Structure of PDB 6g2r Chain A Binding Site BS01

Receptor Information
>6g2r 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 IDEJK
InChIInChI=1S/C19H14ClF4NO6/c20-8-3-6(11-14(23)12(21)7(4-25)13(22)15(11)24)1-2-9(8)30-19-18(29)17(28)16(27)10(5-26)31-19/h1-3,10,16-19,26-29H,5H2/t10-,16-,17+,18+,19+/m1/s1
InChIKeyTVTALLJBZDAPSI-LCWWKBHCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(c(cc1c2c(c(c(c(c2F)F)C#N)F)F)Cl)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
OpenEye OEToolkits 2.0.6c1cc(c(cc1c2c(c(c(c(c2F)F)C#N)F)F)Cl)OC3C(C(C(C(O3)CO)O)O)O
CACTVS 3.385OC[C@H]1O[C@H](Oc2ccc(cc2Cl)c3c(F)c(F)c(C#N)c(F)c3F)[C@@H](O)[C@@H](O)[C@@H]1O
CACTVS 3.385OC[CH]1O[CH](Oc2ccc(cc2Cl)c3c(F)c(F)c(C#N)c(F)c3F)[CH](O)[CH](O)[CH]1O
FormulaC19 H14 Cl F4 N O6
Name4-[3-chloranyl-4-[(2~{R},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-phenyl]-2,3,5,6-tetrakis(fluoranyl)benzenecarbonitrile
ChEMBLCHEMBL4436183
DrugBank
ZINC
PDB chain6g2r 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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PDB6g2r Improvement of Aglycone pi-Stacking Yields Nanomolar to Sub-nanomolar FimH Antagonists.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		F1 N46 Y48 I52 D54 Q133 N135 Y137 D140
Binding residue
(residue number reindexed from 1)		F1 N46 Y48 I52 D54 Q133 N135 Y137 D140
Annotation score1
Binding affinityMOAD: Kd=0.35nM
PDBbind-CN: -logKd/Ki=9.46,Kd=0.35nM
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:6g2r, PDBe:6g2r, PDBj:6g2r
PDBsum6g2r
PubMed30710416
UniProtP08191|FIMH_ECOLI Type 1 fimbrin D-mannose specific adhesin (Gene Name=fimH)

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