Structure of PDB 6jed Chain A Binding Site BS03

Receptor Information
>6jed Chain A (length=221) Species: 615 (Serratia marcescens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLPDLKIEKLDEGVYVHTSFEEVNGWGVVPKHGLVVLVNAEAYLIDTPFT
AKDTEKLVTWFVERGYKIKGSISSHFHSDSTGGIEWLNSRSIPTYASELT
NELLKKDGKVQATNSFSGVNYWLVKNKIEVFYPGPGHTPDNVVVWLPERK
ILFGGCFIKPYGLGNLGDANIEAWPKSAKLLKSKYGKAKLVVPSHSEVGD
ASLLKLTLEQAVKGLNESKKP
Ligand information
Ligand IDMCR
InChIInChI=1S/C2H4O2S/c3-2(4)1-5/h5H,1H2,(H,3,4)
InChIKeyCWERGRDVMFNCDR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C(C(=O)O)S
ACDLabs 10.04O=C(O)CS
CACTVS 3.341OC(=O)CS
FormulaC2 H4 O2 S
NameSULFANYLACETIC ACID;
MERCAPTOACETIC ACID
ChEMBLCHEMBL116455
DrugBankDB15429
ZINCZINC000004658574
PDB chain6jed Chain A Residue 303 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6jed 4-Amino-2-Sulfanylbenzoic Acid as a Potent Subclass B3 Metallo-beta-Lactamase-Specific Inhibitor Applicable for Distinguishing Metallo-beta-Lactamase Subclasses.
Resolution1.57 Å
Binding residue
(original residue number in PDB)		D81 H139 C158 K161 H197
Binding residue
(residue number reindexed from 1)		D79 H137 C156 K159 H195
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H77 H79 D81 H139 C158 K161 N167 H197
Catalytic site (residue number reindexed from 1) H75 H77 D79 H137 C156 K159 N165 H195
Enzyme Commision number 3.5.2.6: beta-lactamase.
Gene Ontology
Molecular Function
GO:0008270 zinc ion binding
GO:0008800 beta-lactamase activity
GO:0016787 hydrolase activity
GO:0046872 metal ion binding
Biological Process
GO:0017001 antibiotic catabolic process
GO:0046677 response to antibiotic
Cellular Component
GO:0042597 periplasmic space

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6jed, PDBe:6jed, PDBj:6jed
PDBsum6jed
PubMed31405855
UniProtP52699|BLAB_SERMA Metallo-beta-lactamase type 2

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