5A87
 
 | | Crystal structure of the metallo-beta-lactamase VIM-5 | | Descriptor: | GLYCEROL, METALLO-BETA-LACTAMASE VIM-5, ZINC ION | | Authors: | Brem, J, Duzgun, A.O, McDonough, M.A, Schofield, C.J. | | Deposit date: | 2015-07-13 | | Release date: | 2015-12-23 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Comparison of Verona Integron-Borne Metallo-beta-Lactamase (VIM) Variants Reveals Differences in Stability and Inhibition Profiles.
Antimicrob. Agents Chemother., 60, 2015
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6I30
 | | Crystal structure of the AmpC from Pseudomonas aeruginosa with 1C | | Descriptor: | (3R)-3-(cyclohexylcarbonylamino)-2-oxidanyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid, Class C beta-lactamase PDC-301 | | Authors: | Brem, J, Cahill, S.T, McDonough, M.A, Schofield, C.J. | | Deposit date: | 2018-11-02 | | Release date: | 2019-02-20 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.21 Å) | | Cite: | Studies on the inhibition of AmpC and other beta-lactamases by cyclic boronates.
Biochim Biophys Acta Gen Subj, 1863, 2019
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5J8X
 | | CRYSTAL STRUCTURE OF E. COLI PBP5 WITH 2C | | Descriptor: | (4~{R})-4-[[4-(aminomethyl)phenyl]carbonylamino]-3,3-bis(oxidanyl)-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(10),6,8-triene-10-carboxylic acid, D-alanyl-D-alanine carboxypeptidase DacA | | Authors: | Brem, J, Cain, R, McDonough, M.A, Clifton, I.J, Fishwick, C.W.G, Schofield, C.J. | | Deposit date: | 2016-04-08 | | Release date: | 2016-08-17 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.53 Å) | | Cite: | Structural basis of metallo-beta-lactamase, serine-beta-lactamase and penicillin-binding protein inhibition by cyclic boronates.
Nat Commun, 7, 2016
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5FQ9
 | | Crystal structure of the OXA10 with 1C | | Descriptor: | (3R)-3-(cyclohexylcarbonylamino)-2-oxidanyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid, ACETATE ION, BETA-LACTAMASE OXA-10, ... | | Authors: | Brem, J, McDonough, M.A, Cain, R, Clifton, I, Fishwick, C.W.G, Schofield, C.J. | | Deposit date: | 2015-12-08 | | Release date: | 2016-08-17 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Structural basis of metallo-beta-lactamase, serine-beta-lactamase and penicillin-binding protein inhibition by cyclic boronates.
Nat Commun, 7, 2016
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4TYT
 | | Crystal Structure of BcII metallo-beta-lactamase in complex with ML302F | | Descriptor: | (2Z)-2-sulfanyl-3-(2,3,6-trichlorophenyl)prop-2-enoic acid, Beta-lactamase 2, GLYCEROL, ... | | Authors: | Brem, J, van Berkel, S.S, McDonough, M.A, Schofield, C.J. | | Deposit date: | 2014-07-09 | | Release date: | 2014-11-26 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.799 Å) | | Cite: | Rhodanine hydrolysis leads to potent thioenolate mediated metallo-beta-lactamase inhibition.
Nat.Chem., 6, 2014
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5FQC
 | | Crystal structure of the metallo-beta-lactamase VIM-2 with 2C | | Descriptor: | (4~{R})-4-[[4-(aminomethyl)phenyl]carbonylamino]-3,3-bis(oxidanyl)-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(10),6,8-triene-10-carboxylic acid, BETA-LACTAMASE, DIMETHYL SULFOXIDE, ... | | Authors: | Brem, J, Cain, R, McDonough, M.A, Clifton, I.J, Fishwick, C.W.G, Schofield, C.J. | | Deposit date: | 2015-12-08 | | Release date: | 2016-08-17 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.449 Å) | | Cite: | Structural basis of metallo-beta-lactamase, serine-beta-lactamase and penicillin-binding protein inhibition by cyclic boronates.
Nat Commun, 7, 2016
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6RTN
 | | Crystal structure of OXA-10 with VNRX-5133 | | Descriptor: | (3~{R})-3-[2-[4-(2-azanylethylamino)cyclohexyl]ethanoylamino]-2-oxidanyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid, Beta-lactamase OXA-10, CHLORIDE ION | | Authors: | Brem, J, Schofield, C. | | Deposit date: | 2019-05-24 | | Release date: | 2019-09-11 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.17 Å) | | Cite: | Bicyclic Boronate VNRX-5133 Inhibits Metallo- and Serine-beta-Lactamases.
J.Med.Chem., 62, 2019
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5MMY
 | | Crystal structure of OXA10 with HEPES | | Descriptor: | 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Beta-lactamase OXA-10, ... | | Authors: | Brem, J. | | Deposit date: | 2016-12-12 | | Release date: | 2017-07-12 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | (13)C-Carbamylation as a mechanistic probe for the inhibition of class D beta-lactamases by avibactam and halide ions.
Org. Biomol. Chem., 15, 2017
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5MOX
 | | OXA-10 Avibactam complex with bound CO2 | | Descriptor: | (2S,5R)-1-formyl-5-[(sulfooxy)amino]piperidine-2-carboxamide, Beta-lactamase OXA-10, CARBON DIOXIDE, ... | | Authors: | Brem, J. | | Deposit date: | 2016-12-14 | | Release date: | 2017-07-12 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.41 Å) | | Cite: | (13)C-Carbamylation as a mechanistic probe for the inhibition of class D beta-lactamases by avibactam and halide ions.
Org. Biomol. Chem., 15, 2017
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5MNU
 | | OXA-10 Avibactam complex with bound bromide | | Descriptor: | (2S,5R)-1-formyl-5-[(sulfooxy)amino]piperidine-2-carboxamide, BROMIDE ION, Beta-lactamase OXA-10, ... | | Authors: | Brem, J, McDonough, M, Clifton, I. | | Deposit date: | 2016-12-13 | | Release date: | 2017-07-12 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.56 Å) | | Cite: | (13)C-Carbamylation as a mechanistic probe for the inhibition of class D beta-lactamases by avibactam and halide ions.
Org. Biomol. Chem., 15, 2017
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5MOZ
 | | OXA-10 Avibactam complex with bound Iodide | | Descriptor: | (2S,5R)-1-formyl-5-[(sulfooxy)amino]piperidine-2-carboxamide, Beta-lactamase OXA-10, CHLORIDE ION, ... | | Authors: | Brem, J. | | Deposit date: | 2016-12-15 | | Release date: | 2017-07-12 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.34 Å) | | Cite: | (13)C-Carbamylation as a mechanistic probe for the inhibition of class D beta-lactamases by avibactam and halide ions.
Org. Biomol. Chem., 15, 2017
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6RRM
 | | Crystal structure of LdtMt2 from Mycobacterium tuberculosis bound to Ebselen | | Descriptor: | 1,2-ETHANEDIOL, AMMONIUM ION, GLYCEROL, ... | | Authors: | Brem, J, Lohans, C, Schofield, C. | | Deposit date: | 2019-05-20 | | Release date: | 2019-08-14 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.64 Å) | | Cite: | Targeting the Mycobacterium tuberculosis transpeptidase LdtMt2with cysteine-reactive inhibitors including ebselen.
Chem.Commun.(Camb.), 55, 2019
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6RGS
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6RJ7
 | | Crystal structure of the 19F labelled OXA-48 | | Descriptor: | Beta-lactamase, CALCIUM ION, CHLORIDE ION | | Authors: | Brem, J, Lohans, C, Schofield, C. | | Deposit date: | 2019-04-26 | | Release date: | 2019-07-31 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.73002231 Å) | | Cite: | 19F NMR Monitoring of Reversible Protein Post-Translational Modifications: Class D beta-Lactamase Carbamylation and Inhibition.
Chemistry, 25, 2019
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6RLG
 | | Crystal structure of LdtMt2 from Mycobacterium tuberculosis | | Descriptor: | 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, L,D-transpeptidase 2, ... | | Authors: | Brem, J, Lohans, C, Schofield, C. | | Deposit date: | 2019-05-02 | | Release date: | 2019-08-14 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.51000178 Å) | | Cite: | Targeting the Mycobacterium tuberculosis transpeptidase LdtMt2with cysteine-reactive inhibitors including ebselen.
Chem.Commun.(Camb.), 55, 2019
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7AFX
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7AEZ
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7AFY
 | | Crystal structure of the metallo-beta-lactamase VIM1 with 1306 | | Descriptor: | 3-[3-chloranyl-4-(methylsulfonylmethyl)phenyl]-7-propan-2-yl-1~{H}-indole-2-carboxylic acid, Beta-lactamase VIM-1, SODIUM ION, ... | | Authors: | Brem, J, Schofield, C.J. | | Deposit date: | 2020-09-21 | | Release date: | 2021-10-06 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.105 Å) | | Cite: | Crystal structure of the metallo-beta-lactamase VIM2 with 139
To Be Published
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4V0H
 | | Human metallo beta lactamase domain containing protein 1 (hMBLAC1) | | Descriptor: | FE (III) ION, GLYCEROL, METALLO-BETA-LACTAMASE DOMAIN-CONTAINING PROTEIN 1 1 | | Authors: | Pettinati, I, McDonough, M.A, Brem, J, Schofield, C.J. | | Deposit date: | 2014-09-16 | | Release date: | 2016-01-13 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Biosynthesis of histone messenger RNA employs a specific 3' end endonuclease.
Elife, 7, 2018
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5T66
 | | Crystal Structure of CTX-M-15 with 1C | | Descriptor: | (3R)-3-(cyclohexylcarbonylamino)-2-oxidanyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid, Beta-lactamase | | Authors: | Cahill, S.T, Brem, J, McDonough, M.A, Schofield, C.J. | | Deposit date: | 2016-09-01 | | Release date: | 2017-02-15 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.951 Å) | | Cite: | Cyclic Boronates Inhibit All Classes of beta-Lactamases.
Antimicrob. Agents Chemother., 61, 2017
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6ZAK
 | | Room temperature XFEL Isopenicillin N synthase structure in complex with the Fe(IV)=O mimic VO and ACV. | | Descriptor: | Isopenicillin N synthase, L-D-(A-AMINOADIPOYL)-L-CYSTEINYL-D-VALINE, SULFATE ION, ... | | Authors: | Rabe, P, Kamps, J.J.A.G, Sutherlin, K, Pharm, C, McDonough, M.A, Leissing, T.M, Aller, P, Butryn, A, Linyard, J, Lang, P, Brem, J, Fuller, F.D, Batyuk, A, Hunter, M.S, Pettinati, I, Clifton, I.J, Alonso-Mori, R, Gul, S, Young, I, Kim, I, Bhowmick, A, ORiordan, L, Brewster, A.S, Claridge, T.D.W, Sauter, N.K, Yachandra, V, Yano, J, Kern, J.F, Orville, A.M, Schofield, C.J. | | Deposit date: | 2020-06-05 | | Release date: | 2022-01-12 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.54 Å) | | Cite: | Room temperature XFEL Isopenicillin N synthase structure in complex with the Fe(IV)=O mimic VO and ACV.
To Be Published
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6ZAI
 | | Room temperature XFEL Isopenicillin N synthase structure in complex with Fe, O2 and ACV after exposure to dioxygen for 1600ms. | | Descriptor: | FE (II) ION, Isopenicillin N synthase, L-D-(A-AMINOADIPOYL)-L-CYSTEINYL-D-VALINE, ... | | Authors: | Rabe, P, Kamps, J.J.A.G, Sutherlin, K, Pharm, C, McDonough, M.A, Leissing, T.M, Aller, P, Butryn, A, Linyard, J, Lang, P, Brem, J, Fuller, F.D, Batyuk, A, Hunter, M.S, Pettinati, I, Clifton, I.J, Alonso-Mori, R, Gul, S, Young, I, Kim, I, Bhowmick, A, ORiordan, L, Brewster, A.S, Claridge, T.D.W, Sauter, N.K, Yachandra, V, Yano, J, Kern, J.F, Orville, A.M, Schofield, C.J. | | Deposit date: | 2020-06-05 | | Release date: | 2021-06-09 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.5501 Å) | | Cite: | X-ray free-electron laser studies reveal correlated motion during isopenicillin N synthase catalysis.
Sci Adv, 7, 2021
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6ZAE
 | | Room temperature XFEL Isopenicillin N synthase structure in complex with Fe and ACV under anaerobic conditions. | | Descriptor: | FE (II) ION, Isopenicillin N synthase, L-D-(A-AMINOADIPOYL)-L-CYSTEINYL-D-VALINE, ... | | Authors: | Rabe, P, Kamps, J.J.A.G, Sutherlin, K, Pharm, C, McDonough, M.A, Leissing, T.M, Aller, P, Butryn, A, Linyard, J, Lang, P, Brem, J, Fuller, F.D, Batyuk, A, Hunter, M.S, Pettinati, I, Clifton, I.J, Alonso-Mori, R, Gul, S, Young, I, Kim, I, Bhowmick, A, ORiordan, L, Brewster, A.S, Claridge, T.D.W, Sauter, N.K, Yachandra, V, Yano, J, Kern, J.F, Orville, A.M, Schofield, C.J. | | Deposit date: | 2020-06-05 | | Release date: | 2021-06-09 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | X-ray free-electron laser studies reveal correlated motion during isopenicillin N synthase catalysis.
Sci Adv, 7, 2021
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6ZAQ
 | | Room temperature XFEL Isopenicillin N synthase structure in complex with Fe and IPN after dioxygen exposure | | Descriptor: | FE (II) ION, ISOPENICILLIN N, Isopenicillin N synthase, ... | | Authors: | Rabe, P, Kamps, J.J.A.G, Sutherlin, K, Pharm, C, McDonough, M.A, Leissing, T.M, Aller, P, Butryn, A, Linyard, J, Lang, P, Brem, J, Fuller, F.D, Batyuk, A, Hunter, M.S, Pettinati, I, Clifton, I.J, Alonso-Mori, R, Gul, S, Young, I, Kim, I, Bhowmick, A, ORiordan, L, Brewster, A.S, Claridge, T.D.W, Sauter, N.K, Yachandra, V, Yano, J, Kern, J.F, Orville, A.M, Schofield, C.J. | | Deposit date: | 2020-06-05 | | Release date: | 2021-06-09 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | X-ray free-electron laser studies reveal correlated motion during isopenicillin N synthase catalysis.
Sci Adv, 7, 2021
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6ZAG
 | | Room temperature XFEL Isopenicillin N synthase structure in complex with Fe and ACV after exposure to dioxygen for 500ms. | | Descriptor: | FE (II) ION, Isopenicillin N synthase, L-D-(A-AMINOADIPOYL)-L-CYSTEINYL-D-VALINE, ... | | Authors: | Rabe, P, Kamps, J.J.A.G, Sutherlin, K, Pharm, C, McDonough, M.A, Leissing, T.M, Aller, P, Butryn, A, Linyard, J, Lang, P, Brem, J, Fuller, F.D, Batyuk, A, Hunter, M.S, Pettinati, I, Clifton, I.J, Alonso-Mori, R, Gul, S, Young, I, Kim, I, Bhowmick, A, ORiordan, L, Brewster, A.S, Claridge, T.D.W, Sauter, N.K, Yachandra, V, Yano, J, Kern, J.F, Orville, A.M, Schofield, C.J. | | Deposit date: | 2020-06-05 | | Release date: | 2021-06-09 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.4001 Å) | | Cite: | X-ray free-electron laser studies reveal correlated motion during isopenicillin N synthase catalysis.
Sci Adv, 7, 2021
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