Structure of PDB 5h9q Chain B Binding Site BS01

Receptor Information
>5h9q Chain B (length=132) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PHKSSLPEGIRPGTVLRIRGLVPPNASRFHVNLLCGEEQGSDAALHFNPR
LDTSEVVFNSKEQGSWGREERGPGVPFQRGQPFEVLIIASDDGFKAVVGD
AQYHHFRHRLPLARVRLVEVGGDVQLDSVRIF
Ligand information
Ligand IDTD2
InChIInChI=1S/C28H30F2N6O8S/c29-15-5-1-3-13(7-15)17-9-35(33-31-17)21-23(39)19(11-37)43-27(25(21)41)45-28-26(42)22(24(40)20(12-38)44-28)36-10-18(32-34-36)14-4-2-6-16(30)8-14/h1-10,19-28,37-42H,11-12H2/t19-,20-,21+,22+,23+,24+,25-,26-,27+,28+/m1/s1
InChIKeyYGIDGBAHDZEYMT-MQFIMZJJSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1cc(cc(c1)F)c2cn(nn2)[C@H]3[C@H]([C@H](O[C@H]([C@@H]3O)S[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)n5cc(nn5)c6cccc(c6)F)O)CO)O
CACTVS 3.385OC[C@H]1O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n3cc(nn3)c4cccc(F)c4)[C@H](O)[C@H]([C@H]1O)n5cc(nn5)c6cccc(F)c6
ACDLabs 12.01C3(C(C(n1cc(nn1)c2cc(ccc2)F)C(O)C(CO)O3)O)SC4C(C(C(C(O4)CO)O)n6cc(c5cc(F)ccc5)nn6)O
CACTVS 3.385OC[CH]1O[CH](S[CH]2O[CH](CO)[CH](O)[CH]([CH]2O)n3cc(nn3)c4cccc(F)c4)[CH](O)[CH]([CH]1O)n5cc(nn5)c6cccc(F)c6
OpenEye OEToolkits 1.9.2c1cc(cc(c1)F)c2cn(nn2)C3C(C(OC(C3O)SC4C(C(C(C(O4)CO)O)n5cc(nn5)c6cccc(c6)F)O)CO)O
FormulaC28 H30 F2 N6 O8 S
Name3-deoxy-3-[4-(3-fluorophenyl)-1H-1,2,3-triazol-1-yl]-beta-D-galactopyranosyl 3-deoxy-3-[4-(3-fluorophenyl)-1H-1,2,3-triazol-1-yl]-1-thio-beta-D-galactopyranoside
ChEMBLCHEMBL4297442
DrugBankDB12895
ZINCZINC000208938373
PDB chain5h9q Chain B Residue 201 [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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PDB5h9q Dual thio-digalactoside-binding modes of human galectins as the structural basis for the design of potent and selective inhibitors
Resolution1.931 Å
Binding residue
(original residue number in PDB)		H33 H49 R53 N62 W69 E72 R74
Binding residue
(residue number reindexed from 1)		H30 H46 R50 N59 W66 E69 R71
Annotation score1
Binding affinityMOAD: Kd=38uM
PDBbind-CN: -logKd/Ki=4.42,Kd=38.0uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0030246 carbohydrate binding
Biological Process
GO:0006915 apoptotic process
GO:0007157 heterophilic cell-cell adhesion via plasma membrane cell adhesion molecules
Cellular Component
GO:0005576 extracellular region
GO:0005615 extracellular space
GO:0005634 nucleus
GO:0005737 cytoplasm
GO:0070062 extracellular exosome

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5h9q, PDBe:5h9q, PDBj:5h9q
PDBsum5h9q
PubMed27416897
UniProtP47929|LEG7_HUMAN Galectin-7 (Gene Name=LGALS7)

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