Structure of PDB 5mts Chain A Binding Site BS01

Receptor Information

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

FACKTANGTAIPIGGGSANVYVNLAPVVNVGQNLVVDLSTQIFCHNDYPE
TITDYVTLQRGSAYGGVLSNFSGTVKYSGSSYPFPTTSETPRVVYNSRTD
KPWPVALYLTPVSSAGGVAIKAGSLIAVLILRQTNNYNSDDFQFVWNIYA
NNDVVVPT

Ligand information

• Ligand ID: XKA
• InChI: InChI=1S/C18H19N5O6S2/c1-7-15(31-17(22-7)8-4-19-2-3-20-8)12(26)10-5-21-18(30-10)23-16-14(28)13(27)11(25)9(6-24)29-16/h2-5,9,11,13-14,16,24-25,27-28H,6H2,1H3,(H,21,23)/t9-,11-,13+,14+,16+/m1/s1
• InChIKey: FESQRGIJCSQMRT-UFMGXSJKSA-N
• SMILES:
  OpenEye OEToolkits 2.0.6: Cc1c(sc(n1)c2cnccn2)C(=O)c3cnc(s3)N[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
  OpenEye OEToolkits 2.0.6: Cc1c(sc(n1)c2cnccn2)C(=O)c3cnc(s3)NC4C(C(C(C(O4)CO)O)O)O
  CACTVS 3.385: Cc1nc(sc1C(=O)c2sc(N[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O)nc2)c4cnccn4
  CACTVS 3.385: Cc1nc(sc1C(=O)c2sc(N[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)nc2)c4cnccn4
• Formula: C18 H19 N5 O6 S2
• Name: [2-[[(2~{S},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]amino]-1,3-thiazol-5-yl]-(4-methyl-2-pyrazin-2-yl-1,3-thiazol-5-yl)methanone
• ChEMBL: CHEMBL2398609
• ZINC: ZINC000096908984
• PDB chain: 5mts Chain A Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5mts Physiochemical Tuning of Potent Escherichia coli Anti-Adhesives by Microencapsulation and Methylene Homologation.
• Resolution: 2.6 Å
• Binding residue (original residue number in PDB): F1 N46 D47 Y48 I52 D54 Q133 N135 D140
• Binding residue (residue number reindexed from 1): F1 N46 D47 Y48 I52 D54 Q133 N135 D140
• Annotation score: 1
• Binding affinity: PDBbind-CN: -logKd/Ki=7.15,IC50=70nM

Gene Ontology

Biological Process

• GO:0007155 cell adhesion

Cellular Component

• GO:0009289 pilus

External links

• PDB: RCSB:5mts, PDBe:5mts, PDBj:5mts
• PDBsum: 5mts
• PubMed: 28257558
• UniProt: P08191|FIMH_ECOLI Type 1 fimbrin D-mannose specific adhesin (Gene Name=fimH)