Structure of PDB 7pnd Chain B Binding Site BS04

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 408 [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)		D66 F69 F114 R116 I121 Y123 K174
Binding residue
(residue number reindexed from 1)		D33 F36 F81 R83 I88 Y90 K135
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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