Structure of PDB 3ll2 Chain A Binding Site BS01

Receptor Information

>3ll2 Chain A (length=123) Species: 373036 (Griffithsia sp. Q66D336)

SSTHRKFGGSGGSPFSGSGLSSIAVRSGSYLDAIIIDGVHHGGSGGNLSP
TFTFGSGEYISNMTIRSGDYIDNISFETNMGRRFGPYGGSGGSANTLSNV
KVIQINGSAGDYLDSLDIYYEQY

Ligand information

• Ligand ID: MAN
• 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-PQMKYFCFSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: C(C1C(C(C(C(O1)O)O)O)O)O
  CACTVS 3.341: OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O
  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([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)O)O)O)O
  ACDLabs 10.04: OC1C(O)C(OC(O)C1O)CO
• Formula: C6 H12 O6
• Name: alpha-D-mannopyranose;
  alpha-D-mannose;
  D-mannose;
  mannose
• ChEMBL: CHEMBL365590
• ZINC: ZINC000003860903
• PDB chain: 3ll2 Chain B Residue 4

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3ll2 Monomerization of viral entry inhibitor griffithsin elucidates the relationship between multivalent binding to carbohydrates and anti-HIV activity.
• Resolution: 0.97 Å
• Binding residue (original residue number in PDB): G66 D67 Y68 D70 G90
• Binding residue (residue number reindexed from 1): G68 D69 Y70 D72 G92
• Annotation score: 4

External links

• PDB: RCSB:3ll2, PDBe:3ll2, PDBj:3ll2
• PDBsum: 3ll2
• PubMed: 20826337
• UniProt: P84801|GRFIN_GRISQ Griffithsin