Structure of PDB 3aya Chain A Binding Site BS01

Receptor Information
>3aya Chain A (length=135) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPRFNE
NNRRVIVCNTKLDNNWGREERQSVFPFESGKPFKIQVLVEPDHFKVAVND
AHLLQYNHRVKKLNEISKLGISGDIDLTSASYTMI
Ligand information
Ligand IDGAL
InChIInChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6-/m1/s1
InChIKeyWQZGKKKJIJFFOK-FPRJBGLDSA-N
SMILES
SoftwareSMILES
CACTVS 3.370OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O
OpenEye OEToolkits 1.7.2C(C1C(C(C(C(O1)O)O)O)O)O
CACTVS 3.370OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O
ACDLabs 12.01OC1C(O)C(OC(O)C1O)CO
OpenEye OEToolkits 1.7.2C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O
FormulaC6 H12 O6
Namebeta-D-galactopyranose;
beta-D-galactose;
D-galactose;
galactose
ChEMBLCHEMBL300520
DrugBank
ZINCZINC000002597049
PDB chain3aya Chain C Residue 2 [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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PDB3aya Structural basis for distinct binding properties of the human galectins to thomsen-friedenreich antigen
Resolution2.0 Å
Binding residue
(original residue number in PDB)		H158 R162 W181 E184
Binding residue
(residue number reindexed from 1)		H43 R47 W66 E69
Annotation score4
Binding affinityPDBbind-CN: -logKd/Ki=4.33,Kd=47uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0030246 carbohydrate binding

View graph for
Molecular Function
External links
PDB RCSB:3aya, PDBe:3aya, PDBj:3aya
PDBsum3aya
PubMed21949831
UniProtP17931|LEG3_HUMAN Galectin-3 (Gene Name=LGALS3)

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