Structure of PDB 4wre Chain A Binding Site BS03

Receptor Information

>4wre Chain A (length=136) Species: 10116 (Rattus norvegicus)

QTELYEIKHQILQTMGVLSLQGSMLSVGDKVFSTNGQSVNFDTIKEMCTR
AGGNIAVPRTPEENEAIASIAKKYNNYVYLGMIDDFHYLDGASVSYTNWY
PGEPNGQGKEDCVEMYTDGTWNDRGCLQYRLAVCEF

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: 4wre Chain A Residue 403

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4wre Differential ligand binding specificities of the pulmonary collectins are determined by the conformational freedom of a surface loop
• Resolution: 1.751 Å
• Binding residue (original residue number in PDB): E195 N197 E202 N214 R216
• Binding residue (residue number reindexed from 1): E103 N105 E110 N122 R124
• Annotation score: 4

External links

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