Structure of PDB 5h9s Chain B Binding Site BS01

Receptor Information
>5h9s Chain B (length=133) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VPHKSSLPEGIRPGTVLRIRGLVPPNASRFHVNLLCGEEQGSDAALHFNP
RLDTSEVVFNSKEQGSWGREERGPGVPFQRGQPFEVLIIASDDGFKAVVG
DAQYHHFRHRLPLARVRLVEVGGDVQLDSVRIF
Ligand information
Ligand IDTGZ
InChIInChI=1S/C20H26FN3O9S/c21-9-3-1-2-8(4-9)10-5-24(23-22-10)13-14(27)11(6-25)32-19(16(13)29)34-20-18(31)17(30)15(28)12(7-26)33-20/h1-5,11-20,25-31H,6-7H2/t11-,12-,13+,14+,15+,16-,17+,18-,19+,20+/m1/s1
InChIKeyPZQVUALSHLQTOK-UYIOFKAJSA-N
SMILES
SoftwareSMILES
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](O)[C@H]1O
OpenEye OEToolkits 2.0.4c1cc(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)O)O)CO)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](O)[CH]1O
OpenEye OEToolkits 2.0.4c1cc(cc(c1)F)c2cn(nn2)C3C(C(OC(C3O)SC4C(C(C(C(O4)CO)O)O)O)CO)O
FormulaC20 H26 F N3 O9 S
Name(2~{S},3~{R},4~{S},5~{R},6~{R})-2-[(2~{S},3~{R},4~{S},5~{R},6~{R})-4-[4-(3-fluorophenyl)-1,2,3-triazol-1-yl]-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol
ChEMBL
DrugBank
ZINCZINC000584905765
PDB chain5h9s Chain B Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5h9s Dual thio-digalactoside-binding modes of human galectins as the structural basis for the design of potent and selective inhibitors
Resolution1.821 Å
Binding residue
(original residue number in PDB)		H49 R53 N62 W69 E72 R74
Binding residue
(residue number reindexed from 1)		H47 R51 N60 W67 E70 R72
Annotation score1
Binding affinityMOAD: Kd=87uM
PDBbind-CN: -logKd/Ki=4.06,Kd=87uM
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:5h9s, PDBe:5h9s, PDBj:5h9s
PDBsum5h9s
PubMed27416897
UniProtP47929|LEG7_HUMAN Galectin-7 (Gene Name=LGALS7)

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