Structure of PDB 7pou Chain A Binding Site BS02

Receptor Information
>7pou Chain A (length=346) Species: 817 (Bacteroides fragilis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VTASIDLQSVSYTDLATQLNDVSDFGKMIILKDNGFNRQVHVSMDKRTKI
QLDNENVRLFNGRDKDSTNFILGDEFAVLRFYRNGESISYIAYKEAQMMN
EIAEFYAAPFKKTRAINEKEAFECIYDSRTGKYPVSVKINVDKAKKILNL
PECDYINDYIKTPSEPKTVYVICLRENGSTVYPNEVSAQMQDAANSVYAV
HGLKRYVNLHFVLYTTEYACPSGNADEGLDGFTASLKANPKAEGYDDQIY
FLIRWGTWDNNILGISWLNSYNVNTASDFKASGMSTTQLMYPGVMAHELG
HILGANHADDPKDLMYSKYTGYLFHLSEKNMDIIAKNLGWEIADGD
Ligand information
Ligand ID6JP
InChIInChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1
InChIKeyAIONOLUJZLIMTK-AWEZNQCLSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4COc1ccc(cc1O)C2CC(=O)c3c(cc(cc3O2)O)O
ACDLabs 12.01C1C(Oc2c(C1=O)c(cc(O)c2)O)c3ccc(c(c3)O)OC
OpenEye OEToolkits 2.0.4COc1ccc(cc1O)[C@@H]2CC(=O)c3c(cc(cc3O2)O)O
CACTVS 3.385COc1ccc(cc1O)[CH]2CC(=O)c3c(O)cc(O)cc3O2
CACTVS 3.385COc1ccc(cc1O)[C@@H]2CC(=O)c3c(O)cc(O)cc3O2
FormulaC16 H14 O6
Name(2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-4H-1-benzopyran-4-one
ChEMBLCHEMBL399121
DrugBankDB01094
ZINCZINC000000039092
PDB chain7pou Chain A Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7pou Repositioning small molecule drugs as allosteric inhibitors of the BFT-3 toxin from enterotoxigenic Bacteroides fragilis.
Resolution2.03 Å
Binding residue
(original residue number in PDB)		L225 Y265 T266 K292 A293
Binding residue
(residue number reindexed from 1)		L174 Y214 T215 K241 A242
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

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:7pou, PDBe:7pou, PDBj:7pou
PDBsum7pou
PubMed36173175
UniProtO86049

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