Structure of PDB 4avi Chain A Binding Site BS01

Receptor Information

>4avi Chain A (length=158) Species: 364106 (Escherichia coli UTI89)

FACKTANGTAIPIGGGSANVYVNLAPVVNVGQNLVVDLSTQIFCHNDYPE
TITDYVTLQRGSAYGGVLSNFSGTVKYSGSSYPFPTTSETPRVVYNSRTD
KPWPVALYLTPVSSAGGVAIKAGSLIAVLILRQTNNYNSDDFQFVWNIYA
NNDVVVPT

Ligand information

• Ligand ID: XNS
• InChI: InChI=1S/C16H30O8/c1-22-12(18)8-6-4-2-3-5-7-9-23-16-15(21)14(20)13(19)11(10-17)24-16/h11,13-17,19-21H,2-10H2,1H3/t11-,13-,14+,15+,16+/m1/s1
• InChIKey: ZJZBQHWSENWEMY-VMMWWAARSA-N
• SMILES:
  OpenEye OEToolkits 1.9.2: COC(=O)CCCCCCCCO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
  CACTVS 3.385: COC(=O)CCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
  ACDLabs 12.01: O=C(OC)CCCCCCCCOC1OC(C(O)C(O)C1O)CO
  OpenEye OEToolkits 1.9.2: COC(=O)CCCCCCCCOC1C(C(C(C(O1)CO)O)O)O
  CACTVS 3.385: COC(=O)CCCCCCCCO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O
• Formula: C16 H30 O8
• Name: METHYL ESTER OCTYL ALPHA-1O-D-MANNOPYRANNOSIDE
• ZINC: ZINC000036463472
• PDB chain: 4avi Chain A Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4avi The Tyrosine Gate as a Potential Entropic Lever in the Receptor-Binding Site of the Bacterial Adhesin Fimh.
• Resolution: 2.4 Å
• Binding residue (original residue number in PDB): F1 N46 Y48 I52 D54 Q133 N135 Y137 D140
• Binding residue (residue number reindexed from 1): F1 N46 Y48 I52 D54 Q133 N135 Y137 D140
• Annotation score: 1
• Binding affinity: MOAD: Kd=23.6nM
  PDBbind-CN: -logKd/Ki=7.63,Kd=23.6nM

Gene Ontology

Biological Process

• GO:0007155 cell adhesion

Cellular Component

• GO:0009289 pilus

External links

• PDB: RCSB:4avi, PDBe:4avi, PDBj:4avi
• PDBsum: 4avi
• PubMed: 22657089
• UniProt: P08191|FIMH_ECOLI Type 1 fimbrin D-mannose specific adhesin (Gene Name=fimH)