Structure of PDB 7pnd Chain A Binding Site BS01

Receptor Information
>7pnd Chain A (length=357) Species: 817 (Bacteroides fragilis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VTASIDLQSVSYTDLATQLNDVSDFGKMIILKDNGFNRQVHVSMDKRTKI
QLDNENVRLFNGRDKDSTNFILGDEFAVLRFYRNGESISYIAYKEAQMMN
EIAEFYAAPFKKTRAINEKEAFECIYDKYPVSVKINVDKAKKILNLPECD
YINDYIKTPQVPHGITESQTRAVPSEPKTVYVICLRENGSTVYPNEVSAQ
MQDAANSVYAVHGLKRYVNLHFVLYTTEYACPSGNADEGLDGFTASLKAN
PKAEGYDDQIYFLIRWGTWDNNILGISWLNSYNVNTASDFKASGMSTTQL
MYPGVMAHELGHILGANHADDPKDLMYSKYTGYLFHLSEKNMDIIAKNLG
WEIADGD
Ligand information
Ligand IDZN
InChIInChI=1S/Zn/q+2
InChIKeyPTFCDOFLOPIGGS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[Zn++]
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Zn+2]
FormulaZn
NameZINC ION
ChEMBLCHEMBL1236970
DrugBankDB14532
ZINC
PDB chain7pnd Chain A Residue 401 [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)		D194 H348 H352 H358
Binding residue
(residue number reindexed from 1)		D154 H308 H312 H318
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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