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TitleAn Ion-Pair Induced Intermediate Complex Captured in Class D Carbapenemase Reveals Chloride Ion as a Janus Effector Modulating Activity
Journal, issue, pagesAcs Cent. Sci., Year 2023
Publish dateMar 4, 2021 (structure data deposition date)
AuthorsZhou, Q. / Catalan, P. / Bell, H. / Baumann, P. / Cooke, R. / Evans, R. / Yang, J. / Zhang, Z. / Zappala, D. / Zhang, Y. ...Zhou, Q. / Catalan, P. / Bell, H. / Baumann, P. / Cooke, R. / Evans, R. / Yang, J. / Zhang, Z. / Zappala, D. / Zhang, Y. / Blackburn, G.M. / He, Y. / Jin, Y.
External linksAcs Cent. Sci. / Search PubMed
MethodsX-ray diffraction
Resolution1.6 - 2.32 Å
Structure data

PDB-7nrj:
OXA-48 with carbamylated Lys73 in complex with iodide ions at neutral pH
Method: X-RAY DIFFRACTION / Resolution: 1.67 Å

PDB-7o5n:
OXA-48 with decarbamylated Lys73 in complex with avibactam at pH 8.0
Method: X-RAY DIFFRACTION / Resolution: 1.6 Å

PDB-7o5t:
OXA-48 with carbamylated Lys73 in complex with bromide ions at neutral pH
Method: X-RAY DIFFRACTION / Resolution: 1.81 Å

PDB-7o9n:
OXA-48 with carbamylated Lys73 in complex with bicarbonate ions at neutral pH
Method: X-RAY DIFFRACTION / Resolution: 1.97 Å

PDB-7peh:
Apo OXA-48 with fully carbamylated Lys73 at pH 7.5
Method: X-RAY DIFFRACTION / Resolution: 1.92 Å

PDB-7pei:
OXA-48_E185A/R186A/R206A with carbamylated Lys73 in complex with chloride ions at neutral pH
Method: X-RAY DIFFRACTION / Resolution: 1.9 Å

PDB-7pep:
Crystal Structure of a Class D Carbapenemase Complexed with Hydrolyzed Imipenem
Method: X-RAY DIFFRACTION / Resolution: 1.7 Å

PDB-7pfn:
Acetyllysine73-incorporated OXA-48 complexed with imipenem in both active and inactive acyl-enzyme intermediates
Method: X-RAY DIFFRACTION / Resolution: 1.8 Å

PDB-7pgo:
OXA-48_R250A with carbamylated Lys73 with bromide ions bound at neutral pH
Method: X-RAY DIFFRACTION / Resolution: 1.85 Å

PDB-7pse:
Acetyllysine73-incorporated OXA-48 complexed with oxacillin
Method: X-RAY DIFFRACTION / Resolution: 2.32 Å

PDB-7psf:
Crystal Structure of a Class D Carbapenemase Complexed with Imipenem
Method: X-RAY DIFFRACTION / Resolution: 2.1 Å

PDB-7q14:
Acetyllysine73-incorporated OXA-48 complexed with imipenem and bromide ions in both active and inactive acyl-enzyme intermediates
Method: X-RAY DIFFRACTION / Resolution: 2.15 Å

Chemicals

ChemComp-1BO:
1-BUTANOL

ChemComp-IOD:
IODIDE ION

ChemComp-GOL:
GLYCEROL

ChemComp-HOH:
WATER

ChemComp-NXL:
(2S,5R)-1-formyl-5-[(sulfooxy)amino]piperidine-2-carboxamide / antibiotic, inhibitor*YM

ChemComp-CL:
Unknown entry

ChemComp-BR:
BROMIDE ION

ChemComp-BCT:
BICARBONATE ION / pH buffer*YM

ChemComp-SO4:
SULFATE ION

ChemComp-HIW:
(2R,4S)-2-[(1S,2R)-1-carboxy-2-hydroxypropyl]-4-[(2-{[(Z)-iminomethyl]amino}ethyl)sulfanyl]-3,4-dihydro-2H-pyrrole-5-ca

ChemComp-ID1:
Imipenem / antibiotic*YM

ChemComp-PO4:
PHOSPHATE ION

ChemComp-1S6:
(2R,4S)-5,5-dimethyl-2-[(1R)-1-{[(5-methyl-3-phenyl-1,2-oxazol-4-yl)carbonyl]amino}-2-oxoethyl]-1,3-thiazolidine-4-carb / antibiotic*YM

Source
  • klebsiella pneumoniae (bacteria)
KeywordsHYDROLASE / OXA / apo / iodide / Avibactam / chloride / bromide / Bicarbonate / interface mutant / Imipenem / Oxacillin / K73ALY

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