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Structure paper

TitleDiscovery of 2-Aminothiazole-4-carboxylic Acids as Broad-Spectrum Metallo-beta-lactamase Inhibitors by Mimicking Carbapenem Hydrolysate Binding.
Journal, issue, pagesJ. Med. Chem., Vol. 66, Page 13746-13767, Year 2023
Publish dateJan 4, 2023 (structure data deposition date)
AuthorsYan, Y.H. / Zhang, T.T. / Li, R. / Wang, S.Y. / Wei, L.L. / Wang, X.Y. / Zhu, K.R. / Li, S.R. / Liang, G.Q. / Yang, Z.B. ...Yan, Y.H. / Zhang, T.T. / Li, R. / Wang, S.Y. / Wei, L.L. / Wang, X.Y. / Zhu, K.R. / Li, S.R. / Liang, G.Q. / Yang, Z.B. / Yang, L.L. / Qin, S. / Li, G.B.
External linksJ. Med. Chem. / PubMed:37791640
MethodsX-ray diffraction
Resolution1.35 - 2.603 Å
Structure data

PDB-8hx5:
Crystal structure of B1 VIM-2 MBL in complex with 2-amino-5-(4-methoxybenzyl)thiazole-4-carboxylic acid
Method: X-RAY DIFFRACTION / Resolution: 2.6 Å

PDB-8hxe:
Crystal structure of B3 L1 MBL in complex with 2-amino-5-(4-propylbenzyl)thiazole-4-carboxylic acid
Method: X-RAY DIFFRACTION / Resolution: 2.382 Å

PDB-8hxi:
Crystal structure of B3 L1 MBL in complex with 2-amino-5-(4-isopropylbenzyl)thiazole-4-carboxylic acid
Method: X-RAY DIFFRACTION / Resolution: 1.81 Å

PDB-8hxn:
Crystal structure of B2 Sfh-I MBL in complex with 2-amino-5-(4-(but-3-en-1-yloxy)benzyl)thiazole-4-carboxylic acid
Method: X-RAY DIFFRACTION / Resolution: 1.35 Å

PDB-8hxo:
Crystal structure of B1 VIM-2 MBL in complex with 2-amino-5-isobutylthiazole-4-carboxylic acid
Method: X-RAY DIFFRACTION / Resolution: 1.902 Å

PDB-8hxp:
Crystal structure of B1 VIM-2 MBL in complex with 2-amino-5-(but-3-en-1-yl)thiazole-4-carboxylic acid
Method: X-RAY DIFFRACTION / Resolution: 1.94 Å

PDB-8hxu:
Crystal structure of B1 VIM-2 MBL in complex with 2-amino-5-pentylthiazole-4-carboxylic acid
Method: X-RAY DIFFRACTION / Resolution: 1.945 Å

PDB-8hxv:
Crystal structure of B1 VIM-2 MBL in complex with 2-amino-5-hexylthiazole-4-carboxylic acid
Method: X-RAY DIFFRACTION / Resolution: 2.603 Å

PDB-8hxw:
Crystal structure of B1 VIM-2 MBL in complex with 2-amino-5-heptylthiazole-4-carboxylic acid
Method: X-RAY DIFFRACTION / Resolution: 2.39 Å

PDB-8hy1:
Crystal structure of B1 VIM-2 MBL in complex with 2-amino-5-(thiophen-2-ylmethyl)thiazole-4-carboxylic acid
Method: X-RAY DIFFRACTION / Resolution: 1.937 Å

PDB-8hy2:
Crystal structure of B1 VIM-2 MBL in complex with 2-amino-5-phenethylthiazole-4-carboxylic acid
Method: X-RAY DIFFRACTION / Resolution: 2 Å

PDB-8hy6:
Crystal structure of B1 NDM-1 MBL in complex with 2-amino-5-phenethylthiazole-4-carboxylic acid
Method: X-RAY DIFFRACTION / Resolution: 1.4 Å

PDB-8hyd:
Crystal structure of B1 VIM-2 MBL in complex with 2-amino-5-(2-(thiophen-2-yl)ethyl)thiazole-4-carboxylic acid
Method: X-RAY DIFFRACTION / Resolution: 1.71 Å

PDB-8jao:
Crystal structure of B1 IMP-1 MBL in complex with 2-amino-5-phenethylthiazole-4-carboxylic acid
Method: X-RAY DIFFRACTION / Resolution: 2.194 Å

Chemicals

ChemComp-ZN:
Unknown entry

ChemComp-4YJ:
2-azanyl-5-[(4-methoxyphenyl)methyl]-1,3-thiazole-4-carboxylic acid

ChemComp-HOH:
WATER

ChemComp-51I:
2-azanyl-5-[(4-propylphenyl)methyl]-1,3-thiazole-4-carboxylic acid

ChemComp-SCN:
THIOCYANATE ION

ChemComp-5A5:
2-azanyl-5-[(4-propan-2-ylphenyl)methyl]-1,3-thiazole-4-carboxylic acid

ChemComp-GOL:
GLYCEROL

ChemComp-5I6:
2-azanyl-5-[(4-but-3-enoxyphenyl)methyl]-1,3-thiazole-4-carboxylic acid

ChemComp-EOH:
ETHANOL

ChemComp-5IY:
2-azanyl-5-(2-methylpropyl)-1,3-thiazole-4-carboxylic acid

ChemComp-5YT:
2-azanyl-5-but-3-enyl-1,3-thiazole-4-carboxylic acid

ChemComp-5Z2:
2-azanyl-5-pentyl-1,3-thiazole-4-carboxylic acid

ChemComp-FMT:
FORMIC ACID

ChemComp-5ZD:
2-azanyl-5-hexyl-1,3-thiazole-4-carboxylic acid

ChemComp-5ZR:
2-azanyl-5-heptyl-1,3-thiazole-4-carboxylic acid

ChemComp-5ZU:
2-azanyl-5-(thiophen-2-ylmethyl)-1,3-thiazole-4-carboxylic acid

ChemComp-5ZX:
2-azanyl-5-(2-phenylethyl)-1,3-thiazole-4-carboxylic acid

ChemComp-60J:
2-azanyl-5-(2-thiophen-2-ylethyl)-1,3-thiazole-4-carboxylic acid

Source
  • pseudomonas aeruginosa (bacteria)
  • stenotrophomonas maltophilia (bacteria)
  • serratia fonticola (bacteria)
  • klebsiella pneumoniae (bacteria)
KeywordsHYDROLASE / Beta-lactamase class B VIM-2 / Beta-lactamase class B L1 / Beta-lactamase class B Sfh-I / Beta-lactamase class B NDM-1 / Beta-lactamase class B IMP-1

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