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Structure paper

TitleTime-resolved crystallography of boric acid binding to the active site serine of the beta-lactamase CTX-M-14 and subsequent 1,2-diol esterification.
Journal, issue, pagesCommun Chem, Vol. 7, Page 152-152, Year 2024
Publish dateJun 11, 2023 (structure data deposition date)
AuthorsPrester, A. / Perbandt, M. / Galchenkova, M. / Oberthuer, D. / Werner, N. / Henkel, A. / Maracke, J. / Yefanov, O. / Hakanpaa, J. / Pompidor, G. ...Prester, A. / Perbandt, M. / Galchenkova, M. / Oberthuer, D. / Werner, N. / Henkel, A. / Maracke, J. / Yefanov, O. / Hakanpaa, J. / Pompidor, G. / Meyer, J. / Chapman, H. / Aepfelbacher, M. / Hinrichs, W. / Rohde, H. / Betzel, C.
External linksCommun Chem / PubMed:38969718
MethodsX-ray diffraction
Resolution1 - 2.04 Å
Structure data

PDB-8pc9:
Structure of serine-beta-lactamase CTX-M-14 following the time-resolved active site binding of boric acid, 0 ms - native.
Method: X-RAY DIFFRACTION / Resolution: 1.4 Å

PDB-8pca:
Structure of serine-beta-lactamase CTX-M-14 following the time-resolved active site binding of boric acid, 50 ms
Method: X-RAY DIFFRACTION / Resolution: 1.58 Å

PDB-8pcb:
Structure of serine-beta-lactamase CTX-M-14 following the time-resolved active site binding of boric acid, 80 ms
Method: X-RAY DIFFRACTION / Resolution: 1.69 Å

PDB-8pcc:
Structure of serine-beta-lactamase CTX-M-14 following the time-resolved active site binding of boric acid, 100 ms
Method: X-RAY DIFFRACTION / Resolution: 2.04 Å

PDB-8pcd:
Structure of serine-beta-lactamase CTX-M-14 following the time-resolved active site binding of boric acid, 150 ms
Method: X-RAY DIFFRACTION / Resolution: 1.97 Å

PDB-8pce:
Structure of serine-beta-lactamase CTX-M-14 following the time-resolved active site binding of boric acid, 250 ms
Method: X-RAY DIFFRACTION / Resolution: 1.65 Å

PDB-8pcf:
Structure of serine-beta-lactamase CTX-M-14 following the time-resolved active site binding of boric acid, 500 ms
Method: X-RAY DIFFRACTION / Resolution: 1.53 Å

PDB-8pcg:
Structure of serine-beta-lactamase CTX-M-14 following the time-resolved active site binding of boric acid, 2000 ms
Method: X-RAY DIFFRACTION / Resolution: 1.51 Å

PDB-8pci:
Structure of serine-beta-lactamase CTX-M-14 following the time-resolved active site binding of boric acid, 5000 ms
Method: X-RAY DIFFRACTION / Resolution: 1.5 Å

PDB-8pcj:
Structure of serine-beta-lactamase CTX-M-14 following the time-resolved active site binding of boric acid, 10000 ms
Method: X-RAY DIFFRACTION / Resolution: 1.65 Å

PDB-8pck:
Structure of serine-beta-lactamase CTX-M-14 following the time-resolved active site binding of boric acid and subsequent glycerol-boric acid-ester formation, 0 ms
Method: X-RAY DIFFRACTION / Resolution: 1.53 Å

PDB-8pcl:
Structure of serine-beta-lactamase CTX-M-14 following the time-resolved active site binding of boric acid and subsequent glycerol-boric acid-ester formation, 50 ms
Method: X-RAY DIFFRACTION / Resolution: 1.6 Å

PDB-8pcm:
Structure of serine-beta-lactamase CTX-M-14 following the time-resolved active site binding of boric acid and subsequent glycerol-boric acid-ester formation, 80 ms
Method: X-RAY DIFFRACTION / Resolution: 1.84 Å

PDB-8pcn:
Structure of serine-beta-lactamase CTX-M-14 following the time-resolved active site binding of boric acid and subsequent glycerol-boric acid-ester formation, 100 ms
Method: X-RAY DIFFRACTION / Resolution: 1.9 Å

PDB-8pco:
Structure of serine-beta-lactamase CTX-M-14 following the time-resolved active site binding of boric acid and subsequent glycerol-boric acid-ester formation, 150 ms
Method: X-RAY DIFFRACTION / Resolution: 1.55 Å

PDB-8pcp:
Structure of serine-beta-lactamase CTX-M-14 following the time-resolved active site binding of boric acid and subsequent glycerol-boric acid-ester formation, 250 ms
Method: X-RAY DIFFRACTION / Resolution: 1.76 Å

PDB-8pcq:
Structure of serine-beta-lactamase CTX-M-14 following the time-resolved active site binding of boric acid and subsequent glycerol-boric acid-ester formation, 500 ms
Method: X-RAY DIFFRACTION / Resolution: 1.55 Å

PDB-8pcr:
Structure of serine-beta-lactamase CTX-M-14 following the time-resolved active site binding of boric acid and subsequent glycerol-boric acid-ester formation, 750 ms
Method: X-RAY DIFFRACTION / Resolution: 1.7 Å

PDB-8pcs:
Structure of serine-beta-lactamase CTX-M-14 following the time-resolved active site binding of boric acid and subsequent glycerol-boric acid-ester formation, 1250 ms
Method: X-RAY DIFFRACTION / Resolution: 1.67 Å

PDB-8pct:
Structure of serine-beta-lactamase CTX-M-14 following the time-resolved active site binding of boric acid and subsequent glycerol-boric acid-ester formation, 2500 ms
Method: X-RAY DIFFRACTION / Resolution: 1.55 Å

PDB-8pcu:
Structure of serine-beta-lactamase CTX-M-14 following the time-resolved active site binding of boric acid and subsequent glycerol-boric acid-ester formation, 5000 ms
Method: X-RAY DIFFRACTION / Resolution: 1.5 Å

PDB-8pcv:
Structure of serine-beta-lactamase CTX-M-14 following the time-resolved active site binding of boric acid and subsequent glycerol-boric acid-ester formation, 10000 ms
Method: X-RAY DIFFRACTION / Resolution: 1.58 Å

PDB-8r7m:
CTX-M14 in complex with boric acid and 1,2-diol boric ester
Method: X-RAY DIFFRACTION / Resolution: 1 Å

Chemicals

ChemComp-SO4:
SULFATE ION

ChemComp-HOH:
WATER

ChemComp-BO4:
BORATE ION

ChemComp-YCH:
[(4~{S})-2-oxidanyl-1,3,2-dioxaborolan-4-yl]methanol

ChemComp-BO3:
BORIC ACID

ChemComp-GOL:
GLYCEROL

ChemComp-NA:
Unknown entry

Source
  • klebsiella pneumoniae (bacteria)
KeywordsHYDROLASE / catalytic activity / beta-lactamase activity / hydrolase activity / inhibitor / time-resolved / tape drive / Lactamase

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