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
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
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
6SUT
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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
6TD0
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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
6TD1
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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
7AJN
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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
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
3ZME
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STRUCTURE OF THE P53 CORE DOMAIN MUTANT Y220C BOUND TO THE SMALL MOLECULE PHIKAN7242
Descriptor:Cellular tumor antigen p53, ZINC ION, 2-(4-(4-fluorophenyl)-5-(1H-pyrrol-1-yl)-1H-pyrazol-1-yl)-N,N-dimethylethanamine
Authors:Joerger, A.C., Wilcken, R.
Deposit date:2013-02-07
Release date:2013-05-08
Last modified:2019-05-15
Method:X-RAY DIFFRACTION (1.35 Å)
Cite:Small molecule induced reactivation of mutant p53 in cancer cells.
Nucleic Acids Res., 41, 2013
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
5ENB
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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
5ENC
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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
5ENH
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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
5ENI
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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
5ENJ
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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
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
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数据于2020-12-02公开中