Structure of PDB 3sh3 Chain A Binding Site BS04

Receptor Information
>3sh3 Chain A (length=232) Species: 763456 (Macropsychanthus wilsonii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ADTIVAVELDSYPNTDIGDPNYPHIGIDIKSIRSKSTARWNMQTGKVGTV
HISYNSVAKRLSAVVSYSGSSSTTVSYDVDLNNVLPEWVRVGLSATTGLY
KETNTILSWSFTSKLKTENSLHFSFHKFSQNPKDLILQGDAFTDSDGNLE
LTKVSNSGDPQGNSVGRALFYAPVHIWEKSAVVASFDATFTFLIKSPDRE
PADGITFFIANTDTSIPSGSGGRLLGLFPDAN
Ligand information
Ligand IDA3B
InChIInChI=1S/C4H7NO2/c1-2-3(5)4(6)7/h2-3H,1,5H2,(H,6,7)/t3-/m1/s1
InChIKeyRQVLGLPAZTUBKX-GSVOUGTGSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C=CC(C(=O)[O-])[NH3+]
ACDLabs 10.04[O-]C(=O)C(\C=C)[NH3+]
CACTVS 3.341[NH3+][C@H](C=C)C([O-])=O
OpenEye OEToolkits 1.5.0C=C[C@H](C(=O)[O-])[NH3+]
CACTVS 3.341[NH3+][CH](C=C)C([O-])=O
FormulaC4 H7 N O2
NameD-VINYLGLYCINE;
2-AMMONIOBUT-3-ENOATE;
2-AMINO-3-BUTENOATE
ChEMBL
DrugBankDB01804
ZINCZINC000002516281
PDB chain3sh3 Chain A Residue 241 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3sh3 Crystal structure of a pro-inflammatory lectin from the seeds of Dioclea wilsonii Standl.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		S113 N124 S125 V179 H180
Binding residue
(residue number reindexed from 1)		S113 N119 S120 V174 H175
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005509 calcium ion binding
GO:0005536 D-glucose binding
GO:0005537 D-mannose binding
GO:0030145 manganese ion binding
GO:0030246 carbohydrate binding
GO:0046872 metal ion binding
Cellular Component
GO:0005773 vacuole
GO:0033095 aleurone grain

View graph for
Molecular Function
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Cellular Component
External links
PDB RCSB:3sh3, PDBe:3sh3, PDBj:3sh3
PDBsum3sh3
PubMed21924319
UniProtP86624|LECA_MACWI Lectin alpha chain

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