Structure of PDB 4wuw Chain A Binding Site BS01

Receptor Information

>4wuw Chain A (length=144) Species: 10116 (Rattus norvegicus)

EELQTELYEIKHQILQTMGVLSLQGSMLSVGDKVFSTNGQSVNFDTIKEM
CTRAGGNIAVPRTPEENEAIASIAKKYNNYVYLGMIDDQTEGDFHYLDGA
SVSYTNWYPGEPRGQGKEDCVEMYTDGTWNDRGCLQYRLAVCEF

Ligand information

• Ligand ID: INS
• InChI: InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6-
• InChIKey: CDAISMWEOUEBRE-GPIVLXJGSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: C1(C(C(C(C(C1O)O)O)O)O)O
  ACDLabs 10.04: OC1C(O)C(O)C(O)C(O)C1O
  CACTVS 3.341: O[CH]1[CH](O)[CH](O)[CH](O)[CH](O)[CH]1O
  CACTVS 3.341: O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O
• Formula: C6 H12 O6
• Name: 1,2,3,4,5,6-HEXAHYDROXY-CYCLOHEXANE;
  MYO-INOSITOL
• ChEMBL: CHEMBL1222251
• DrugBank: DB13178
• ZINC: ZINC000100018867
• PDB chain: 4wuw Chain A Residue 501

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4wuw Differential ligand binding specificities of the pulmonary collectins are determined by the conformational freedom of a surface loop
• Resolution: 2.398 Å
• Binding residue (original residue number in PDB): E195 E202 N214 D215
• Binding residue (residue number reindexed from 1): E111 E118 N130 D131
• Annotation score: 4

External links

• PDB: RCSB:4wuw, PDBe:4wuw, PDBj:4wuw
• PDBsum: 4wuw
• PubMed: 28719181
• UniProt: P08427|SFTPA_RAT Pulmonary surfactant-associated protein A (Gene Name=Sftpa1)