Structure of PDB 1val Chain B Binding Site BS01

Receptor Information
>1val Chain B (length=237) Species: 3823 (Canavalia ensiformis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ADTIVAVELDTYPNTDIGDPSYPHIGIDIKSVRSKKTAKWNMQNGKVGTA
HIIYNSVDKRLSAVVSYPNADSATVSYDVDLDNVLPEWVRVGLSASTGLY
KETNTILSWSFTSKLKSNSTHETNALHFMFNQFSKDQKDLILQGDATTGT
DGNLELTRVSSNGSPQGSSVGRALFYAPVHIWESSAVVASFEATFTFLIK
SPDSHPADGIAFFISNIDSSIPSGSTGRLLGLFPDAN
Ligand information
Ligand IDPNG
InChIInChI=1S/C12H15NO8/c14-5-8-9(15)10(16)11(17)12(21-8)20-7-3-1-6(2-4-7)13(18)19/h1-4,8-12,14-17H,5H2/t8-,9-,10+,11-,12+/m1/s1
InChIKeyIFBHRQDFSNCLOZ-ZIQFBCGOSA-N
SMILES
SoftwareSMILES
CACTVS 3.341OC[C@H]1O[C@H](Oc2ccc(cc2)[N+]([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O
ACDLabs 10.04[O-][N+](=O)c2ccc(OC1OC(C(O)C(O)C1O)CO)cc2
OpenEye OEToolkits 1.5.0c1cc(ccc1[N+](=O)[O-])O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
OpenEye OEToolkits 1.5.0c1cc(ccc1[N+](=O)[O-])OC2C(C(C(C(O2)CO)O)O)O
CACTVS 3.341OC[CH]1O[CH](Oc2ccc(cc2)[N+]([O-])=O)[CH](O)[CH](O)[CH]1O
FormulaC12 H15 N O8
Name4-nitrophenyl alpha-D-glucopyranoside;
4'-NITROPHENYL-ALPHA-D-GLUCOPYRANOSIDE;
4-nitrophenyl alpha-D-glucoside;
4-nitrophenyl D-glucoside;
4-nitrophenyl glucoside
ChEMBLCHEMBL1235365
DrugBank
ZINCZINC000004282228
PDB chain1val Chain B Residue 240 [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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PDB1val The crystal structure of the complexes of concanavalin A with 4'-nitrophenyl-alpha-D-mannopyranoside and 4'-nitrophenyl-alpha-D-glucopyranoside.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		Y12 G98 L99 Y100 A207 D208 G227 R228
Binding residue
(residue number reindexed from 1)		Y12 G98 L99 Y100 A207 D208 G227 R228
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0030246 carbohydrate binding

View graph for
Molecular Function
External links
PDB RCSB:1val, PDBe:1val, PDBj:1val
PDBsum1val
PubMed8812993
UniProtP02866|CONA_CANEN Concanavalin-A

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