Structure of PDB 4av0 Chain A Binding Site BS01

Receptor Information

>4av0 Chain A (length=158) Species: 364106 (Escherichia coli UTI89)

FACKTANGTAIPIGGGSANVYVNLAPVVNVGQNLVVDLSTQIFCHNDYPE
TITDYVTLQRGSAYGGVLSNFSGTVKYSGSSYPFPTTSETPRVVYNSRTD
KPWPVALYLTPVSSAGGVAIKAGSLIAVLILRQTNNYNSDDFQFVWNIYA
NNDVVVPT

Ligand information

• Ligand ID: HNV
• InChI: InChI=1S/C16H20O7/c1-21-11-6-4-10(5-7-11)3-2-8-22-16-15(20)14(19)13(18)12(9-17)23-16/h4-7,12-20H,8-9H2,1H3/t12-,13-,14+,15+,16+/m1/s1
• InChIKey: UYJNIDIDTZJFNU-OWYFMNJBSA-N
• SMILES:
  CACTVS 3.385: COc1ccc(cc1)C#CCO[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O
  OpenEye OEToolkits 1.9.2: COc1ccc(cc1)C#CCOC2C(C(C(C(O2)CO)O)O)O
  OpenEye OEToolkits 1.9.2: COc1ccc(cc1)C#CCO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
  CACTVS 3.385: COc1ccc(cc1)C#CCO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O
  ACDLabs 12.01: C(#Cc1ccc(OC)cc1)COC2OC(C(O)C(O)C2O)CO
• Formula: C16 H20 O7
• Name: 3-(4-methoxyphenyl)prop-2-yn-1-yl alpha-D-mannopyranoside;
  3-(4-methoxyphenyl)prop-2-yn-1-yl alpha-D-mannoside;
  3-(4-methoxyphenyl)prop-2-yn-1-yl D-mannoside;
  3-(4-methoxyphenyl)prop-2-yn-1-yl mannoside
• ChEMBL: CHEMBL3092409
• ZINC: ZINC000098209002
• PDB chain: 4av0 Chain A Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4av0 The Tyrosine Gate as a Potential Entropic Lever in the Receptor-Binding Site of the Bacterial Adhesin Fimh.
• Resolution: 2.099 Å
• Binding residue (original residue number in PDB): F1 N46 Y48 D54 Q133 N135 Y137 D140
• Binding residue (residue number reindexed from 1): F1 N46 Y48 D54 Q133 N135 Y137 D140
• Annotation score: 1
• Binding affinity: MOAD: Kd=104.6nM
  PDBbind-CN: -logKd/Ki=6.98,Kd=104.6nM

Gene Ontology

Biological Process

• GO:0007155 cell adhesion

Cellular Component

• GO:0009289 pilus

External links

• PDB: RCSB:4av0, PDBe:4av0, PDBj:4av0
• PDBsum: 4av0
• PubMed: 22657089
• UniProt: P08191|FIMH_ECOLI Type 1 fimbrin D-mannose specific adhesin (Gene Name=fimH)