Structure of PDB 8hxi Chain B Binding Site BS03

Receptor Information
>8hxi Chain B (length=268) Species: 40324 (Stenotrophomonas maltophilia) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SAEVPLPQLRAYTVDASWLQPMAPLQIADHTWQIGTEDLTALLVQTPDGA
VLLDGGMPQMASHLLDNMKARGVTPRDLRLILLSHAHADHAGPVAELKRR
TGAKVAANAESAVLLARGGSDDLHFGDGITYPPANADRIVMDGEVITVGG
IVFTAHFMAGHTPGSTAWTWTDTRNGKPVRIAYADSLSAPGYQLQGNPRY
PHLIEDYRRSFATVRALPCDVLLTPHPGASNWDYAAGARAGAKALTCKAY
ADAAEQKFDGQLAKETAG
Ligand information
Ligand ID5A5
InChIInChI=1S/C14H16N2O2S/c1-8(2)10-5-3-9(4-6-10)7-11-12(13(17)18)16-14(15)19-11/h3-6,8H,7H2,1-2H3,(H2,15,16)(H,17,18)
InChIKeyXQXGOTVAWGPLTC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)c1ccc(Cc2sc(N)nc2C(O)=O)cc1
OpenEye OEToolkits 2.0.7CC(C)c1ccc(cc1)Cc2c(nc(s2)N)C(=O)O
FormulaC14 H16 N2 O2 S
Name2-azanyl-5-[(4-propan-2-ylphenyl)methyl]-1,3-thiazole-4-carboxylic acid
ChEMBL
DrugBank
ZINC
PDB chain8hxi Chain B Residue 303 [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]
PDB8hxi Discovery of 2-Aminothiazole-4-carboxylic Acids as Broad-Spectrum Metallo-beta-lactamase Inhibitors by Mimicking Carbapenem Hydrolysate Binding.
Resolution1.81 Å
Binding residue
(original residue number in PDB)		D88 H160 S185 S187 H225
Binding residue
(residue number reindexed from 1)		D89 H161 S186 S188 H226
Annotation score1
Enzymatic activity
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:0030655 beta-lactam antibiotic catabolic process
GO:0046677 response to antibiotic
Cellular Component
GO:0042597 periplasmic space

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:8hxi, PDBe:8hxi, PDBj:8hxi
PDBsum8hxi
PubMed37791640
UniProtP52700|BLA1_STEMA Metallo-beta-lactamase L1 type 3

[Back to BioLiP]