Structure of PDB 3bwr Chain A Binding Site BS01

Receptor Information

>3bwr Chain A (length=267)

GIEVLGVKTGVDSFTEVECFLNPQMGNPDEHQKGLSKSLAAEKQFTDDSP
DKEQLPCYSVARIPLPNINEDLTCGNILMWEAVTVKTEVIGVTAMLNLHS
GTQKTHENGAGKPIQGSNFHFFAVGGEPLELQGVLANYRTKYPAQTVTPK
NATVDSQQMNTDHKAVLDKDNAYPVECWVPDPSKNENTRYFGTYTGGENV
PPVLHITNTATTVLLDEQGVGPLCKADSLYVSAVDICGLFTNTSGTQQWK
GLPRYFKITLRKRSVKN

Ligand information

• Ligand ID: GAL
• 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-FPRJBGLDSA-N
• SMILES:
  CACTVS 3.370: OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O
  OpenEye OEToolkits 1.7.2: C(C1C(C(C(C(O1)O)O)O)O)O
  CACTVS 3.370: OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O
  ACDLabs 12.01: OC1C(O)C(OC(O)C1O)CO
  OpenEye OEToolkits 1.7.2: C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O
• Formula: C6 H12 O6
• Name: beta-D-galactopyranose;
  beta-D-galactose;
  D-galactose;
  galactose
• ChEMBL: CHEMBL300520
• ZINC: ZINC000002597049
• PDB chain: 3bwr Chain F Residue 4

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3bwr Structural basis of GM1 ganglioside recognition by simian virus 40.
• Resolution: 2.25 Å
• Binding residue (original residue number in PDB): S68 L69 Q84 T276
• Binding residue (residue number reindexed from 1): S38 L39 Q54 T246
• Annotation score: 4

Gene Ontology

Molecular Function

• GO:0005198 structural molecule activity

Cellular Component

• GO:0019028 viral capsid

External links

• PDB: RCSB:3bwr, PDBe:3bwr, PDBj:3bwr
• PDBsum: 3bwr
• PubMed: 18353982
• UniProt: P03087|VP1_SV40 Major capsid protein VP1