Structure of PDB 4avj Chain A Binding Site BS01

Receptor Information
>4avj Chain A (length=158) Species: 364106 (Escherichia coli UTI89) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FACKTANGTAIPIGGGSANVYVNLAPVVNVGQNLVVDLSTQIFCHNDYPE
TITDYVTLQRGSAYGGVLSNFSGTVKYSGSSYPFPTTSETPRVVYNSRTD
KPWPVALYLTPVSSAGGVAIKAGSLIAVLILRQTNNYNSDDFQFVWNIYA
NNDVVVPT
Ligand information
Ligand IDJ73
InChIInChI=1S/C17H23N3O7/c21-8-11-7-20(19-18-11)6-5-10-1-3-12(4-2-10)26-17-16(25)15(24)14(23)13(9-22)27-17/h1-4,7,13-17,21-25H,5-6,8-9H2/t13-,14-,15+,16+,17+/m1/s1
InChIKeyBCFCTVRYNLVCND-NRKLIOEPSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC[CH]1O[CH](Oc2ccc(CCn3cc(CO)nn3)cc2)[CH](O)[CH](O)[CH]1O
CACTVS 3.385OC[C@H]1O[C@H](Oc2ccc(CCn3cc(CO)nn3)cc2)[C@@H](O)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 1.9.2c1cc(ccc1CCn2cc(nn2)CO)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
ACDLabs 12.01O(c1ccc(cc1)CCn2nnc(c2)CO)C3OC(C(O)C(O)C3O)CO
OpenEye OEToolkits 1.9.2c1cc(ccc1CCn2cc(nn2)CO)OC3C(C(C(C(O3)CO)O)O)O
FormulaC17 H23 N3 O7
NameMETHANOL TRIAZOL ETHYL PHENYL 1O-ALPHA-D-MANNOPYRANOSIDE
ChEMBL
DrugBank
ZINCZINC000098209035
PDB chain4avj Chain A Residue 201 [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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PDB4avj The Tyrosine Gate as a Potential Entropic Lever in the Receptor-Binding Site of the Bacterial Adhesin Fimh.
Resolution2.105 Å
Binding residue
(original residue number in PDB)		F1 N46 D47 Y48 D54 Q133 N135 D140
Binding residue
(residue number reindexed from 1)		F1 N46 D47 Y48 D54 Q133 N135 D140
Annotation score1
Binding affinityMOAD: Kd=36.5nM
PDBbind-CN: -logKd/Ki=7.44,Kd=36.5nM
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:4avj, PDBe:4avj, PDBj:4avj
PDBsum4avj
PubMed22657089
UniProtP08191|FIMH_ECOLI Type 1 fimbrin D-mannose specific adhesin (Gene Name=fimH)

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