Structure of PDB 5mxr Chain A Binding Site BS04

Receptor Information
>5mxr Chain A (length=232) Species: 287 (Pseudomonas aeruginosa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EYPTVSEIPVGEVRLYQIADGVWSHIATQSFDGAVYPSNGLIVRDGDELL
LIDTAWGAKNTAALLAEIEKQIGLPVTRAVSTHFHDDRVGGVDVLRAAGV
ATYASPSTRRLAEVEGNEIPTHSLEGLSSSGDAVRFGPVELFYPGAAHST
DNLVVYVPSASVLYGGCAIYELSRTSAGNVADADLAEWPTSIERIQQHYP
EAQFVIPGHGLPGGLDLLKHTTNVVKAHTNRS
Ligand information
Ligand IDJTY
InChIInChI=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)
InChIKeyXOXXLROXAKZQOM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc(cc1)S(=O)(=O)Nc2c(ncs2)C(=O)O
CACTVS 3.385OC(=O)c1ncsc1N[S](=O)(=O)c2ccccc2
FormulaC10 H8 N2 O4 S2
Name5-(phenylsulfonylamino)-1,3-thiazole-4-carboxylic acid
ChEMBL
DrugBank
ZINC
PDB chain5mxr Chain A Residue 306 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB5mxr 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.
Resolution1.75 Å
Binding residue
(original residue number in PDB)
A132 H153
Binding residue
(residue number reindexed from 1)
A101 H122
Annotation score1
Binding affinityMOAD: 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

View graph for
Biological Process
External links
PDB RCSB:5mxr, PDBe:5mxr, PDBj:5mxr
PDBsum5mxr
PubMed30427656
UniProtQ9K2N0

[Back to BioLiP]