Author results

6QWE
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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
6R9W
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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
6SE4
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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
2ANW
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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
2ANY
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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
5K48
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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
5T66
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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
4BP0
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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
4PVO
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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
4PVT
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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
4TYT
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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
5FQ9
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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
5FQB
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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
5FQC
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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
5J8X
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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
5LCA
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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
5LCF
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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
5LCH
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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
5LE1
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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
5LM6
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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
5MMY
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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
5MNU
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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
5MOX
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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
5MOZ
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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
5N4S
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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