Structure of PDB 5mxr Chain A Binding Site BS04
Receptor Information
>5mxr Chain A (length=232) Species:
287
(Pseudomonas aeruginosa) [
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EYPTVSEIPVGEVRLYQIADGVWSHIATQSFDGAVYPSNGLIVRDGDELL
LIDTAWGAKNTAALLAEIEKQIGLPVTRAVSTHFHDDRVGGVDVLRAAGV
ATYASPSTRRLAEVEGNEIPTHSLEGLSSSGDAVRFGPVELFYPGAAHST
DNLVVYVPSASVLYGGCAIYELSRTSAGNVADADLAEWPTSIERIQQHYP
EAQFVIPGHGLPGGLDLLKHTTNVVKAHTNRS
Ligand information
Ligand ID
JTY
InChI
InChI=1S/C10H8N2O4S2/c13-10(14)8-9(17-6-11-8)12-18(15,16)7-4-2-1-3-5-7/h1-6,12H,(H,13,14)
InChIKey
XOXXLROXAKZQOM-UHFFFAOYSA-N
SMILES
Software
SMILES
OpenEye OEToolkits 2.0.6
c1ccc(cc1)S(=O)(=O)Nc2c(ncs2)C(=O)O
CACTVS 3.385
OC(=O)c1ncsc1N[S](=O)(=O)c2ccccc2
Formula
C10 H8 N2 O4 S2
Name
5-(phenylsulfonylamino)-1,3-thiazole-4-carboxylic acid
ChEMBL
DrugBank
ZINC
PDB chain
5mxr Chain A Residue 306 [
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Receptor-Ligand Complex Structure
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PDB
5mxr
SAR Studies Leading to the Identification of a Novel Series of Metallo-beta-lactamase Inhibitors for the Treatment of Carbapenem-Resistant Enterobacteriaceae Infections That Display Efficacy in an Animal Infection Model.
Resolution
1.75 Å
Binding residue
(original residue number in PDB)
A132 H153
Binding residue
(residue number reindexed from 1)
A101 H122
Annotation score
1
Binding affinity
MOAD
: ic50=6.2uM
PDBbind-CN
: -logKd/Ki=5.21,IC50=6.2uM
Enzymatic activity
Catalytic site (original residue number in PDB)
H114 H116 D118 H179 C198 Y201 N210 H240
Catalytic site (residue number reindexed from 1)
H83 H85 D87 H148 C167 Y170 N179 H209
Enzyme Commision number
3.5.2.6
: beta-lactamase.
Gene Ontology
Molecular Function
GO:0016787
hydrolase activity
GO:0046872
metal ion binding
Biological Process
GO:0017001
antibiotic catabolic process
View graph for
Molecular Function
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Biological Process
External links
PDB
RCSB:5mxr
,
PDBe:5mxr
,
PDBj:5mxr
PDBsum
5mxr
PubMed
30427656
UniProt
Q9K2N0
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