6QWE | | CRYSTAL STRUCTURE OF KPC-4 | | Descriptor: | Beta-lactamase, SULFATE ION, GLYCEROL | | Authors: | Tooke, C.L., Hinchliffe, P., Spencer, J. | | Deposit date: | 2019-03-05 | | Release date: | 2019-08-21 | | Last modified: | 2019-10-02 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Molecular Basis of Class A beta-Lactamase Inhibition by Relebactam.
Antimicrob.Agents Chemother., 63, 2019
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6R9W | | CRYSTAL STRUCTURE OF INHA IN COMPLEX WITH AP-124 INHIBITOR | | Descriptor: | Enoyl-[acyl-carrier-protein] reductase [NADH], (2~{S})-1-(benzimidazol-1-yl)-3-(2,3-dihydro-1~{H}-inden-5-yloxy)propan-2-ol, NICOTINAMIDE-ADENINE-DINUCLEOTIDE | | Authors: | Takebayashi, Y., Hinchliffe, P., Spencer, J. | | Deposit date: | 2019-04-04 | | Release date: | 2019-12-25 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Discovery of New and Potent InhA Inhibitors as Anti-tuberculosis Agents: Structure Based Virtual Screening Validated by Biological Assays and X-ray Crystallography.
J.Chem.Inf.Model., 2019
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6SE4 | | CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH (+)-JD1, AN ORGANOMETALLIC BET BROMODOMAIN INHIBITOR | | Descriptor: | Bromodomain-containing protein 4, 1,2-ETHANEDIOL, (+)-JD1, ... | | Authors: | Krojer, T., Hassell-Hart, S., Picaud, S., Arrowsmith, C.H., Edwards, A.M., Bountra, C., Filippakopoulos, P., Spencer, J., von Delft, F., Structural Genomics Consortium (SGC) | | Deposit date: | 2019-07-29 | | Release date: | 2019-08-14 | | Method: | X-RAY DIFFRACTION (1.38 Å) | | Cite: | Crystal Structure of the first bromodomain of human BRD4 in complex with (+)-JD1, an Organometallic BET Bromodomain Inhibitor
To Be Published
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2ANW | | EXPRESSION, CRYSTALLIZATION AND THREE-DIMENSIONAL STRUCTURE OF THE CATALYTIC DOMAIN OF HUMAN PLASMA KALLIKREIN: IMPLICATIONS FOR STRUCTURE-BASED DESIGN OF PROTEASE INHIBITORS | | Descriptor: | plasma kallikrein, light chain, BENZAMIDINE | | Authors: | Tang, J., Yu, C.L., Williams, S.R., Springman, E., Jeffery, D., Sprengeler, P.A., Estevez, A., Sampang, J., Shrader, W., Spencer, J.R., Young, W.B., McGrath, M.E., Katz, B.A. | | Deposit date: | 2005-08-11 | | Release date: | 2005-10-11 | | Last modified: | 2017-10-11 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Expression, crystallization, and three-dimensional structure of the catalytic domain of human plasma kallikrein.
J.Biol.Chem., 280, 2005
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2ANY | | EXPRESSION, CRYSTALLIZATION AND THE THREE-DIMENSIONAL STRUCTURE OF THE CATALYTIC DOMAIN OF HUMAN PLASMA KALLIKREIN: IMPLICATIONS FOR STRUCTURE-BASED DESIGN OF PROTEASE INHIBITORS | | Descriptor: | plasma kallikrein, light chain, PHOSPHATE ION, ... | | Authors: | Tang, J., Yu, C.L., Williams, S.R., Springman, E., Jeffery, D., Sprengeler, P.A., Estevez, A., Sampang, J., Shrader, W., Spencer, J.R., Young, W.B., McGrath, M.E., Katz, B.A. | | Deposit date: | 2005-08-11 | | Release date: | 2005-10-11 | | Last modified: | 2017-10-11 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Expression, crystallization, and three-dimensional structure of the catalytic domain of human plasma kallikrein.
J.Biol.Chem., 280, 2005
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5K48 | | VIM-2 METALLO BETA LACTAMASE IN COMPLEX WITH 3-(MERCAPTOMETHYL)-[1,1'-BIPHENYL]-4-CARBOXYLIC ACID | | Descriptor: | Beta-lactamase VIM-2, 4-phenyl-2-(sulfanylmethyl)benzoic acid, FORMIC ACID, ... | | Authors: | Zollman, D., McDonough, M., Brem, J., Schofield, C. | | Deposit date: | 2016-05-20 | | Release date: | 2017-06-07 | | Last modified: | 2018-02-21 | | Method: | X-RAY DIFFRACTION (1.744 Å) | | Cite: | In Silico Fragment-Based Design Identifies Subfamily B1 Metallo-beta-lactamase Inhibitors.
J. Med. Chem., 61, 2018
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5T66 | | CRYSTAL STRUCTURE OF CTX-M-15 WITH 1C | | Descriptor: | Beta-lactamase, (3R)-3-(cyclohexylcarbonylamino)-2-oxidanyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid | | Authors: | Cahill, S.T., Brem, J., McDonough, M.A., Schofield, C.J. | | Deposit date: | 2016-09-01 | | Release date: | 2017-02-15 | | Last modified: | 2017-09-13 | | 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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4BP0 | | CRYSTAL STRUCTURE OF THE CLOSED FORM OF PSEUDOMONAS AERUGINOSA SPM-1 | | Descriptor: | METALLO-B-LACTAMASE, ZINC ION, GLYCEROL, ... | | Authors: | McDonough, M.A., Brem, J., Schofield, C.J. | | Deposit date: | 2013-05-22 | | Release date: | 2014-06-18 | | Last modified: | 2019-01-30 | | Method: | X-RAY DIFFRACTION (2.24 Å) | | Cite: | Studying the active-site loop movement of the Sao Paolo metallo-beta-lactamase-1
Chem Sci, 6, 2015
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4PVO | | CRYSTAL STRUCTURE OF VIM-2 METALLO-BETA-LACTAMASE IN COMPLEX WITH ML302 AND ML302F | | Descriptor: | Beta-lactamase class B VIM-2, ZINC ION, (2Z)-2-sulfanyl-3-(2,3,6-trichlorophenyl)prop-2-enoic acid, ... | | Authors: | Aik, W.S., Brem, J., McDonough, M.A., Schofield, C.J. | | Deposit date: | 2014-03-18 | | Release date: | 2014-11-19 | | Last modified: | 2015-02-25 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | Rhodanine hydrolysis leads to potent thioenolate mediated metallo-beta-lactamase inhibition.
Nat.Chem., 6, 2014
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4PVT | | CRYSTAL STRUCTURE OF VIM-2 METALLO-BETA-LACTAMASE IN COMPLEX WITH ML302F | | Descriptor: | Beta-lactamase class B VIM-2, ZINC ION, (2Z)-2-sulfanyl-3-(2,3,6-trichlorophenyl)prop-2-enoic acid, ... | | Authors: | Aik, W.S., Brem, J., McDonough, M.A., Schofield, C.J. | | Deposit date: | 2014-03-18 | | Release date: | 2014-11-19 | | Last modified: | 2015-02-25 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Rhodanine hydrolysis leads to potent thioenolate mediated metallo-beta-lactamase inhibition.
Nat.Chem., 6, 2014
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4TYT | | CRYSTAL STRUCTURE OF BCII METALLO-BETA-LACTAMASE IN COMPLEX WITH ML302F | | Descriptor: | Beta-lactamase 2, ZINC ION, (2Z)-2-sulfanyl-3-(2,3,6-trichlorophenyl)prop-2-enoic acid, ... | | 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: | 2017-09-13 | | 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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5FQ9 | | CRYSTAL STRUCTURE OF THE OXA10 WITH 1C | | Descriptor: | BETA-LACTAMASE OXA-10, (3R)-3-(cyclohexylcarbonylamino)-2-oxidanyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid, GLYCEROL, ... | | 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: | 2018-02-21 | | 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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5FQB | | CRYSTAL STRUCTURE OF BACILLUS CEREUS METALLO-BETA-LACTAMASE WITH 2C | | Descriptor: | BETA-LACTAMASE 2, ZINC ION, (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, ... | | Authors: | Cahill, S.T., Brem, J., McDonough, M.A., Schofield, C.J. | | Deposit date: | 2015-12-08 | | Release date: | 2016-08-10 | | Last modified: | 2019-10-30 | | Method: | X-RAY DIFFRACTION (1.899 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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5FQC | | CRYSTAL STRUCTURE OF THE METALLO-BETA-LACTAMASE VIM-2 WITH 2C | | Descriptor: | BETA-LACTAMASE, FORMIC ACID, ZINC ION, ... | | 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: | 2019-10-30 | | 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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5J8X | | CRYSTAL STRUCTURE OF E. COLI PBP5 WITH 2C | | Descriptor: | D-alanyl-D-alanine carboxypeptidase DacA, (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 | | 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: | 2019-10-30 | | 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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5LCA | | VIM-2 METALLO-BETA-LACTAMASE IN COMPLEX WITH 3-OXO-2-(3-(TRIFLUOROMETHYL)PHENYL)ISOINDOLINE-4-CARBOXYLIC ACID (COMPOUND 17) | | Descriptor: | Metallo-beta-lactamase VIM-2, ZINC ION, 3-oxidanylidene-2-[3-(trifluoromethyl)phenyl]-1~{H}-isoindole-4-carboxylic acid, ... | | Authors: | Li, G.-B., Brem, J., McDonough, M.A., Schofield, C.J. | | Deposit date: | 2016-06-20 | | Release date: | 2017-02-15 | | Last modified: | 2017-05-24 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | NMR-filtered virtual screening leads to non-metal chelating metallo-beta-lactamase inhibitors.
Chem Sci, 8, 2017
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5LCF | | VIM-2 METALLO-BETA-LACTAMASE IN COMPLEX WITH 3-OXO-2-PHENYLISOINDOLINE-4-CARBOXYLIC ACID (COMPOUND 30) | | Descriptor: | Metallo-beta-lactamase VIM-2, ZINC ION, MAGNESIUM ION, ... | | Authors: | Li, G.-B., Brem, J., McDonough, M.A., Schofield, C.J. | | Deposit date: | 2016-06-21 | | Release date: | 2017-02-15 | | Last modified: | 2017-05-24 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | NMR-filtered virtual screening leads to non-metal chelating metallo-beta-lactamase inhibitors.
Chem Sci, 8, 2017
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5LCH | | VIM-2 METALLO-BETA-LACTAMASE IN COMPLEX WITH (S)-1-ALLYL-2-(3-METHOXYPHENYL)-3-OXOISOINDOLINE-4-CARBOXYLIC ACID (COMPOUND 42) | | Descriptor: | Metallo-beta-lactamase VIM-2, ZINC ION, (1~{S})-2-(3-methoxyphenyl)-3-oxidanylidene-1-prop-2-enyl-1~{H}-isoindole-4-carboxylic acid | | Authors: | Li, G.-B., Brem, J., McDonough, M.A., Schofield, C.J. | | Deposit date: | 2016-06-21 | | Release date: | 2017-02-15 | | Last modified: | 2017-05-24 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | NMR-filtered virtual screening leads to non-metal chelating metallo-beta-lactamase inhibitors.
Chem Sci, 8, 2017
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5LE1 | | VIM-2 METALLO-BETA-LACTAMASE IN COMPLEX WITH 2-(2-CHLORO-6-FLUOROBENZYL)-3-OXOISOINDOLINE-4-CARBOXYLIC ACID (COMPOUND 16) | | Descriptor: | Metallo-beta-lactamase VIM-2, ZINC ION, 2-[(2-chloranyl-6-fluoranyl-phenyl)methyl]-3-oxidanylidene-1~{H}-isoindole-4-carboxylic acid, ... | | Authors: | Li, G.-B., Brem, J., McDonough, M.A., Schofield, C.J. | | Deposit date: | 2016-06-29 | | Release date: | 2017-02-15 | | Last modified: | 2017-05-24 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | NMR-filtered virtual screening leads to non-metal chelating metallo-beta-lactamase inhibitors.
Chem Sci, 8, 2017
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5LM6 | | VIM-2 METALLO-BETA-LACTAMASE IN COMPLEX WITH 2-(3-FLUORO-4-HYDROXYPHENYL)-3-OXOISOINDOLINE-4-CARBOXYLIC ACID (COMPOUND 35) | | Descriptor: | Metallo-beta-lactamase VIM-2, ZINC ION, FORMIC ACID, ... | | Authors: | Li, G.-B., Brem, J., Someya, H., McDonough, M.A., Schofield, C.J. | | Deposit date: | 2016-07-29 | | Release date: | 2017-02-15 | | Last modified: | 2017-05-24 | | Method: | X-RAY DIFFRACTION (1.17 Å) | | Cite: | NMR-filtered virtual screening leads to non-metal chelating metallo-beta-lactamase inhibitors.
Chem Sci, 8, 2017
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5MMY | | CRYSTAL STRUCTURE OF OXA10 WITH HEPES | | Descriptor: | Beta-lactamase OXA-10, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, DIMETHYL SULFOXIDE, ... | | Authors: | Brem, J. | | Deposit date: | 2016-12-12 | | Release date: | 2017-07-12 | | Last modified: | 2017-07-26 | | 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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5MNU | | OXA-10 AVIBACTAM COMPLEX WITH BOUND BROMIDE | | Descriptor: | Beta-lactamase OXA-10, (2S,5R)-1-formyl-5-[(sulfooxy)amino]piperidine-2-carboxamide, GLYCEROL, ... | | Authors: | Brem, J., McDonough, M., Clifton, I. | | Deposit date: | 2016-12-13 | | Release date: | 2017-07-12 | | Last modified: | 2017-07-26 | | 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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5MOX | | OXA-10 AVIBACTAM COMPLEX WITH BOUND CO2 | | Descriptor: | Beta-lactamase OXA-10, (2S,5R)-1-formyl-5-[(sulfooxy)amino]piperidine-2-carboxamide, SODIUM ION, ... | | Authors: | Brem, J. | | Deposit date: | 2016-12-14 | | Release date: | 2017-07-12 | | Last modified: | 2017-07-26 | | 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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5MOZ | | OXA-10 AVIBACTAM COMPLEX WITH BOUND IODIDE | | Descriptor: | Beta-lactamase OXA-10, (2S,5R)-1-formyl-5-[(sulfooxy)amino]piperidine-2-carboxamide, GLYCEROL, ... | | Authors: | Brem, J. | | Deposit date: | 2016-12-15 | | Release date: | 2017-07-12 | | Last modified: | 2017-07-26 | | 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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5N4S | | VIM-2 METALLO-BETA-LACTAMASE IN COMPLEX WITH ((S)-3-MERCAPTO-2-METHYLPROPANOYL)-D-TRYPTOPHAN (COMPOUND 3) | | Descriptor: | Beta-lactamase VIM-2, ZINC ION, (2~{R})-3-(1~{H}-indol-3-yl)-2-[[(2~{S})-2-methyl-3-sulfanyl-propanoyl]amino]propanoic acid, ... | | Authors: | Li, G.-B., Brem, J., McDonough, M.A., Schofield, C.J. | | Deposit date: | 2017-02-11 | | Release date: | 2017-05-17 | | Last modified: | 2019-10-16 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Crystallographic analyses of isoquinoline complexes reveal a new mode of metallo-beta-lactamase inhibition.
Chem. Commun. (Camb.), 53, 2017
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