Structure of PDB 4wux Chain A Binding Site BS02

Receptor Information

>4wux Chain A (length=142) Species: 10116 (Rattus norvegicus)

LQTELYEIKHQILQTMGVLSLQGSMLSVGDKVFSTNGQSVNFDTIKEMCT
RAGGNIAVPRTPEENEAIASIAKKYNNYVYLGMIDDQTEGDFHYLDGASV
SYTNWYPGEPRGQGKEDCVEMYTDGTWNDRGCLQYRLAVCEF

Ligand information

• Ligand ID: MAN
• InChI: InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6+/m1/s1
• InChIKey: WQZGKKKJIJFFOK-PQMKYFCFSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: C(C1C(C(C(C(O1)O)O)O)O)O
  CACTVS 3.341: OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O
  CACTVS 3.341: OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O
  OpenEye OEToolkits 1.5.0: C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)O)O)O)O
  ACDLabs 10.04: OC1C(O)C(OC(O)C1O)CO
• Formula: C6 H12 O6
• Name: alpha-D-mannopyranose;
  alpha-D-mannose;
  D-mannose;
  mannose
• ChEMBL: CHEMBL365590
• ZINC: ZINC000003860903
• PDB chain: 4wux Chain A Residue 302

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4wux Differential ligand binding specificities of the pulmonary collectins are determined by the conformational freedom of a surface loop
• Resolution: 1.9 Å
• Binding residue (original residue number in PDB): N141 I142 V144 G168 Y180 L181 D182 E227
• Binding residue (residue number reindexed from 1): N55 I56 V58 G82 Y94 L95 D96 E141
• Annotation score: 4

External links

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