Structure of PDB 3p5i Chain A Binding Site BS01

Receptor Information

>3p5i Chain A (length=128) Species: 9606 (Homo sapiens)

GWKYFKGNFYYFSLIPKTWYSAEQFCVSRNSHLTSVTSESEQEFLYKTAG
GLIYWIGLTKAGMEGDWSWVDDTPFNKVQSARFWIPGEPNNAGNNEHCGN
IKAPSLQAWNDAPCDKTFLFICKRPYVP

Ligand information

• Ligand ID: G6S
• InChI: InChI=1S/C6H12O9S/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H,11,12,13)/t2-,3+,4+,5-,6-/m1/s1
• InChIKey: OKUVUONOJCDUJY-FPRJBGLDSA-N
• SMILES:
  CACTVS 3.370: O[C@@H]1O[C@H](CO[S](O)(=O)=O)[C@H](O)[C@H](O)[C@H]1O
  OpenEye OEToolkits 1.7.0: C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)OS(=O)(=O)O
  ACDLabs 12.01: O=S(=O)(O)OCC1OC(O)C(O)C(O)C1O
  OpenEye OEToolkits 1.7.0: C(C1C(C(C(C(O1)O)O)O)O)OS(=O)(=O)O
  CACTVS 3.370: O[CH]1O[CH](CO[S](O)(=O)=O)[CH](O)[CH](O)[CH]1O
• Formula: C6 H12 O9 S
• Name: 6-O-sulfo-beta-D-galactopyranose;
  D-GALACTOSE-6-SULFATE;
  6-O-sulfo-beta-D-galactose;
  6-O-sulfo-D-galactose;
  6-O-sulfo-galactose
• ZINC: ZINC000013507434
• PDB chain: 3p5i Chain E Residue 2

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3p5i Structural Basis for Langerin Recognition of Diverse Pathogen and Mammalian Glycans through a Single Binding Site.
• Resolution: 1.8 Å
• Binding residue (original residue number in PDB): E285 N287 A289 E293 N307 K313 F315
• Binding residue (residue number reindexed from 1): E88 N90 A92 E96 N110 K116 F118
• Annotation score: 1

External links

• PDB: RCSB:3p5i, PDBe:3p5i, PDBj:3p5i
• PDBsum: 3p5i
• PubMed: 21112338
• UniProt: Q9UJ71|CLC4K_HUMAN C-type lectin domain family 4 member K (Gene Name=CD207)