Structure of PDB 7df5 Chain A Binding Site BS01

Receptor Information
>7df5 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 IDH5O
InChIInChI=1S/C26H27F3N8O6S/c1-41-25-22(37-7-16(32-35-37)12-2-14(27)21(29)15(28)3-12)24(40)19(8-38)43-26(25)44-20-10-42-9-18(23(20)39)36-6-17(33-34-36)13-4-30-11-31-5-13/h2-7,11,18-20,22-26,38-40H,8-10H2,1H3/t18-,19+,20+,22-,23+,24-,25+,26-/m0/s1
InChIKeyXUWUKOCAMCFANQ-COQUQQDQSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CO[C@H]1[C@@H](O[C@H](CO)[C@H](O)[C@@H]1n2cc(nn2)c3cc(F)c(F)c(F)c3)S[C@@H]4COC[C@@H]([C@H]4O)n5cc(nn5)c6cncnc6
OpenEye OEToolkits 2.0.7CO[C@@H]1[C@H]([C@H]([C@H](O[C@H]1S[C@@H]2COC[C@@H]([C@H]2O)n3cc(nn3)c4cncnc4)CO)O)n5cc(nn5)c6cc(c(c(c6)F)F)F
CACTVS 3.385CO[CH]1[CH](O[CH](CO)[CH](O)[CH]1n2cc(nn2)c3cc(F)c(F)c(F)c3)S[CH]4COC[CH]([CH]4O)n5cc(nn5)c6cncnc6
OpenEye OEToolkits 2.0.7COC1C(C(C(OC1SC2COCC(C2O)n3cc(nn3)c4cncnc4)CO)O)n5cc(nn5)c6cc(c(c(c6)F)F)F
FormulaC26 H27 F3 N8 O6 S
Name(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-5-methoxy-6-[(3R,4R,5S)-4-oxidanyl-5-(4-pyrimidin-5-yl-1,2,3-triazol-1-yl)oxan-3-yl]sulfanyl-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxan-3-ol
ChEMBLCHEMBL5091613
DrugBank
ZINC
PDB chain7df5 Chain A Residue 306 [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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PDB7df5 Synthesis, Structure-Activity Relationships, and In Vivo Evaluation of Novel Tetrahydropyran-Based Thiodisaccharide Mimics as Galectin-3 Inhibitors.
Resolution1.08 Å
Binding residue
(original residue number in PDB)		R144 I145 A146 H158 R162 E165 W181 E184 R186 S237 G238
Binding residue
(residue number reindexed from 1)		R32 I33 A34 H46 R50 E53 W69 E72 R74 S125 G126
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0030246 carbohydrate binding

View graph for
Molecular Function
External links
PDB RCSB:7df5, PDBe:7df5, PDBj:7df5
PDBsum7df5
PubMed33988358
UniProtP17931|LEG3_HUMAN Galectin-3 (Gene Name=LGALS3)

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