Structure of PDB 6qlr Chain A Binding Site BS01

Receptor Information
>6qlr 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 IDJ4N
InChIInChI=1S/C21H21F2N3O4S/c1-11-2-4-15(5-3-11)31-21-20(29)18(19(28)17(10-27)30-21)26-9-16(24-25-26)12-6-13(22)8-14(23)7-12/h2-9,17-21,27-29H,10H2,1H3/t17-,18+,19+,20-,21+/m1/s1
InChIKeyQACLTXLGBFUVST-IFLJBQAJSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n3cc(nn3)c4cc(F)cc(F)c4)cc1
OpenEye OEToolkits 2.0.7Cc1ccc(cc1)SC2C(C(C(C(O2)CO)O)n3cc(nn3)c4cc(cc(c4)F)F)O
OpenEye OEToolkits 2.0.7Cc1ccc(cc1)S[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)n3cc(nn3)c4cc(cc(c4)F)F)O
CACTVS 3.385Cc1ccc(S[CH]2O[CH](CO)[CH](O)[CH]([CH]2O)n3cc(nn3)c4cc(F)cc(F)c4)cc1
FormulaC21 H21 F2 N3 O4 S
Name(2~{R},3~{R},4~{S},5~{R},6~{S})-4-[4-[3,5-bis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-oxane-3,5-diol
ChEMBLCHEMBL4068730
DrugBank
ZINC
PDB chain6qlr Chain A Residue 301 [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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PDB6qlr Structure and Energetics of Ligand-Fluorine Interactions with Galectin-3 Backbone and Side-Chain Amides: Insight into Solvation Effects and Multipolar Interactions.
Resolution0.97 Å
Binding residue
(original residue number in PDB)		R144 I145 A146 H158 R162 W181 E184 S237
Binding residue
(residue number reindexed from 1)		R32 I33 A34 H46 R50 W69 E72 S125
Annotation score1
Binding affinityMOAD: Kd=8.8uM
PDBbind-CN: -logKd/Ki=4.82,Kd=15uM
BindingDB: Kd=15000nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0030246 carbohydrate binding

View graph for
Molecular Function
External links
PDB RCSB:6qlr, PDBe:6qlr, PDBj:6qlr
PDBsum6qlr
PubMed31246331
UniProtP17931|LEG3_HUMAN Galectin-3 (Gene Name=LGALS3)

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