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Structure of PDB 5fwr Chain H Binding Site BS01

Receptor Information
>5fwr Chain H (length=158) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FACKTANGTAIPIGGGSANVYVNLAPVVNVGQNLVVDLSTQIFCHNDYPE
TITDYVTLQRGSAYGGVLSNFSGTVKYSGSSYPFPTTSETPRVVYNSRTD
KPWPVALYLTPVSSAGGVAIKAGSLIAVLILRQTNNYNSDDFQFVWNIYA
NNDVVVPT
Ligand information
Ligand ID3X8
InChIInChI=1S/C18H20O6/c19-10-14-15(20)16(21)17(22)18(24-14)23-13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-9,14-22H,10H2/t14-,15-,16+,17+,18+/m1/s1
InChIKeySZBKRKVDBPBJHL-ZBRFXRBCSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC[C@H]1O[C@H](Oc2ccc(cc2)c3ccccc3)[C@@H](O)[C@@H](O)[C@@H]1O
ACDLabs 12.01O(c2ccc(c1ccccc1)cc2)C3OC(C(O)C(O)C3O)CO
CACTVS 3.385OC[CH]1O[CH](Oc2ccc(cc2)c3ccccc3)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 1.9.2c1ccc(cc1)c2ccc(cc2)OC3C(C(C(C(O3)CO)O)O)O
OpenEye OEToolkits 1.9.2c1ccc(cc1)c2ccc(cc2)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
FormulaC18 H20 O6
Namebiphenyl-4-yl alpha-D-mannopyranoside
ChEMBLCHEMBL1170072
DrugBank
ZINCZINC000084566672
PDB chain5fwr Chain H Residue 182 [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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PDB5fwr Mutation of Tyr137 of the universal Escherichia coli fimbrial adhesin FimH relaxes the tyrosine gate prior to mannose binding.
Resolution2.13 Å
Binding residue
(original residue number in PDB)		F1 D47 Y48 D54 Q133 N135 Y137 D140
Binding residue
(residue number reindexed from 1)		F1 D47 Y48 D54 Q133 N135 Y137 D140
Annotation score1
Binding affinityMOAD: Kd=17.7nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Cellular Component
GO:0009289 pilus

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Biological Process
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Cellular Component
External links
PDB RCSB:5fwr, PDBe:5fwr, PDBj:5fwr
PDBsum5fwr
PubMed28250938
UniProtP08191|FIMH_ECOLI Type 1 fimbrin D-mannose specific adhesin (Gene Name=fimH)

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