Structure of PDB 6qlp Chain A Binding Site BS01

Receptor Information
>6qlp 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 IDJ3Q
InChIInChI=1S/C21H20F3N3O4S/c1-10-2-4-12(5-3-10)32-21-20(30)18(19(29)16(9-28)31-21)27-8-15(25-26-27)11-6-13(22)17(24)14(23)7-11/h2-8,16,18-21,28-30H,9H2,1H3/t16-,18+,19+,20-,21+/m1/s1
InChIKeyQNVXTRRKWGDVAN-RQSWOZRGSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1ccc(cc1)SC2C(C(C(C(O2)CO)O)n3cc(nn3)c4cc(c(c(c4)F)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(c(c(c4)F)F)F)O
CACTVS 3.385Cc1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n3cc(nn3)c4cc(F)c(F)c(F)c4)cc1
CACTVS 3.385Cc1ccc(S[CH]2O[CH](CO)[CH](O)[CH]([CH]2O)n3cc(nn3)c4cc(F)c(F)c(F)c4)cc1
FormulaC21 H20 F3 N3 O4 S
Name(2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol
ChEMBLCHEMBL4096039
DrugBank
ZINC
PDB chain6qlp 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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PDB6qlp Structure and Energetics of Ligand-Fluorine Interactions with Galectin-3 Backbone and Side-Chain Amides: Insight into Solvation Effects and Multipolar Interactions.
Resolution1.081 Å
Binding residue
(original residue number in PDB)		R144 I145 A146 H158 R162 N174 W181 E184 S237 G238
Binding residue
(residue number reindexed from 1)		R32 I33 A34 H46 R50 N62 W69 E72 S125 G126
Annotation score1
Binding affinityMOAD: Kd=22uM
PDBbind-CN: -logKd/Ki=5.28,Kd=5.2uM
BindingDB: Kd=5200nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0030246 carbohydrate binding

View graph for
Molecular Function
External links
PDB RCSB:6qlp, PDBe:6qlp, PDBj:6qlp
PDBsum6qlp
PubMed31246331
UniProtP17931|LEG3_HUMAN Galectin-3 (Gene Name=LGALS3)

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