Structure of PDB 7poq Chain A Binding Site BS04

Receptor Information
>7poq Chain A (length=344) Species: 817 (Bacteroides fragilis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VTASIDLQSVSYTDLATQLNDVSDFGKMIILKDNGFNRQVHVSMDKRTKI
QLDNENVRLFNGRDKDSTNFILGDEFAVLRFYRNGESISYIAYKEAQMMN
EIAEFYAAPFKKTRAINEKEAFECIYDSKYPVSVKINVDKAKKILNLPEC
DYINDYIKTVPSEPKTVYVICLRENGSTVYPNEVSAQMQDAANSVYAVHG
LKRYVNLHFVLYTTEYACPSGNADEGLDGFTASLKANPKAEGYDDQIYFL
IRWGTWDNNILGISWLNSYNVNTASDFKASGMSTTQLMYPGVMAHELGHI
LGANHADDPKDLMYSKYTGYLFHLSEKNMDIIAKNLGWEIADGD
Ligand information
Ligand IDPRO
InChIInChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1
InChIKeyONIBWKKTOPOVIA-BYPYZUCNSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1C[C@H](NC1)C(=O)O
CACTVS 3.341OC(=O)[C@@H]1CCCN1
CACTVS 3.341OC(=O)[CH]1CCCN1
OpenEye OEToolkits 1.5.0C1CC(NC1)C(=O)O
ACDLabs 10.04O=C(O)C1NCCC1
FormulaC5 H9 N O2
NamePROLINE
ChEMBLCHEMBL54922
DrugBankDB00172
ZINCZINC000000895360
PDB chain7poq Chain A Residue 407 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7poq Repositioning small molecule drugs as allosteric inhibitors of the BFT-3 toxin from enterotoxigenic Bacteroides fragilis.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		Y45 T46 Y126 K127 V171
Binding residue
(residue number reindexed from 1)		Y12 T13 Y93 K94 V132
Annotation score4
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:7poq, PDBe:7poq, PDBj:7poq
PDBsum7poq
PubMed36173175
UniProtO86049

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