Structure of PDB 1val Chain A Binding Site BS01

Receptor Information

>1val Chain A (length=237) Species: 3823 (Canavalia ensiformis)

ADTIVAVELDTYPNTDIGDPSYPHIGIDIKSVRSKKTAKWNMQNGKVGTA
HIIYNSVDKRLSAVVSYPNADSATVSYDVDLDNVLPEWVRVGLSASTGLY
KETNTILSWSFTSKLKSNSTHETNALHFMFNQFSKDQKDLILQGDATTGT
DGNLELTRVSSNGSPQGSSVGRALFYAPVHIWESSAVVASFEATFTFLIK
SPDSHPADGIAFFISNIDSSIPSGSTGRLLGLFPDAN

Ligand information

• Ligand ID: PNG
• InChI: InChI=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
• InChIKey: IFBHRQDFSNCLOZ-ZIQFBCGOSA-N
• SMILES:
  CACTVS 3.341: OC[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 1.5.0: c1cc(ccc1[N+](=O)[O-])O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
  OpenEye OEToolkits 1.5.0: c1cc(ccc1[N+](=O)[O-])OC2C(C(C(C(O2)CO)O)O)O
  CACTVS 3.341: OC[CH]1O[CH](Oc2ccc(cc2)[N+]([O-])=O)[CH](O)[CH](O)[CH]1O
• Formula: C12 H15 N O8
• Name: 4-nitrophenyl alpha-D-glucopyranoside;
  4'-NITROPHENYL-ALPHA-D-GLUCOPYRANOSIDE;
  4-nitrophenyl alpha-D-glucoside;
  4-nitrophenyl D-glucoside;
  4-nitrophenyl glucoside
• ChEMBL: CHEMBL1235365
• ZINC: ZINC000004282228
• PDB chain: 1val Chain A Residue 240

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1val The crystal structure of the complexes of concanavalin A with 4'-nitrophenyl-alpha-D-mannopyranoside and 4'-nitrophenyl-alpha-D-glucopyranoside.
• Resolution: 3.0 Å
• Binding residue (original residue number in PDB): Y12 L99 Y100 D208 R228
• Binding residue (residue number reindexed from 1): Y12 L99 Y100 D208 R228
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0030246 carbohydrate binding

External links

• PDB: RCSB:1val, PDBe:1val, PDBj:1val
• PDBsum: 1val
• PubMed: 8812993
• UniProt: P02866|CONA_CANEN Concanavalin-A