Structure of PDB 5f2f Chain A Binding Site BS01

Receptor Information
>5f2f Chain A (length=158) Species: 1206108 (Escherichia coli J96) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FACKTANGTAIPIGGGSANVYVNLAPVVNVGQNLVVDLSTQIFCHNDYPE
TITDYVTLQRGSAYGGVLSNFSGTVKYSGSSYPFPTTSETPRVVYNSRTD
KPWPVALYLTPVSSAGGVAIKAGSLIAVLILRQTNNYNSDDFQFVWNIYA
NNDVVVPT
Ligand information
Ligand ID5U7
InChIInChI=1S/C23H28N2O8/c1-11-6-12(13-7-14(21(30)24-2)9-15(8-13)22(31)25-3)4-5-16(11)32-23-20(29)19(28)18(27)17(10-26)33-23/h4-9,17-20,23,26-29H,10H2,1-3H3,(H,24,30)(H,25,31)/t17-,18-,19+,20+,23+/m1/s1
InChIKeyCPNXCPWXQQMNFG-WCZGSDDISA-N
SMILES
SoftwareSMILES
CACTVS 3.385CNC(=O)c1cc(cc(c1)c2ccc(O[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O)c(C)c2)C(=O)NC
OpenEye OEToolkits 2.0.4Cc1cc(ccc1O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)c3cc(cc(c3)C(=O)NC)C(=O)NC
CACTVS 3.385CNC(=O)c1cc(cc(c1)c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c(C)c2)C(=O)NC
OpenEye OEToolkits 2.0.4Cc1cc(ccc1OC2C(C(C(C(O2)CO)O)O)O)c3cc(cc(c3)C(=O)NC)C(=O)NC
FormulaC23 H28 N2 O8
Name5-[4-[(2~{R},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3-methyl-phenyl]-~{N}1,~{N}3-dimethyl-benzene-1,3-dicarboxamide
ChEMBLCHEMBL2058204
DrugBank
ZINCZINC000084687150
PDB chain5f2f Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB5f2f Antivirulence Isoquinolone Mannosides: Optimization of the Biaryl Aglycone for FimH Lectin Binding Affinity and Efficacy in the Treatment of Chronic UTI.
Resolution1.665 Å
Binding residue
(original residue number in PDB)		F1 I13 N46 D47 Y48 I52 D54 Q133 N135 D140
Binding residue
(residue number reindexed from 1)		F1 I13 N46 D47 Y48 I52 D54 Q133 N135 D140
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.92,IC50=0.12uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Cellular Component
GO:0009289 pilus

View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:5f2f, PDBe:5f2f, PDBj:5f2f
PDBsum5f2f
PubMed26812660
UniProtP08191|FIMH_ECOLI Type 1 fimbrin D-mannose specific adhesin (Gene Name=fimH)

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