Structure of PDB 3cah Chain A Binding Site BS01

Receptor Information

>3cah Chain A (length=257) Species: 4202 (Sambucus nigra)

TSFTRNIVGRDGLCVDVRNGYDTDGTPLQLWPCGTQRNQRWTFDSDDTIR
SMGKCMTANGLNNGSNIVIFNCSTAAENAIKWEVPIDGSIINPSSGLVMT
APRAASRTILLLEDNIYAASQGWTVTNNVKPIVASIVGYKEMCLQSNGEN
NGVWMEDCEATSLQQQWALYGDRTIRVNSTRGLCVTTNGYNSKDLIIILK
CQGLPSQRWFFNSDGAIVNPKSRLVMDVRASNVSLREIIIFPATGNPNQQ
WVTQVLP

Ligand information

• Ligand ID: FCA
• InChI: InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6+/m1/s1
• InChIKey: SHZGCJCMOBCMKK-PHYPRBDBSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: C[C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O)O)O)O
  ACDLabs 10.04: OC1C(O)C(OC(O)C1O)C
  CACTVS 3.341: C[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O
  OpenEye OEToolkits 1.5.0: CC1C(C(C(C(O1)O)O)O)O
  CACTVS 3.341: C[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O
• Formula: C6 H12 O5
• Name: alpha-D-fucopyranose;
  alpha-D-fucose;
  6-deoxy-alpha-D-galactopyranose;
  D-fucose;
  fucose
• ChEMBL: CHEMBL609880
• DrugBank: DB03485
• ZINC: ZINC000001532815
• PDB chain: 3cah Chain A Residue 267

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3cah Structural basis for sugar recognition, including the Tn carcinoma antigen, by the lectin SNA-II from Sambucus nigra
• Resolution: 1.55 Å
• Binding residue (original residue number in PDB): D16 N19 Q29 W31 Q36 N38
• Binding residue (residue number reindexed from 1): D16 N19 Q29 W31 Q36 N38
• Annotation score: 4

Enzymatic activity

• Enzyme Commision number: 3.2.2.22: rRNA N-glycosylase.

External links

• PDB: RCSB:3cah, PDBe:3cah, PDBj:3cah
• PDBsum: 3cah
• PubMed: 18798567
• UniProt: P33183|NIGB_SAMNI Nigrin b