Structure of PDB 6qlt Chain A Binding Site BS01

Receptor Information
>6qlt Chain A (length=138) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPR
FNENNRRVIVCNTKLDNNWGREERQSVFPFESGKPFKIQVLVEPDHFKVA
VNDAHLLQYNHRVKKLNEISKLGISGDIDLTSASYTMI
Ligand information
Ligand IDJ5W
InChIInChI=1S/C21H22FN3O4S/c1-12-6-8-13(9-7-12)30-21-20(28)18(19(27)17(11-26)29-21)25-10-16(23-24-25)14-4-2-3-5-15(14)22/h2-10,17-21,26-28H,11H2,1H3/t17-,18+,19+,20-,21+/m1/s1
InChIKeySPWDDLPVHYIRJF-IFLJBQAJSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1ccc(cc1)S[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)n3cc(nn3)c4ccccc4F)O
OpenEye OEToolkits 2.0.6Cc1ccc(cc1)SC2C(C(C(C(O2)CO)O)n3cc(nn3)c4ccccc4F)O
CACTVS 3.385Cc1ccc(S[CH]2O[CH](CO)[CH](O)[CH]([CH]2O)n3cc(nn3)c4ccccc4F)cc1
CACTVS 3.385Cc1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n3cc(nn3)c4ccccc4F)cc1
FormulaC21 H22 F N3 O4 S
Name(2~{R},3~{R},4~{S},5~{R},6~{S})-4-[4-(2-fluorophenyl)-1,2,3-triazol-1-yl]-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-oxane-3,5-diol
ChEMBLCHEMBL4063882
DrugBank
ZINC
PDB chain6qlt 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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PDB6qlt Structure and Energetics of Ligand-Fluorine Interactions with Galectin-3 Backbone and Side-Chain Amides: Insight into Solvation Effects and Multipolar Interactions.
Resolution1.15 Å
Binding residue
(original residue number in PDB)		R144 A146 H158 N160 R162 N174 W181 E184 S237
Binding residue
(residue number reindexed from 1)		R32 A34 H46 N48 R50 N62 W69 E72 S125
Annotation score1
Binding affinityMOAD: Kd=23uM
PDBbind-CN: -logKd/Ki=4.04,Kd=92uM
BindingDB: Kd=92000nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0030246 carbohydrate binding

View graph for
Molecular Function
External links
PDB RCSB:6qlt, PDBe:6qlt, PDBj:6qlt
PDBsum6qlt
PubMed31246331
UniProtP17931|LEG3_HUMAN Galectin-3 (Gene Name=LGALS3)

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