Structure of PDB 1kiu Chain D Binding Site BS01

Receptor Information
>1kiu Chain D (length=279) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FACKTANGTAIPIGGGSANVYVNLAPVVNVGQNLVVDLSTQIFCHNDYPE
TITDYVTLQRGSAYGGVLSNFSGTVKYSGSSYPFPTTSETPRVVYNSRTD
KPWPVALYLTPVSSAGGVAIKAGSLIAVLILRNTNNYNSDDFQFVWNIYA
NNDVVVPTGGCDVSARDVTVTLPDYPGSVPIPLTVYCAKSQNLGYYLSGT
TADAGNSIFTNTASFSPAQGVGVQLTRNGTIIPANNTVSLGAVGTSAVSL
GLTANYARTGGQVTAGNVQSIIGVTFVYQ
Ligand information
Ligand IDMMA
InChIInChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4-,5+,6+,7+/m1/s1
InChIKeyHOVAGTYPODGVJG-VEIUFWFVSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
ACDLabs 10.04OC1C(O)C(O)C(OC1OC)CO
OpenEye OEToolkits 1.5.0CO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
CACTVS 3.341CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 1.5.0COC1C(C(C(C(O1)CO)O)O)O
FormulaC7 H14 O6
Namemethyl alpha-D-mannopyranoside;
O1-METHYL-MANNOSE;
methyl alpha-D-mannoside;
methyl D-mannoside;
methyl mannoside
ChEMBLCHEMBL195368
DrugBankDB01979
ZINCZINC000004261920
PDB chain1kiu Chain D Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1kiu Structural basis of tropism of Escherichia coli to the bladder during urinary tract infection.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		F1 I13 N46 D47 Y48 D54 N135
Binding residue
(residue number reindexed from 1)		F1 I13 N46 D47 Y48 D54 N135
Annotation score4
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:1kiu, PDBe:1kiu, PDBj:1kiu
PDBsum1kiu
PubMed12010488
UniProtP08191|FIMH_ECOLI Type 1 fimbrin D-mannose specific adhesin (Gene Name=fimH)

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