7B3U
 
 | | OXA-10 beta-lactamase with covalent modification | | Descriptor: | Beta-lactamase OXA-10, DI(HYDROXYETHYL)ETHER, SODIUM ION, ... | | Authors: | Lang, P.A, Brem, J, Schofield, C.J. | | Deposit date: | 2020-12-01 | | Release date: | 2022-01-12 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.598 Å) | | Cite: | Studies on enmetazobactam clarify mechanisms of widely used beta-lactamase inhibitors.
Proc.Natl.Acad.Sci.USA, 119, 2022
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7B3S
 | | OXA-10 beta-lactamase with S67Dha modification | | Descriptor: | Beta-lactamase OXA-10, CARBON DIOXIDE, SODIUM ION, ... | | Authors: | Lang, P.A, Brem, J, Schofield, C.J. | | Deposit date: | 2020-12-01 | | Release date: | 2022-01-12 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Studies on enmetazobactam clarify mechanisms of widely used beta-lactamase inhibitors.
Proc.Natl.Acad.Sci.USA, 119, 2022
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7B3R
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6T5Y
 | | Crystal structure of AmpC from E.coli with Zidebactam (WCK 5107) | | Descriptor: | (2S,5R)-1-formyl-N'-[(3R)-piperidine-3-carbonyl]-5-[(sulfooxy)amino]piperidine-2-carbohydrazide, Beta-lactamase, CHLORIDE ION, ... | | Authors: | Lang, P.A, Leissing, T.M, Schofield, C.J, Brem, J. | | Deposit date: | 2019-10-17 | | Release date: | 2020-11-18 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Structural Investigations of the Inhibition of Escherichia coli AmpC beta-Lactamase by Diazabicyclooctanes.
Antimicrob.Agents Chemother., 65, 2021
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6T3D
 | | Crystal structure of AmpC from E.coli | | Descriptor: | 1,2-ETHANEDIOL, Beta-lactamase, CHLORIDE ION, ... | | Authors: | Lang, P.A, Leissing, T.M, Schofield, C.J, Brem, J. | | Deposit date: | 2019-10-10 | | Release date: | 2020-06-24 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Bicyclic Boronates as Potent Inhibitors of AmpC, the Class C beta-Lactamase from Escherichia coli .
Biomolecules, 10, 2020
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6TBW
 | | Crystal structure of AmpC from E.coli with Avibactam | | Descriptor: | (2S,5R)-1-formyl-5-[(sulfooxy)amino]piperidine-2-carboxamide, Beta-lactamase, CHLORIDE ION, ... | | Authors: | Lang, P.A, Leissing, T.M, Schofield, C.J, Brem, J. | | Deposit date: | 2019-11-04 | | Release date: | 2020-11-18 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.51 Å) | | Cite: | Structural Investigations of the Inhibition of Escherichia coli AmpC beta-Lactamase by Diazabicyclooctanes.
Antimicrob.Agents Chemother., 65, 2021
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6T35
 | | Crystal structure of AmpC from E.coli with Enmetazobactam (AAI-101) | | Descriptor: | Beta-lactamase, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Lang, P.A, Leissing, T.M, Schofield, C.J, Brem, J. | | Deposit date: | 2019-10-10 | | Release date: | 2020-11-18 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Studies on enmetazobactam clarify mechanisms of widely used beta-lactamase inhibitors.
Proc.Natl.Acad.Sci.USA, 119, 2022
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6T7L
 | | Crystal structure of AmpC from E.coli with Nacubactam (OP0595) | | Descriptor: | (2S,5R)-N-(2-aminoethoxy)-1-formyl-5-[(sulfooxy)amino]piperidine-2-carboxamide, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Beta-lactamase, ... | | Authors: | Lang, P.A, Leissing, T.M, Schofield, C.J, Brem, J. | | Deposit date: | 2019-10-22 | | Release date: | 2020-11-18 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.47 Å) | | Cite: | Structural Investigations of the Inhibition of Escherichia coli AmpC beta-Lactamase by Diazabicyclooctanes.
Antimicrob.Agents Chemother., 65, 2021
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6TPM
 | | Crystal structure of AmpC from E.coli with Relebactam (MK-7655) | | Descriptor: | (2S,5R)-1-formyl-N-(piperidin-4-yl)-5-[(sulfooxy)amino]piperidine-2-carboxamide, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Beta-lactamase, ... | | Authors: | Lang, P.A, Leissing, T.M, Schofield, C.J, Brem, J. | | Deposit date: | 2019-12-13 | | Release date: | 2020-11-25 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | Structural Investigations of the Inhibition of Escherichia coli AmpC beta-Lactamase by Diazabicyclooctanes.
Antimicrob.Agents Chemother., 65, 2021
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6YEN
 | | Crystal structure of AmpC from E. coli with Taniborbactam (VNRX-5133) | | Descriptor: | (10aR)-2-(((1r,4R)-4-((2-aminoethyl)amino)cyclohexyl)methyl)-6-carboxy-4-hydroxy-4,10a-dihydro-10H-benzo[5,6][1,2]oxaborinino[2,3-b][1,4,2]oxazaborol-4-uide, (3~{R})-3-[2-[4-(2-azanylethylamino)cyclohexyl]ethanoylamino]-2-oxidanyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid, 1,2-ETHANEDIOL, ... | | Authors: | Lang, P.A, Brem, J, Schofield, C.J. | | Deposit date: | 2020-03-25 | | Release date: | 2020-06-24 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.418 Å) | | Cite: | Bicyclic Boronates as Potent Inhibitors of AmpC, the Class C beta-Lactamase from Escherichia coli .
Biomolecules, 10, 2020
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6YPD
 | | Crystal structure of AmpC from E. coli with Cyclic Boronate 3 (CB3 / APC308) | | Descriptor: | (3~{S})-2,2-bis(oxidanyl)-3-(phenylmethylsulfanyl)-3,4-dihydro-1,2-benzoxaborinin-2-ium-8-carboxylic acid, 1,2-ETHANEDIOL, Beta-lactamase, ... | | Authors: | Lang, P.A, Brem, J, Schofield, C.J. | | Deposit date: | 2020-04-15 | | Release date: | 2020-06-24 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Bicyclic Boronates as Potent Inhibitors of AmpC, the Class C beta-Lactamase from Escherichia coli .
Biomolecules, 10, 2020
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6YEO
 | | Crystal structure of AmpC from E. coli with cyclic boronate 2 | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, (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, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | Authors: | Lang, P.A, Schofield, C.J, Brem, J. | | Deposit date: | 2020-03-25 | | Release date: | 2020-06-24 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.037 Å) | | Cite: | Bicyclic Boronates as Potent Inhibitors of AmpC, the Class C beta-Lactamase from Escherichia coli .
Biomolecules, 10, 2020
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8A1J
 | | Crystal structure of the transpeptidase LdtMt2 from Mycobacterium tuberculosis in complex with maleimide analogue 3 | | Descriptor: | 1,2-ETHANEDIOL, 1-phenylpyrrolidine-2,5-dione, DIMETHYL SULFOXIDE, ... | | Authors: | de Munnik, M, Lang, P.A, Brem, J, Schofield, C.J. | | Deposit date: | 2022-06-01 | | Release date: | 2023-06-14 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | High-throughput screen with the l,d-transpeptidase Ldt Mt2 of Mycobacterium tuberculosis reveals novel classes of covalently reacting inhibitors.
Chem Sci, 14, 2023
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8A1N
 | | Crystal structure of the transpeptidase LdtMt2 from Mycobacterium tuberculosis in complex with fumaryl amide analogue 13 | | Descriptor: | (Z)-N-(4-chlorophenyl)-4-oxidanylidene-but-2-enamide, 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, ... | | Authors: | de Munnik, M, Lang, P.A, Brem, J, Schofield, C.J. | | Deposit date: | 2022-06-01 | | Release date: | 2023-06-14 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | High-throughput screen with the l,d-transpeptidase Ldt Mt2 of Mycobacterium tuberculosis reveals novel classes of covalently reacting inhibitors.
Chem Sci, 14, 2023
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8A1M
 | | Crystal structure of the transpeptidase LdtMt2 from Mycobacterium tuberculosis in complex with maleimide analogue 4 | | Descriptor: | 1,2-ETHANEDIOL, 1-(2-fluoranyl-5-methylsulfonyl-phenyl)pyrrolidine-2,5-dione, CHLORIDE ION, ... | | Authors: | de Munnik, M, Lang, P.A, Brem, J, Schofield, C.J. | | Deposit date: | 2022-06-01 | | Release date: | 2023-06-14 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | High-throughput screen with the l,d-transpeptidase Ldt Mt2 of Mycobacterium tuberculosis reveals novel classes of covalently reacting inhibitors.
Chem Sci, 14, 2023
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8A1L
 | | Crystal structure of the transpeptidase LdtMt2 from Mycobacterium tuberculosis in complex with alpha-chloro ketone 2 | | Descriptor: | (phenylmethyl) N-[(3S,4S)-4-methyl-2-oxidanylidene-hexan-3-yl]carbamate, 1,2-ETHANEDIOL, CHLORIDE ION, ... | | Authors: | de Munnik, M, Lang, P.A, Brem, J, Schofield, C.J. | | Deposit date: | 2022-06-01 | | Release date: | 2023-06-14 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | High-throughput screen with the l,d-transpeptidase Ldt Mt2 of Mycobacterium tuberculosis reveals novel classes of covalently reacting inhibitors.
Chem Sci, 14, 2023
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8A1K
 | | Crystal structure of the transpeptidase LdtMt2 from Mycobacterium tuberculosis in complex with ebsulfur analogue 15 | | Descriptor: | 1,2-ETHANEDIOL, 4,5-bis(chloranyl)-N-(2-hydroxyethyl)-2-sulfanyl-benzamide, DIMETHYL SULFOXIDE, ... | | Authors: | de Munnik, M, Lang, P.A, Brem, J, Schofield, C.J. | | Deposit date: | 2022-06-01 | | Release date: | 2023-06-14 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | High-throughput screen with the l,d-transpeptidase Ldt Mt2 of Mycobacterium tuberculosis reveals novel classes of covalently reacting inhibitors.
Chem Sci, 14, 2023
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8A1O
 | | Crystal structure of the transpeptidase LdtMt2 from Mycobacterium tuberculosis in complex with acrylamide analogue 8 | | Descriptor: | (E)-3-chloranyl-3-[(2-chlorophenyl)methylsulfonyl]-N-(5-methoxypyridin-2-yl)prop-2-enamide, 1,2-ETHANEDIOL, CHLORIDE ION, ... | | Authors: | de Munnik, M, Lang, P.A, Brem, J, Schofield, C.J. | | Deposit date: | 2022-06-01 | | Release date: | 2023-06-14 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | High-throughput screen with the l,d-transpeptidase Ldt Mt2 of Mycobacterium tuberculosis reveals novel classes of covalently reacting inhibitors.
Chem Sci, 14, 2023
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8AHO
 | | Crystal structure of the transpeptidase LdtMt2 from Mycobacterium tuberculosis in complex with cyanamide analogue 31 | | Descriptor: | CHLORIDE ION, DIMETHYL SULFOXIDE, NITRATE ION, ... | | Authors: | de Munnik, M, Lang, P.A, Brem, J, Schofield, C.J. | | Deposit date: | 2022-07-22 | | Release date: | 2023-08-02 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | High-throughput screen with the l,d-transpeptidase Ldt Mt2 of Mycobacterium tuberculosis reveals novel classes of covalently reacting inhibitors.
Chem Sci, 14, 2023
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6Y0N
 | | Arginine hydroxylase VioC in complex with Arg, 2OG and Fe under anaerobic environment using FT-SSX methods | | Descriptor: | 2-OXOGLUTARIC ACID, ARGININE, Alpha-ketoglutarate-dependent L-arginine hydroxylase, ... | | Authors: | Rabe, P, Beale, J.H, Lang, P.A, Dirr, S.A, Leissing, T.M, Butryn, A, Aller, P, Kamps, J.J.A.G, Axford, D, McDonough, M.A, Orville, A.M, Owen, R, Schofield, C.J. | | Deposit date: | 2020-02-10 | | Release date: | 2020-09-09 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | Anaerobic fixed-target serial crystallography.
Iucrj, 7, 2020
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6Y0O
 | | isopenicillin N synthase in complex with ACV and Fe under anaerobic environment using FT-SSX methods | | Descriptor: | Anaerobic Fixed Target Structure of Isopenicillin N synthase in complex with Fe and ACV, FE (III) ION, L-D-(A-AMINOADIPOYL)-L-CYSTEINYL-D-VALINE, ... | | Authors: | Rabe, P, Beale, J.H, Lang, P.A, Dirr, A.S, Leissing, T.M, Butryn, A, Aller, P, Kamps, J.J.A.G, Axford, D, McDonough, M.A, Orville, A.M, Owen, R, Schofield, C.J. | | Deposit date: | 2020-02-10 | | Release date: | 2020-09-09 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Anaerobic fixed-target serial crystallography.
Iucrj, 7, 2020
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6YPV
 | | Alpha-ketoglutarate-dependent dioxygenase AlkB in complex with Fe and AKG after oxygen exposure using FT-SSX methods | | Descriptor: | 2-OXOGLUTARIC ACID, Alpha-ketoglutarate-dependent dioxygenase AlkB, FE (III) ION | | Authors: | Rabe, P, Beale, J.H, Lang, P.A, Dirr, A.S, Leissing, T.M, Butryn, A, Aller, P, Kamps, J.J.A.G, Axford, D, McDonough, M.A, Orville, A.M, Owen, R, Schofield, C.J. | | Deposit date: | 2020-04-16 | | Release date: | 2020-09-09 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Anaerobic fixed-target serial crystallography.
Iucrj, 7, 2020
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6Y12
 | | Arginine hydroxylase VioC in complex with (3S)-OH-Arg, succinate and Fe after oxygen exposure using FT-SSX methods | | Descriptor: | (2S,3S)-3-HYDROXYARGININE, Alpha-ketoglutarate-dependent L-arginine hydroxylase, FE (III) ION, ... | | Authors: | Rabe, P, Beale, J.H, Lang, P.A, Dirr, A.S, Leissing, T.M, Butryn, A, Aller, P, Kamps, J.J.A.G, Axford, D, McDonough, M.A, Orville, A.M, Owen, R, Schofield, C.J. | | Deposit date: | 2020-02-11 | | Release date: | 2020-09-09 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Anaerobic fixed-target serial crystallography.
Iucrj, 7, 2020
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6Y0Q
 | | Alpha-ketoglutarate-dependent dioxygenase AlkB in complex with Fe, AKG and methylated DNA under anaerobic environment using FT-SSX methods | | Descriptor: | 2-OXOGLUTARIC ACID, Alpha-ketoglutarate-dependent dioxygenase AlkB, FE (III) ION, ... | | Authors: | Rabe, P, Beale, J.H, Lang, P.A, Dirr, A.S, Leissing, T.M, Butryn, A, Aller, P, Kamps, J.J.A.G, Axford, D, McDonough, M.A, Orville, A.M, Owen, R, Schofield, C.J. | | Deposit date: | 2020-02-10 | | Release date: | 2020-09-09 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Anaerobic fixed-target serial crystallography.
Iucrj, 7, 2020
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6Y0P
 | | isopenicillin N synthase in complex with IPN and Fe using FT-SSX methods | | Descriptor: | FE (III) ION, ISOPENICILLIN N, Isopenicillin N synthase, ... | | Authors: | Rabe, P, Beale, J.H, Lang, P.A, Dirr, A.S, Leissing, T.M, Butryn, A, Aller, P, Kamps, J.J.A.G, Axford, D, McDonough, M.A, Orville, A.M, Owen, R, Schofield, C.J. | | Deposit date: | 2020-02-10 | | Release date: | 2021-02-17 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | X-ray free-electron laser studies reveal correlated motion during isopenicillin N synthase catalysis.
Sci Adv, 7, 2021
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