Structure of PDB 4x0z Chain C Binding Site BS01

Receptor Information

>4x0z Chain C (length=256) Species: 804310 (JC polyomavirus type 3)

EVLEVKTGVDSITEVECFLTPEMGDPDEHLRGFSKSISISDTFESDSPNK
DMLPCYSVARIPLPNLILMWEAVTLKTEVIGVTTLMNVHSNGQATHDNGA
AKPVQGTSFHFFSVGGEALELQGVVFNYRTTYPDGTIFPKNATVQSQVMN
TEHKAYLDKNKAYPVECWVPDPTRNENTRYFGTLTGGENVPPVLHITNTA
TTVLLDEFGVGPLCKGDNLYLSAVDVCGMFTNRSGSQQWRGLSRYFKVQL
RKRRVK

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: 4x0z Chain G Residue 3

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4x0z The Greater Affinity of JC Polyomavirus Capsid for alpha 2,6-Linked Lactoseries Tetrasaccharide c than for Other Sialylated Glycans Is a Major Determinant of Infectivity.
• Resolution: 1.85 Å
• Binding residue (original residue number in PDB): I61 S62
• Binding residue (residue number reindexed from 1): I37 S38
• Annotation score: 4
• Binding affinity: PDBbind-CN: -logKd/Ki=3.15,Kd=0.7mM

Gene Ontology

Molecular Function

• GO:0005198 structural molecule activity

Cellular Component

• GO:0019028 viral capsid

External links

• PDB: RCSB:4x0z, PDBe:4x0z, PDBj:4x0z
• PDBsum: 4x0z
• PubMed: 25855729
• UniProt: P90498