Structure of PDB 3ca1 Chain A Binding Site BS01

Receptor Information

>3ca1 Chain A (length=257) Species: 4202 (Sambucus nigra)

TSFTRNIVGRDGLCVDVRNGYDTDGTPLQLWPCGTQRNQRWTFDSDDTIR
SMGKCMTANGLNNGSNIVIFNCSTAAENAIKWEVPIDGSIINPSSGLVMT
APRAASRTILLLEDNIYAASQGWTVTNNVKPIVASIVGYKEMCLQSNGEN
NGVWMEDCEATSLQQQWALYGDRTIRVNSTRGLCVTTNGYNSKDLIIILK
CQGLPSQRWFFNSDGAIVNPKSRLVMDVRASNVSLREIIIFPATGNPNQQ
WVTQVLP

Ligand information

• Ligand ID: GLA
• InChI: InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6+/m1/s1
• InChIKey: WQZGKKKJIJFFOK-PHYPRBDBSA-N
• SMILES:
  CACTVS 3.341: OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O
  OpenEye OEToolkits 1.5.0: C(C1C(C(C(C(O1)O)O)O)O)O
  OpenEye OEToolkits 1.5.0: C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O
  CACTVS 3.341: OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O
  ACDLabs 10.04: OC1C(O)C(OC(O)C1O)CO
• Formula: C6 H12 O6
• Name: alpha-D-galactopyranose;
  alpha-D-galactose;
  D-galactose;
  galactose;
  ALPHA D-GALACTOSE
• ChEMBL: CHEMBL1233058
• ZINC: ZINC000000901155
• PDB chain: 3ca1 Chain A Residue 267

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3ca1 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 R18 N19 Q29 Q36 N38
• Binding residue (residue number reindexed from 1): D16 R18 N19 Q29 Q36 N38
• Annotation score: 4

Enzymatic activity

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

External links

• PDB: RCSB:3ca1, PDBe:3ca1, PDBj:3ca1
• PDBsum: 3ca1
• PubMed: 18798567
• UniProt: P33183|NIGB_SAMNI Nigrin b