Structure of PDB 7pol Chain B Binding Site BS03

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 402 [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)		Y221 Y296
Binding residue
(residue number reindexed from 1)		Y160 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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