Structure of PDB 4n37 Chain B Binding Site BS01

Receptor Information

>4n37 Chain B (length=128) Species: 9606 (Homo sapiens)

GWKYFKGNFYYFSLIPKTWYSAEQFCVSRNSHLTSVTSESEQEFLYKTAG
GLIYWIGLTKAGMEGDWSWVDDTPFNKVQSARFWIPGEPNDAGNNEHCGN
IKAPSLQAWNDAPCDITFLFICKRPYVP

Ligand information

• Ligand ID: MMA
• InChI: InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4-,5+,6+,7+/m1/s1
• InChIKey: HOVAGTYPODGVJG-VEIUFWFVSA-N
• SMILES:
  CACTVS 3.341: CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
  ACDLabs 10.04: OC1C(O)C(O)C(OC1OC)CO
  OpenEye OEToolkits 1.5.0: CO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
  CACTVS 3.341: CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O
  OpenEye OEToolkits 1.5.0: COC1C(C(C(C(O1)CO)O)O)O
• Formula: C7 H14 O6
• Name: methyl alpha-D-mannopyranoside;
  O1-METHYL-MANNOSE;
  methyl alpha-D-mannoside;
  methyl D-mannoside;
  methyl mannoside
• ChEMBL: CHEMBL195368
• DrugBank: DB01979
• ZINC: ZINC000004261920
• PDB chain: 4n37 Chain B Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4n37 Common polymorphisms in human langerin change specificity for glycan ligands.
• Resolution: 2.0 Å
• Binding residue (original residue number in PDB): E285 N287 E293 K299 N307
• Binding residue (residue number reindexed from 1): E88 N90 E96 K102 N110
• Annotation score: 4

External links

• PDB: RCSB:4n37, PDBe:4n37, PDBj:4n37
• PDBsum: 4n37
• PubMed: 24217250
• UniProt: Q9UJ71|CLC4K_HUMAN C-type lectin domain family 4 member K (Gene Name=CD207)