Structure of PDB 4n36 Chain D Binding Site BS01

Receptor Information

>4n36 Chain D (length=128) Species: 9606 (Homo sapiens)

QGWKYFKGNFYYFSLIPKTWYSAEQFCVSRNSHLTSVTSESEQEFLYKTA
GGLIYWIGLTKAGMEGDWSWVDDTPFNKVQSARFWIPGEPNDAGNNEHCG
NIKAPSLQAWNDAPCDITFLFICKRPYV

Ligand information

• Ligand ID: 2F8
• InChI: InChI=1S/C9H17NO6/c1-4(12)10-6-8(14)7(13)5(3-11)16-9(6)15-2/h5-9,11,13-14H,3H2,1-2H3,(H,10,12)/t5-,6-,7-,8-,9+/m1/s1
• InChIKey: ZEVOCXOZYFLVKN-OKNNCHMLSA-N
• SMILES:
  CACTVS 3.385: CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1NC(C)=O
  CACTVS 3.385: CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O
  ACDLabs 12.01: O=C(NC1C(O)C(O)C(OC1OC)CO)C
  OpenEye OEToolkits 1.7.6: CC(=O)NC1C(C(C(OC1OC)CO)O)O
  OpenEye OEToolkits 1.7.6: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OC)CO)O)O
• Formula: C9 H17 N O6
• Name: methyl 2-acetamido-2-deoxy-alpha-D-glucopyranoside;
  methyl 2-(acetylamino)-2-deoxy-alpha-D-glucopyranoside;
  methyl 2-acetamido-2-deoxy-alpha-D-glucoside;
  methyl 2-acetamido-2-deoxy-D-glucoside;
  methyl 2-acetamido-2-deoxy-glucoside
• ZINC: ZINC000005167367
• PDB chain: 4n36 Chain D Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4n36 Common polymorphisms in human langerin change specificity for glycan ligands.
• Resolution: 1.85 Å
• Binding residue (original residue number in PDB): E285 N287 E293 N307
• Binding residue (residue number reindexed from 1): E89 N91 E97 N111
• Annotation score: 1

External links

• PDB: RCSB:4n36, PDBe:4n36, PDBj:4n36
• PDBsum: 4n36
• PubMed: 24217250
• UniProt: Q9UJ71|CLC4K_HUMAN C-type lectin domain family 4 member K (Gene Name=CD207)