21(35)23(37-15)41-24-22(36)18(20(34)16(8-32)38-24)30-6-14(26-28-30)12-2-4-40-10-12/h1-6,9-10,15-24,31-36H,7-8H2/t15-,16-,17+,18+,19+,20+,21-,22-,23+,24+/m1/s1
InChIKeyOYKAQKLJBYMZSV-VLLPDFJVSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1cscc1c2cn(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)c6ccsc6)O)CO)O
OpenEye OEToolkits 1.9.2c1cscc1c2cn(nn2)C3C(C(OC(C3O)SC4C(C(C(C(O4)CO)O)n5cc(nn5)c6ccsc6)O)CO)O
CACTVS 3.385OC[CH]1O[CH](S[CH]2O[CH](CO)[CH](O)[CH]([CH]2O)n3cc(nn3)c4cscc4)[CH](O)[CH]([CH]1O)n5cc(nn5)c6cscc6
ACDLabs 12.01C(C4C(O)C(C(O)C(SC1C(O)C(C(C(O1)CO)O)n2cc(nn2)c3ccsc3)O4)n5cc(nn5)c6cscc6)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)c4cscc4)[C@H](O)[C@H]([C@H]1O)n5cc(nn5)c6cscc6
FormulaC24 H28 N6 O8 S3
Name3-deoxy-3-[4-(thiophen-3-yl)-1H-1,2,3-triazol-1-yl]-beta-D-galactopyranosyl 3-deoxy-1-thio-3-[4-(thiophen-3-yl)-1H-1,2,3-triazol-1-yl]-beta-D-galactopyranoside
ChEMBL
DrugBank
ZINCZINC000584904834
PDB chain5e88 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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PDB5e88 Galectin-3-Binding Glycomimetics that Strongly Reduce Bleomycin-Induced Lung Fibrosis and Modulate Intracellular Glycan Recognition.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		R144 A146 H158 R162 W181 E184 R186
Binding residue
(residue number reindexed from 1)		R31 A33 H45 R49 W68 E71 R73
Annotation score1
Binding affinityMOAD: Kd=0.065uM
PDBbind-CN: -logKd/Ki=7.19,Kd=0.065uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0030246 carbohydrate binding

View graph for
Molecular Function
External links
PDB RCSB:5e88, PDBe:5e88, PDBj:5e88
PDBsum5e88
PubMed27356186
UniProtP17931|LEG3_HUMAN Galectin-3 (Gene Name=LGALS3)

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