Structure of PDB 4x5r Chain A Binding Site BS01

Receptor Information
>4x5r Chain A (length=158) 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
NNDVVVPT
Ligand information
Ligand ID3XO
InChIInChI=1S/C21H26ClN3O8/c1-24-4-6-25(7-5-24)15-14(17(28)18(15)29)23-10-2-3-12(11(22)8-10)32-21-20(31)19(30)16(27)13(9-26)33-21/h2-3,8,13,16,19-21,23,26-27,30-31H,4-7,9H2,1H3/t13-,16-,19+,20+,21+/m1/s1
InChIKeyOVFSRWMGARZIAS-YVNBQAQUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CN1CCN(CC1)C2=C(C(=O)C2=O)Nc3ccc(c(c3)Cl)OC4C(C(C(C(O4)CO)O)O)O
ACDLabs 12.01O=C2C(N1CCN(C)CC1)=C(C2=O)Nc4ccc(OC3OC(C(O)C(O)C3O)CO)c(Cl)c4
CACTVS 3.385CN1CCN(CC1)C2=C(Nc3ccc(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)c(Cl)c3)C(=O)C2=O
OpenEye OEToolkits 1.9.2CN1CCN(CC1)C2=C(C(=O)C2=O)Nc3ccc(c(c3)Cl)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
CACTVS 3.385CN1CCN(CC1)C2=C(Nc3ccc(O[CH]4O[CH](CO)[CH](O)[CH](O)[CH]4O)c(Cl)c3)C(=O)C2=O
FormulaC21 H26 Cl N3 O8
Name2-chloro-4-{[2-(4-methylpiperazin-1-yl)-3,4-dioxocyclobut-1-en-1-yl]amino}phenyl alpha-D-mannopyranoside
ChEMBLCHEMBL2177628
DrugBank
ZINCZINC000103074417
PDB chain4x5r Chain A Residue 301 [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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PDB4x5r The Tyrosine Gate of the Bacterial Lectin FimH: A Conformational Analysis by NMR Spectroscopy and X-ray Crystallography.
Resolution1.65 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 affinityMOAD: Kd=14nM
PDBbind-CN: -logKd/Ki=7.85,Kd=14nM
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:4x5r, PDBe:4x5r, PDBj:4x5r
PDBsum4x5r
PubMed25940742
UniProtP08191|FIMH_ECOLI Type 1 fimbrin D-mannose specific adhesin (Gene Name=fimH)

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