Structure of PDB 7pnd Chain B Binding Site BS03

Receptor Information
>7pnd Chain B (length=343) Species: 817 (Bacteroides fragilis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VTASIDLQSVSYTDLATQLNDVSDFGKMIILKDNGFNRQVHVSMDKRTKI
QLDNENVRLFNGRDKDSTNFILGDEFAVLRFYRNGESISYIAYKEAQMMN
EIAEFYAAPFKKTRAINEKEAFECIYDSKYPVSVKINVDKAKKILNLPEC
DYINDYIKTPQEPKTVYVICLRENGSTVYPNEVSAQMQDAANSVYAVHGL
KRYVNLHFVLYTTEYACPSGNADEGLDGFTASLKANPKAEGYDDQIYFLI
RWGTWDNNILGISWLNSYNVNTASDFKASGMSTTQLMYPGVMAHELGHIL
GANHADDPKDLMYSKYTGYLFHLSEKNMDIIAKNLGWEIADGD
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 chain7pnd Chain B Residue 407 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7pnd 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)		S44 Y45 T46 K127
Binding residue
(residue number reindexed from 1)		S11 Y12 T13 K94
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:7pnd, PDBe:7pnd, PDBj:7pnd
PDBsum7pnd
PubMed36173175
UniProtO86049

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