Structure of PDB 8hxe Chain B Binding Site BS03

Receptor Information
>8hxe Chain B (length=266) Species: 40324 (Stenotrophomonas maltophilia) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EVPLPQLRAYTVDASWLQPMAPLQIADHTWQIGTEDLTALLVQTPDGAVL
LDGGMPQMASHLLDNMKARGVTPRDLRLILLSHAHADHAGPVAELKRRTG
AKVAANAESAVLLARGGSDDLHFGDGITYPPANADRIVMDGEVITVGGIV
FTAHFMAGHTPGSTAWTWTDTRNGKPVRIAYADSLSAPGYQLQGNPRYPH
LIEDYRRSFATVRALPCDVLLTPHPGASNWDYAAGARAGAKALTCKAYAD
AAEQKFDGQLAKETAG
Ligand information
Ligand ID51I
InChIInChI=1S/C14H16N2O2S/c1-2-3-9-4-6-10(7-5-9)8-11-12(13(17)18)16-14(15)19-11/h4-7H,2-3,8H2,1H3,(H2,15,16)(H,17,18)
InChIKeySYFGCASYKCRAIZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCc1ccc(cc1)Cc2c(nc(s2)N)C(=O)O
CACTVS 3.385CCCc1ccc(Cc2sc(N)nc2C(O)=O)cc1
FormulaC14 H16 N2 O2 S
Name2-azanyl-5-[(4-propylphenyl)methyl]-1,3-thiazole-4-carboxylic acid
ChEMBL
DrugBank
ZINC
PDB chain8hxe Chain B Residue 303 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8hxe Discovery of 2-Aminothiazole-4-carboxylic Acids as Broad-Spectrum Metallo-beta-lactamase Inhibitors by Mimicking Carbapenem Hydrolysate Binding.
Resolution2.382 Å
Binding residue
(original residue number in PDB)		D88 H160 S185 S187 H225
Binding residue
(residue number reindexed from 1)		D87 H159 S184 S186 H224
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8hxe, PDBe:8hxe, PDBj:8hxe
PDBsum8hxe
PubMed37791640
UniProtP52700|BLA1_STEMA Metallo-beta-lactamase L1 type 3

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