Structure of PDB 3ju9 Chain A Binding Site BS01

Receptor Information
>3ju9 Chain A (length=237) Species: 61861 (Canavalia brasiliensis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ADTIVAVELDTYPNTDIGDPSYPHIGIDIKSVRSKKTAKWNMQNGKVGTA
HIIYNSVGKRLSAVVSYPNGDSATVSYDVDLDNVLPEWVRVGLSASTGLY
KETNTILSWSFTSKLKSNSTHETNALHFMFNQFSKDQKDLILQGDATTGT
EGNLRLTRVSSNGSPQGSSVGRALFYAPVHIWESSAVVASFEATFTFLIK
SPDSHPADGIAFFISNIDSSIPSGSTGRLLGLFPDAN
Ligand information
Ligand IDDBB
InChIInChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1
InChIKeyQWCKQJZIFLGMSD-GSVOUGTGSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCC(C(=O)O)N
OpenEye OEToolkits 1.7.6CC[C@H](C(=O)O)N
CACTVS 3.385CC[CH](N)C(O)=O
CACTVS 3.385CC[C@@H](N)C(O)=O
ACDLabs 12.01O=C(O)C(N)CC
FormulaC4 H9 N O2
NameD-ALPHA-AMINOBUTYRIC ACID
ChEMBLCHEMBL553426
DrugBankDB04454
ZINCZINC000000901329
PDB chain3ju9 Chain A Residue 238 [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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PDB3ju9 Structural analysis of ConBr reveals molecular correlation between the carbohydrate recognition domain and endothelial NO synthase activation.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		S113 A125 V179 H180
Binding residue
(residue number reindexed from 1)		S113 A125 V179 H180
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005537 D-mannose binding
GO:0030246 carbohydrate binding
GO:0046872 metal ion binding
GO:0090729 toxin activity
Biological Process
GO:0035821 modulation of process of another organism

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Molecular Function
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Biological Process
External links
PDB RCSB:3ju9, PDBe:3ju9, PDBj:3ju9
PDBsum3ju9
PubMed21530490
UniProtP55915|CONA_CANBR Concanavalin-Br

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