Structure of PDB 6qlq Chain B Binding Site BS01

Receptor Information
>6qlq Chain B (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 IDJ4E
InChIInChI=1S/C21H22FN3O4S/c1-12-2-8-15(9-3-12)30-21-20(28)18(19(27)17(11-26)29-21)25-10-16(23-24-25)13-4-6-14(22)7-5-13/h2-10,17-21,26-28H,11H2,1H3/t17-,18+,19+,20-,21+/m1/s1
InChIKeyLEJGTTBPRKJROI-IFLJBQAJSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n3cc(nn3)c4ccc(F)cc4)cc1
OpenEye OEToolkits 2.0.7Cc1ccc(cc1)SC2C(C(C(C(O2)CO)O)n3cc(nn3)c4ccc(cc4)F)O
CACTVS 3.385Cc1ccc(S[CH]2O[CH](CO)[CH](O)[CH]([CH]2O)n3cc(nn3)c4ccc(F)cc4)cc1
OpenEye OEToolkits 2.0.7Cc1ccc(cc1)S[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)n3cc(nn3)c4ccc(cc4)F)O
FormulaC21 H22 F N3 O4 S
Name(2~{R},3~{R},4~{S},5~{R},6~{S})-4-[4-(4-fluorophenyl)-1,2,3-triazol-1-yl]-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-oxane-3,5-diol
ChEMBLCHEMBL4101888
DrugBank
ZINC
PDB chain6qlq Chain B 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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PDB6qlq Structure and Energetics of Ligand-Fluorine Interactions with Galectin-3 Backbone and Side-Chain Amides: Insight into Solvation Effects and Multipolar Interactions.
Resolution1.079 Å
Binding residue
(original residue number in PDB)		R144 A146 H158 N160 R162 N174 W181 E184 S237 G238
Binding residue
(residue number reindexed from 1)		R32 A34 H46 N48 R50 N62 W69 E72 S125 G126
Annotation score1
Binding affinityMOAD: Kd=31uM
PDBbind-CN: -logKd/Ki=4.51,Kd=31uM
BindingDB: Kd=31000nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0030246 carbohydrate binding

View graph for
Molecular Function
External links
PDB RCSB:6qlq, PDBe:6qlq, PDBj:6qlq
PDBsum6qlq
PubMed31246331
UniProtP17931|LEG3_HUMAN Galectin-3 (Gene Name=LGALS3)

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