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 | | Last modified: | 2020-02-05 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Discovery of New and Potent InhA Inhibitors as Antituberculosis Agents: Structure-Based Virtual Screening Validated by Biological Assays and X-ray Crystallography.
J.Chem.Inf.Model., 60, 2020
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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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6SUT | | CRYSTAL STRUCTURE OF PHOSPHOTHREONINE MCR-2 | | Descriptor: | Putative integral membrane protein, ZINC ION, GLYCEROL, ... | | Authors: | Hinchliffe, P., Spencer, J. | | Deposit date: | 2019-09-16 | | Release date: | 2020-06-03 | | Last modified: | 2020-07-01 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Resistance to the "last resort" antibiotic colistin: a single-zinc mechanism for phosphointermediate formation in MCR enzymes.
Chem.Commun.(Camb.), 56, 2020
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6TD0 | | CRYSTAL STRUCTURE OF VABORBACTAM BOUND TO KPC-2 | | Descriptor: | Carbapenem-hydrolyzing beta-lactamase KPC, {(3R,6S)-2-hydroxy-3-[(thiophen-2-ylacetyl)amino]-1,2-oxaborinan-6-yl}acetic acid, GLYCEROL, ... | | Authors: | Tooke, C.L., Hinchliffe, P., Spencer, J. | | Deposit date: | 2019-11-07 | | Release date: | 2020-01-22 | | Last modified: | 2020-03-25 | | Method: | X-RAY DIFFRACTION (0.99 Å) | | Cite: | Cyclic boronates as versatile scaffolds for KPC-2 beta-lactamase inhibition
Rsc Med Chem, 2020
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6TD1 | | CRYSTAL STRUCTURE OF VNRX-5133 (TANIBORBACTAM) BOUND TO KPC-2 | | Descriptor: | Carbapenem-hydrolyzing beta-lactamase KPC, GLYCEROL, (3~{R})-3-[2-[4-(2-azanylethylamino)cyclohexyl]ethanoylamino]-2-oxidanyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid, ... | | Authors: | Tooke, C.L., Hinchliffe, P., Spencer, J. | | Deposit date: | 2019-11-07 | | Release date: | 2020-01-22 | | Last modified: | 2020-03-25 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Cyclic boronates as versatile scaffolds for KPC-2 beta-lactamase inhibition
Rsc Med Chem, 2020
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7AJN | | CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF BRD4 IN COMPLEX WITH A BZD LIGAND | | Descriptor: | Bromodomain-containing protein 4, ~{N}-(1-adamantylmethyl)-2-[(7~{R},9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,10,12-tetraen-9-yl]ethanamide, 1,2-ETHANEDIOL | | Authors: | Picaud, S., Hassel-Hart, S., Tobias, K., Spencer, J., von Delft, F., Arrowsmith, C.H., Edwards, A.M., Bountra, C., Filippakopoulos, P. | | Deposit date: | 2020-09-29 | | Release date: | 2020-12-02 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | Crystal Structure of the first bromodomain of BRD4 in complex with a BzD ligand
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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3ZME | |
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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5ENB | | CRYSTAL STRUCTURE OF THE SECOND BROMODOMAIN OF PLECKSTRIN HOMOLOGY DOMAIN INTERACTING PROTEIN (PHIP) IN COMPLEX WITH O-TOLYLTHIOUREA (SGC - DIAMOND I04-1 FRAGMENT SCREENING) | | Descriptor: | PH-interacting protein, 1-(2-methylphenyl)thiourea, 1,2-ETHANEDIOL | | Authors: | Krojer, T., Talon, R., Collins, P., Bradley, A., Cox, O., Szykowska, A., Burgess-Brown, N., Brennan, P., Bountra, C., Arrowsmith, C.H., Edwards, A., von Delft, F., Structural Genomics Consortium (SGC) | | Deposit date: | 2015-11-09 | | Release date: | 2016-04-27 | | Last modified: | 2018-07-11 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | A poised fragment library enables rapid synthetic expansion yielding the first reported inhibitors of PHIP(2), an atypical bromodomain.
Chem Sci, 7, 2016
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5ENC | | CRYSTAL STRUCTURE OF THE SECOND BROMODOMAIN OF PLECKSTRIN HOMOLOGY DOMAIN INTERACTING PROTEIN (PHIP) IN COMPLEX WITH N-(2,6-DICHLOROBENZYL)ACETAMIDE (SGC - DIAMOND I04-1 FRAGMENT SCREENING) | | Descriptor: | PH-interacting protein, 1,2-ETHANEDIOL, ~{N}-[[2,6-bis(chloranyl)phenyl]methyl]ethanamide | | Authors: | Krojer, T., Talon, R., Collins, P., Bradley, A., Cox, O., Szykowska, A., Burgess-Brown, N., Brennan, P., Bountra, C., Arrowsmith, C.H., Edwards, A., von Delft, F., Structural Genomics Consortium (SGC) | | Deposit date: | 2015-11-09 | | Release date: | 2016-04-27 | | Last modified: | 2018-07-11 | | Method: | X-RAY DIFFRACTION (1.59 Å) | | Cite: | A poised fragment library enables rapid synthetic expansion yielding the first reported inhibitors of PHIP(2), an atypical bromodomain.
Chem Sci, 7, 2016
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5ENH | | CRYSTAL STRUCTURE OF THE SECOND BROMODOMAIN OF PLECKSTRIN HOMOLOGY DOMAIN INTERACTING PROTEIN (PHIP) IN COMPLEX WITH COMPOUND-12 N11528 (SGC - DIAMOND I04-1 FRAGMENT SCREENING) | | Descriptor: | PH-interacting protein, ~{N}-[(2,6-dimethoxyphenyl)methyl]ethanamide | | Authors: | Krojer, T., Talon, R., Collins, P., Bradley, A., Cox, O., Szykowska, A., Burgess-Brown, N., Brennan, P., Bountra, C., Arrowsmith, C.H., Edwards, A., von Delft, F., Structural Genomics Consortium (SGC) | | Deposit date: | 2015-11-09 | | Release date: | 2016-04-27 | | Last modified: | 2018-07-11 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | A poised fragment library enables rapid synthetic expansion yielding the first reported inhibitors of PHIP(2), an atypical bromodomain.
Chem Sci, 7, 2016
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5ENI | | CRYSTAL STRUCTURE OF THE SECOND BROMODOMAIN OF PLECKSTRIN HOMOLOGY DOMAIN INTERACTING PROTEIN (PHIP) IN COMPLEX WITH COMPOUND-13 N11537 (SGC - DIAMOND I04-1 FRAGMENT SCREENING) | | Descriptor: | PH-interacting protein, ~{N}-[[2,6-bis(chloranyl)phenyl]methyl]-2-oxidanyl-ethanamide | | Authors: | Krojer, T., Talon, R., Collins, P., Bradley, A., Cox, O., Szykowska, A., Burgess-Brown, N., Brennan, P., Bountra, C., Arrowsmith, C.H., Edwards, A., von Delft, F., Structural Genomics Consortium (SGC) | | Deposit date: | 2015-11-09 | | Release date: | 2016-04-27 | | Last modified: | 2018-07-11 | | Method: | X-RAY DIFFRACTION (1.69 Å) | | Cite: | A poised fragment library enables rapid synthetic expansion yielding the first reported inhibitors of PHIP(2), an atypical bromodomain.
Chem Sci, 7, 2016
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5ENJ | | CRYSTAL STRUCTURE OF THE SECOND BROMODOMAIN OF PLECKSTRIN HOMOLOGY DOMAIN INTERACTING PROTEIN (PHIP) IN COMPLEX WITH COMPOUND-14 N11530 (SGC - DIAMOND I04-1 FRAGMENT SCREENING) | | Descriptor: | PH-interacting protein, ~{N}-[[2,6-bis(chloranyl)phenyl]methyl]-~{N}-methyl-ethanamide, MAGNESIUM ION | | Authors: | Krojer, T., Talon, R., Collins, P., Bradley, A., Cox, O., Szykowska, A., Burgess-Brown, N., Brennan, P., Bountra, C., Arrowsmith, C.H., Edwards, A., von Delft, F., Structural Genomics Consortium (SGC) | | Deposit date: | 2015-11-09 | | Release date: | 2016-04-27 | | Last modified: | 2018-07-11 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | A poised fragment library enables rapid synthetic expansion yielding the first reported inhibitors of PHIP(2), an atypical bromodomain.
Chem Sci, 7, 2016
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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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