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Structure paper

TitleHeteroaryl Phosphonates as Noncovalent Inhibitors of Both Serine- and Metallocarbapenemases.
Journal, issue, pagesJ. Med. Chem., Vol. 62, Page 8480-8496, Year 2019
Publish dateApr 11, 2018 (structure data deposition date)
AuthorsPemberton, O.A. / Jaishankar, P. / Akhtar, A. / Adams, J.L. / Shaw, L.N. / Renslo, A.R. / Chen, Y.
External linksJ. Med. Chem. / PubMed:31483651
MethodsX-ray diffraction
Resolution1.1 - 2.1 Å
Structure data

PDB-6d15:
Crystal structure of KPC-2 complexed with compound 1
Method: X-RAY DIFFRACTION / Resolution: 1.3 Å

PDB-6d16:
Crystal structure of KPC-2 complexed with compound 2
Method: X-RAY DIFFRACTION / Resolution: 1.4 Å

PDB-6d17:
Crystal structure of KPC-2 complexed with compound 3
Method: X-RAY DIFFRACTION / Resolution: 1.45 Å

PDB-6d18:
Crystal structure of KPC-2 complexed with compound 6
Method: X-RAY DIFFRACTION / Resolution: 1.35 Å

PDB-6d19:
Crystal structure of KPC-2 complexed with compound 9
Method: X-RAY DIFFRACTION / Resolution: 1.45 Å

PDB-6d1a:
Crystal structure of NDM-1 complexed with compound 1
Method: X-RAY DIFFRACTION / Resolution: 1.25 Å

PDB-6d1b:
Crystal structure of NDM-1 complexed with compound 2
Method: X-RAY DIFFRACTION / Resolution: 1.25 Å

PDB-6d1c:
Crystal structure of NDM-1 complexed with compound 3
Method: X-RAY DIFFRACTION / Resolution: 1.25 Å

PDB-6d1d:
Crystal structure of NDM-1 complexed with compound 6
Method: X-RAY DIFFRACTION / Resolution: 1.4 Å

PDB-6d1e:
Crystal structure of NDM-1 complexed with compound 7
Method: X-RAY DIFFRACTION / Resolution: 1.15 Å

PDB-6d1f:
Crystal structure of NDM-1 complexed with compound 8
Method: X-RAY DIFFRACTION / Resolution: 1.15 Å

PDB-6d1g:
Crystal structure of NDM-1 complexed with compound 9
Method: X-RAY DIFFRACTION / Resolution: 1.15 Å

PDB-6d1h:
Crystal structure of NDM-1 complexed with compound 11
Method: X-RAY DIFFRACTION / Resolution: 1.25 Å

PDB-6d1i:
Crystal structure of NDM-1 complexed with compound 12
Method: X-RAY DIFFRACTION / Resolution: 1.1 Å

PDB-6d1j:
Crystal structure of NDM-1 complexed with compound 13
Method: X-RAY DIFFRACTION / Resolution: 1.15 Å

PDB-6d1k:
Crystal structure of NDM-1 complexed with compound 14
Method: X-RAY DIFFRACTION / Resolution: 1.2 Å

PDB-6dd0:
Crystal structure of VIM-2 complexed with compound 8
Method: X-RAY DIFFRACTION / Resolution: 1.5 Å

PDB-6dd1:
Crystal structure of VIM-2 complexed with compound 14
Method: X-RAY DIFFRACTION / Resolution: 1.7 Å

PDB-6ny7:
Crystal Structure of NDM-1 D199N with Compound 16
Method: X-RAY DIFFRACTION / Resolution: 1.4 Å

PDB-6o3r:
Crystal Structure of NDM-1 D199N with Compound 7
Method: X-RAY DIFFRACTION / Resolution: 1.3 Å

PDB-6o5t:
Crystal Structure of VIM-2 with Compound 16
Method: X-RAY DIFFRACTION / Resolution: 2.1 Å

Chemicals

ChemComp-TWB:
[(6,7-dimethyl-2-oxo-2H-1-benzopyran-4-yl)methyl]phosphonic acid

ChemComp-GOL:
GLYCEROL

ChemComp-HOH:
WATER

ChemComp-FUJ:
[(7-methoxy-2-oxo-2H-1-benzopyran-4-yl)methyl]phosphonic acid

ChemComp-VKE:
[(6-oxo-2H,6H-[1,3]dioxolo[4,5-g][1]benzopyran-8-yl)methyl]phosphonic acid

ChemComp-GTV:
[(5,7-dimethyl-2-oxo-2H-1-benzopyran-4-yl)methyl]phosphonic acid

ChemComp-YKG:
[(5-bromo-7-methyl-2-oxo-2H-1-benzopyran-4-yl)methyl]phosphonic acid

ChemComp-ZN:
Unknown entry

ChemComp-ACT:
ACETATE ION

ChemComp-XJE:
[(5-methoxy-7-methyl-2-oxo-2H-1-benzopyran-4-yl)methyl]phosphonic acid

ChemComp-P9T:
[(5,7-difluoro-2-oxo-2H-1-benzopyran-4-yl)methyl]phosphonic acid

ChemComp-KED:
[(2-oxo-1,2-dihydroquinolin-4-yl)methyl]phosphonic acid

ChemComp-T6Z:
[(1-methyl-2-oxo-1,2-dihydroquinolin-4-yl)methyl]phosphonic acid

ChemComp-7SX:
[(5,7-dimethyl-2-oxo-1,2-dihydroquinolin-4-yl)methyl]phosphonic acid

ChemComp-M3Q:
[(quinolin-8-yl)methyl]phosphonic acid

ChemComp-L8J:
[(5,7-dibromo-2-oxo-1,2-dihydroquinolin-4-yl)methyl]phosphonic acid

Source
  • klebsiella pneumoniae (bacteria)
  • pseudomonas aeruginosa (bacteria)
KeywordsHYDROLASE/HYDROLASE inhibitor / beta-lactamase / carbapenemase / phosphonate / inhibitor / HYDROLASE / HYDROLASE-HYDROLASE inhibitor complex / complex / HYDROLASE/INHIBITOR / HYDROLASE-INHIBITOR complex

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