Structure of PDB 4x5p Chain A Binding Site BS01

Receptor Information
>4x5p 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 ID3XJ
InChIInChI=1S/C20H20ClNO9/c21-12-7-11(22-18(27)9-1-3-10(4-2-9)19(28)29)5-6-13(12)30-20-17(26)16(25)15(24)14(8-23)31-20/h1-7,14-17,20,23-26H,8H2,(H,22,27)(H,28,29)/t14-,15-,16+,17+,20+/m1/s1
InChIKeyHIKPKPMJGGGESU-BAPGRXHISA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(O)c1ccc(cc1)C(=O)Nc3ccc(OC2OC(C(O)C(O)C2O)CO)c(Cl)c3
OpenEye OEToolkits 1.9.2c1cc(ccc1C(=O)Nc2ccc(c(c2)Cl)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)O
CACTVS 3.385OC[C@H]1O[C@H](Oc2ccc(NC(=O)c3ccc(cc3)C(O)=O)cc2Cl)[C@@H](O)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 1.9.2c1cc(ccc1C(=O)Nc2ccc(c(c2)Cl)OC3C(C(C(C(O3)CO)O)O)O)C(=O)O
CACTVS 3.385OC[CH]1O[CH](Oc2ccc(NC(=O)c3ccc(cc3)C(O)=O)cc2Cl)[CH](O)[CH](O)[CH]1O
FormulaC20 H20 Cl N O9
Name4-{[3-chloro-4-(alpha-D-mannopyranosyloxy)phenyl]carbamoyl}benzoic acid
ChEMBL
DrugBank
ZINCZINC000230498890
PDB chain4x5p 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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PDB4x5p The Tyrosine Gate of the Bacterial Lectin FimH: A Conformational Analysis by NMR Spectroscopy and X-ray Crystallography.
Resolution0.997 Å
Binding residue
(original residue number in PDB)		F1 I13 N46 D47 Y48 I52 D54 Q133 N135 Y137 D140
Binding residue
(residue number reindexed from 1)		F1 I13 N46 D47 Y48 I52 D54 Q133 N135 Y137 D140
Annotation score1
Binding affinityMOAD: Kd=6.2nM
PDBbind-CN: -logKd/Ki=8.21,Kd=6.2nM
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:4x5p, PDBe:4x5p, PDBj:4x5p
PDBsum4x5p
PubMed25940742
UniProtP08191|FIMH_ECOLI Type 1 fimbrin D-mannose specific adhesin (Gene Name=fimH)

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