Structure of PDB 6qlu Chain A Binding Site BS01

Receptor Information
>6qlu 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 IDJ62
InChIInChI=1S/C22H24FN3O4S/c1-12-3-6-15(7-4-12)31-22-21(29)19(20(28)18(11-27)30-22)26-10-17(24-25-26)14-5-8-16(23)13(2)9-14/h3-10,18-22,27-29H,11H2,1-2H3/t18-,19+,20+,21-,22+/m1/s1
InChIKeyYMMGKBVLXHTWGR-CTWRKMMKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1ccc(cc1)SC2C(C(C(C(O2)CO)O)n3cc(nn3)c4ccc(c(c4)C)F)O
CACTVS 3.385Cc1ccc(S[CH]2O[CH](CO)[CH](O)[CH]([CH]2O)n3cc(nn3)c4ccc(F)c(C)c4)cc1
OpenEye OEToolkits 2.0.6Cc1ccc(cc1)S[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)n3cc(nn3)c4ccc(c(c4)C)F)O
CACTVS 3.385Cc1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n3cc(nn3)c4ccc(F)c(C)c4)cc1
FormulaC22 H24 F N3 O4 S
Name(2~{R},3~{R},4~{S},5~{R},6~{S})-4-[4-(4-fluoranyl-3-methyl-phenyl)-1,2,3-triazol-1-yl]-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-oxane-3,5-diol
ChEMBLCHEMBL4072396
DrugBank
ZINC
PDB chain6qlu 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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PDB6qlu Structure and Energetics of Ligand-Fluorine Interactions with Galectin-3 Backbone and Side-Chain Amides: Insight into Solvation Effects and Multipolar Interactions.
Resolution1.1 Å
Binding residue
(original residue number in PDB)		R144 I145 A146 H158 N160 R162 W181 E184 S237 G238
Binding residue
(residue number reindexed from 1)		R32 I33 A34 H46 N48 R50 W69 E72 S125 G126
Annotation score1
Binding affinityMOAD: Kd=5.2uM
PDBbind-CN: -logKd/Ki=4.64,Kd=23uM
BindingDB: Kd=23000nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0030246 carbohydrate binding

View graph for
Molecular Function
External links
PDB RCSB:6qlu, PDBe:6qlu, PDBj:6qlu
PDBsum6qlu
PubMed31246331
UniProtP17931|LEG3_HUMAN Galectin-3 (Gene Name=LGALS3)

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