Structure of PDB 5muc Chain A Binding Site BS01

Receptor Information

>5muc Chain A (length=158) Species: 83333 (Escherichia coli K-12)

FACKTANGTAIPIGGGSANVYVNLAPVVNVGQNLVVDLSTQIFCHNDYPE
TITDYVTLQRGSAYGGVLSNFSGTVKYSGSSYPFPTTSETPRVVYNSRTD
KPWPVALYLTPVSSAGGVAIKAGSLIAVLILRQTNNYNSDDFQFVWNIYA
NNDVVVPT

Ligand information

• Ligand ID: AH2
• InChI: InChI=1S/C6H12O5/c7-1-4-6(10)5(9)3(8)2-11-4/h3-10H,1-2H2/t3-,4-,5-,6-/m1/s1
• InChIKey: MPCAJMNYNOGXPB-KVTDHHQDSA-N
• SMILES:
  CACTVS 3.385: OC[CH]1OC[CH](O)[CH](O)[CH]1O
  OpenEye OEToolkits 2.0.6: C1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
  OpenEye OEToolkits 2.0.6: C1C(C(C(C(O1)CO)O)O)O
  CACTVS 3.385: OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
• Formula: C6 H12 O5
• Name: 1-deoxy-alpha-D-mannopyranose;
  1,5-Anhydromannitol;
  1-deoxy-alpha-D-mannose;
  1-deoxy-D-mannose;
  1-deoxy-mannose
• ChEMBL: CHEMBL3800290
• ZINC: ZINC000005851505
• PDB chain: 5muc Chain A Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5muc KinITC-One Method Supports both Thermodynamic and Kinetic SARs as Exemplified on FimH Antagonists.
• Resolution: 2.6 Å
• Binding residue (original residue number in PDB): F1 I13 N46 D47 D54 Q133 N135 D140
• Binding residue (residue number reindexed from 1): F1 I13 N46 D47 D54 Q133 N135 D140
• Annotation score: 1
• Binding affinity: PDBbind-CN: -logKd/Ki=6.04,Kd=0.913uM

Gene Ontology

Biological Process

• GO:0007155 cell adhesion

Cellular Component

• GO:0009289 pilus

External links

• PDB: RCSB:5muc, PDBe:5muc, PDBj:5muc
• PDBsum: 5muc
• PubMed: 29939458
• UniProt: P08191|FIMH_ECOLI Type 1 fimbrin D-mannose specific adhesin (Gene Name=fimH)