Structure of PDB 4xob Chain E Binding Site BS02

Receptor Information
>4xob Chain E (length=279) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FACKTANGTAIPIGGGSANVYVNLAPVVNVGQNLVVDLSTQIFCHNDYPE
TITDYVTLQRGSAYGGVLSNFSGTVKYSGSSYPFPTTSETPRVVYNSRTD
KPWPVALYLTPVSSAGGVAIKAGSLIAVLILRQTNNYNSDDFQFVWNIYA
NNDVVVPTGGCDVSARDVTVTLPDYPGSVPIPLTVYCAKSQNLGYYLSGT
TADAGNSIFTNTASFSPAQGVGVQLTRNGTIIPANNTVSLGAVGTSAVSL
GLTANYARTGGQVTAGNVQSIIGVTFVYQ
Ligand information
Ligand IDKGM
InChIInChI=1S/C13H26O6/c1-2-3-4-5-6-7-18-13-12(17)11(16)10(15)9(8-14)19-13/h9-17H,2-8H2,1H3/t9-,10-,11+,12+,13+/m1/s1
InChIKeyNIDYWHLDTIVRJT-BNDIWNMDSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCCCCCCO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 1.9.2CCCCCCCOC1C(C(C(C(O1)CO)O)O)O
ACDLabs 12.01O(CCCCCCC)C1OC(C(O)C(O)C1O)CO
CACTVS 3.385CCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
OpenEye OEToolkits 1.9.2CCCCCCCO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
FormulaC13 H26 O6
Nameheptyl alpha-D-mannopyranoside;
Heptyl Alpha-D-mannopyrannoside;
heptyl alpha-D-mannoside;
heptyl D-mannoside;
heptyl mannoside
ChEMBLCHEMBL1170455
DrugBank
ZINCZINC000078456617
PDB chain4xob Chain E Residue 500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4xob Catch-bond mechanism of the bacterial adhesin FimH.
Resolution3.003 Å
Binding residue
(original residue number in PDB)		F1 I13 N46 I52 D54 N135 Y137 D140
Binding residue
(residue number reindexed from 1)		F1 I13 N46 I52 D54 N135 Y137 D140
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0005537 D-mannose binding
Biological Process
GO:0007155 cell adhesion
GO:0007638 mechanosensory behavior
GO:0031589 cell-substrate adhesion
GO:0043709 cell adhesion involved in single-species biofilm formation
Cellular Component
GO:0009289 pilus
GO:0009419 pilus tip
GO:0033644 host cell membrane

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4xob, PDBe:4xob, PDBj:4xob
PDBsum4xob
PubMed26948702
UniProtP08191|FIMH_ECOLI Type 1 fimbrin D-mannose specific adhesin (Gene Name=fimH)

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