Structure of PDB 7pol Chain B Binding Site BS02

Receptor Information
>7pol Chain B (length=336) Species: 817 (Bacteroides fragilis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TASIDLQSVSYTDLATQLNDVSDFGKMIILKDNGFNRQVHVSMDKRTKIQ
LDNENVRLFNGRDKDSTNFILGDEFAVLRFYRNGESISYIAYKEAQMMNE
IAEFYAAPFKKTRAINEKEAFECIYDGKYPVSVKINVDKAKKILNLPECD
YVPSEPKTVYVICLRENGSTVYPNEVSAQMQDAANSVYAVHGLKRYVNLH
FVLYTTEYACPSGNADEGLDGFTASLKANPKAEGYDDQIYFLIRWGTWDN
NILGISWLNSYNVNTASDFKASGMSTTQLMYPGVMAHELGHILGANHADD
PKDLMYSKYTGYLFHLSEKNMDIIAKNLGWEIADGD
Ligand information
Ligand ID7X9
InChIInChI=1S/C14H12FNO3/c1-7-2-3-8-4-9(15)5-10-12(8)16(7)6-11(13(10)17)14(18)19/h4-7H,2-3H2,1H3,(H,18,19)/t7-/m1/s1
InChIKeyDPSPPJIUMHPXMA-SSDOTTSWSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@@H]1CCc2cc(cc3c2N1C=C(C3=O)C(=O)O)F
CACTVS 3.385C[C@@H]1CCc2cc(F)cc3C(=O)C(=CN1c23)C(O)=O
OpenEye OEToolkits 2.0.7CC1CCc2cc(cc3c2N1C=C(C3=O)C(=O)O)F
CACTVS 3.385C[CH]1CCc2cc(F)cc3C(=O)C(=CN1c23)C(O)=O
FormulaC14 H12 F N O3
Name(12~{R})-7-fluoranyl-12-methyl-4-oxidanylidene-1-azatricyclo[7.3.1.0^{5,13}]trideca-2,5(13),6,8-tetraene-3-carboxylic acid
ChEMBLCHEMBL1572972
DrugBank
ZINCZINC000000156820
PDB chain7pol Chain B Residue 401 [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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PDB7pol Repositioning small molecule drugs as allosteric inhibitors of the BFT-3 toxin from enterotoxigenic Bacteroides fragilis.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		L225 Y265 K292 A293 Y296
Binding residue
(residue number reindexed from 1)		L164 Y204 K231 A232 Y235
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0008237 metallopeptidase activity
GO:0008270 zinc ion binding
Biological Process
GO:0006508 proteolysis

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Molecular Function
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Biological Process
External links
PDB RCSB:7pol, PDBe:7pol, PDBj:7pol
PDBsum7pol
PubMed36173175
UniProtO86049

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