5G4N
 
 | | Crystal structure of the p53 cancer mutant Y220C in complex with a difluorinated derivative of the small molecule stabilizer Phikan083 | | Descriptor: | 1-[9-(2,2-difluoroethyl)-9H-carbazol-3-yl]-N-methylmethanamine, CELLULAR TUMOR ANTIGEN P53, GLYCEROL, ... | | Authors: | Joerger, A.C, Bauer, M, Jones, R.N, Spencer, J. | | Deposit date: | 2016-05-13 | | Release date: | 2016-06-22 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Harnessing Fluorine-Sulfur Contacts and Multipolar Interactions for the Design of P53 Mutant Y220C Rescue Drugs.
Acs Chem.Biol., 11, 2016
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1GJ7
 | | ENGINEERING INHIBITORS HIGHLY SELECTIVE FOR THE S1 SITES OF SER190 TRYPSIN-LIKE SERINE PROTEASE DRUG TARGETS | | Descriptor: | 6-CHLORO-2-(2-HYDROXY-BIPHENYL-3-YL)-1H-INDOLE-5-CARBOXAMIDINE, CITRIC ACID, UROKINASE-TYPE PLASMINOGEN ACTIVATOR | | Authors: | Katz, B.A, Sprengeler, P.A, Luong, C, Verner, E, Spencer, J.R, Breitenbucher, J.G, Hui, H, McGee, D, Allen, D, Martelli, A, Mackman, R.L. | | Deposit date: | 2001-04-27 | | Release date: | 2002-04-27 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Engineering inhibitors highly selective for the S1 sites of Ser190 trypsin-like serine protease drug targets.
Chem.Biol., 8, 2001
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1GJ9
 | | ENGINEERING INHIBITORS HIGHLY SELECTIVE FOR THE S1 SITES OF SER190 TRYPSIN-LIKE SERINE PROTEASE DRUG TARGETS | | Descriptor: | 6-FLUORO-2-[2-HYDROXY-3-(2-METHYL-CYCLOHEXYLOXY)-PHENYL]-1H-INDOLE-5-CARBOXAMIDINE, CITRIC ACID, UROKINASE-TYPE PLASMINOGEN ACTIVATOR | | Authors: | Katz, B.A, Sprengeler, P.A, Luong, C, Verner, E, Spencer, J.R, Breitenbucher, J.G, Hui, H, McGee, D, Allen, D, Martelli, A, Mackman, R.L. | | Deposit date: | 2001-04-30 | | Release date: | 2002-04-27 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Engineering inhibitors highly selective for the S1 sites of Ser190 trypsin-like serine protease drug targets.
Chem.Biol., 8, 2001
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1GJ6
 | | ENGINEERING INHIBITORS HIGHLY SELECTIVE FOR THE S1 SITES OF SER190 TRYPSIN-LIKE SERINE PROTEASE DRUG TARGETS | | Descriptor: | 6-CHLORO-2-(2-HYDROXY-BIPHENYL-3-YL)-1H-INDOLE-5-CARBOXAMIDINE, BETA-TRYPSIN, CALCIUM ION | | Authors: | Katz, B.A, Sprengeler, P.A, Luong, C, Verner, E, Spencer, J.R, Breitenbucher, J.G, Hui, H, McGee, D, Allen, D, Martelli, A, Mackman, R.L. | | Deposit date: | 2001-04-27 | | Release date: | 2002-04-27 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Engineering inhibitors highly selective for the S1 sites of Ser190 trypsin-like serine protease drug targets.
Chem.Biol., 8, 2001
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1GJA
 | | ENGINEERING INHIBITORS HIGHLY SELECTIVE FOR THE S1 SITES OF SER190 TRYPSIN-LIKE SERINE PROTEASE DRUG TARGETS | | Descriptor: | CITRIC ACID, N-(4-CARBAMIMIDOYL-PHENYL)-2-HYDROXY-BENZAMIDE, UROKINASE-TYPE PLASMINOGEN ACTIVATOR | | Authors: | Katz, B.A, Sprengeler, P.A, Luong, C, Verner, E, Spencer, J.R, Breitenbucher, J.G, Hui, H, McGee, D, Allen, D, Martelli, A, Mackman, R.L. | | Deposit date: | 2001-04-27 | | Release date: | 2002-04-27 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.56 Å) | | Cite: | Engineering inhibitors highly selective for the S1 sites of Ser190 trypsin-like serine protease drug targets.
Chem.Biol., 8, 2001
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5HH5
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1GJ8
 | | ENGINEERING INHIBITORS HIGHLY SELECTIVE FOR THE S1 SITES OF SER190 TRYPSIN-LIKE SERINE PROTEASE DRUG TARGETS | | Descriptor: | 6-FLUORO-2-(2-HYDROXY-3-ISOBUTOXY-PHENYL)-1H-BENZOIMIDAZOLE-5-CARBOXAMIDINE, CITRIC ACID, UROKINASE-TYPE PLASMINOGEN ACTIVATOR | | Authors: | Katz, B.A, Sprengeler, P.A, Luong, C, Verner, E, Spencer, J.R, Breitenbucher, J.G, Hui, H, McGee, D, Allen, D, Martelli, A, Mackman, R.L. | | Deposit date: | 2001-04-27 | | Release date: | 2002-04-27 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.64 Å) | | Cite: | Engineering inhibitors highly selective for the S1 sites of Ser190 trypsin-like serine protease drug targets.
Chem.Biol., 8, 2001
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1GJ5
 | | SELECTIVITY AT S1, H2O DISPLACEMENT, UPA, TPA, SER190/ALA190 PROTEASE, STRUCTURE-BASED DRUG DESIGN | | Descriptor: | 2-(2-HYDROXY-BIPHENYL)-1H-BENZOIMIDAZOLE-5-CARBOXAMIDINE, ACETYL HIRUDIN, SODIUM ION, ... | | Authors: | Katz, B.A, Sprengeler, P.A, Luong, C, Verner, E, Spencer, J.R, Breitenbucher, J.G, Hui, H, McGee, D, Allen, D, Martelli, A, Mackman, R.L. | | Deposit date: | 2001-04-27 | | Release date: | 2002-04-27 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | Engineering inhibitors highly selective for the S1 sites of Ser190 trypsin-like serine protease drug targets.
Chem.Biol., 8, 2001
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5HH6
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6SUT
 | | Crystal structure of phosphothreonine MCR-2 | | Descriptor: | BROMIDE ION, GLYCEROL, Putative integral membrane protein, ... | | Authors: | Hinchliffe, P, Spencer, J. | | Deposit date: | 2019-09-16 | | Release date: | 2020-06-03 | | Last modified: | 2024-01-24 | | 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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7BDR
 | | Structure of CTX-M-15 E166Q mutant crystallised in the presence of tazobactam (AAI101) | | Descriptor: | Beta-lactamase, CHLORIDE ION, SODIUM ION, ... | | Authors: | Tooke, C.L, Hinchliffe, P, Spencer, J. | | Deposit date: | 2020-12-22 | | Release date: | 2022-01-12 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (0.91 Å) | | Cite: | Penicillanic Acid Sulfones Inactivate the Extended-Spectrum beta-Lactamase CTX-M-15 through Formation of a Serine-Lysine Cross-Link: an Alternative Mechanism of beta-Lactamase Inhibition.
Mbio, 13, 2022
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7BDS
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7BJ8
 | | Structure of L1 with 2-Mercaptomethyl-thiazolidine D-syn-1b | | Descriptor: | (2~{S},4~{S})-2-ethoxycarbonyl-5,5-dimethyl-2-(sulfanylmethyl)-1,3-thiazolidine-4-carboxylic acid, Metallo-beta-lactamase L1, SULFATE ION, ... | | Authors: | Hinchliffe, P, Spencer, J. | | Deposit date: | 2021-01-14 | | Release date: | 2021-09-15 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.69 Å) | | Cite: | 2-Mercaptomethyl Thiazolidines (MMTZs) Inhibit All Metallo-beta-Lactamase Classes by Maintaining a Conserved Binding Mode.
Acs Infect Dis., 7, 2021
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3PSS
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4AX1
 | | Q157N mutant. Crystal Structure of the Mobile Metallo-beta-Lactamase AIM-1 from Pseudomonas aeruginosa: Insights into Antibiotic Binding and the role of Gln157 | | Descriptor: | ACETATE ION, CALCIUM ION, MAGNESIUM ION, ... | | Authors: | Leiros, H.-K.S, Borra, P.S, Brandsdal, B.O, Edvardsen, K.S.W, Spencer, J, Walsh, T.R, Samuelsen, O. | | Deposit date: | 2012-06-06 | | Release date: | 2012-06-20 | | Last modified: | 2019-10-16 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Crystal Structure of the Mobile Metallo-Beta-Lactamase Aim-1 from Pseudomonas Aeruginosa: Insights Into Antibiotic Binding and the Role of Gln157
Antimicrob.Agents Chemother., 56, 2012
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4AX0
 | | Q157A mutant. Crystal Structure of the Mobile Metallo-beta-Lactamase AIM-1 from Pseudomonas aeruginosa: Insights into Antibiotic Binding and the role of Gln157 | | Descriptor: | ACETATE ION, CALCIUM ION, METALLO-BETA-LACTAMASE AIM-1, ... | | Authors: | Leiros, H.-K.S, Borra, P.S, Brandsdal, B.O, Edvardsen, K.S.W, Spencer, J, Walsh, T.R, Samuelsen, O. | | Deposit date: | 2012-06-06 | | Release date: | 2012-06-20 | | Last modified: | 2018-06-20 | | Method: | X-RAY DIFFRACTION (1.74 Å) | | Cite: | Crystal Structure of the Mobile Metallo-Beta-Lactamase Aim-1 from Pseudomonas Aeruginosa: Insights Into Antibiotic Binding and the Role of Gln157
Antimicrob.Agents Chemother., 56, 2012
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7AJN
 | | Crystal Structure of the first bromodomain of BRD4 in complex with a BzD ligand | | Descriptor: | 1,2-ETHANEDIOL, 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 | | 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 | | Last modified: | 2024-01-31 | | 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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5EWA
 | | Crystal structure of the metallo-beta-lactamase IMP-1 in complex with the bisthiazolidine inhibitor L-VC26 | | Descriptor: | (3~{R},5~{R},7~{a}~{S})-2,2-dimethyl-5-(sulfanylmethyl)-3,5,7,7~{a}-tetrahydro-[1,3]thiazolo[4,3-b][1,3]thiazole-3-carboxylic acid, 1,2-ETHANEDIOL, Beta-lactamase IMP-1, ... | | Authors: | Kosmopoulou, M, Hinchliffe, P, Spencer, J. | | Deposit date: | 2015-11-20 | | Release date: | 2016-06-01 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Cross-class metallo-beta-lactamase inhibition by bisthiazolidines reveals multiple binding modes.
Proc.Natl.Acad.Sci.USA, 113, 2016
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5EV8
 | | Crystal structure of the metallo-beta-lactamase IMP-1 in complex with the bisthiazolidine inhibitor D-CS319 | | Descriptor: | (3S,5S,7aR)-5-(sulfanylmethyl)tetrahydro[1,3]thiazolo[4,3-b][1,3]thiazole-3-carboxylic acid, 1,2-ETHANEDIOL, Beta-lactamase IMP-1, ... | | Authors: | Hinchliffe, P, Spencer, J. | | Deposit date: | 2015-11-19 | | Release date: | 2016-06-01 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Cross-class metallo-beta-lactamase inhibition by bisthiazolidines reveals multiple binding modes.
Proc.Natl.Acad.Sci.USA, 113, 2016
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5EVK
 | | Crystal structure of the metallo-beta-lactamase L1 in complex with the bisthiazolidine inhibitor L-CS319 | | Descriptor: | (3R,5R,7aS)-5-(sulfanylmethyl)tetrahydro[1,3]thiazolo[4,3-b][1,3]thiazole-3-carboxylic acid, Metallo-beta-lactamase L1, SULFATE ION, ... | | Authors: | Hinchliffe, P, Spencer, J. | | Deposit date: | 2015-11-19 | | Release date: | 2016-06-01 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.627 Å) | | Cite: | Cross-class metallo-beta-lactamase inhibition by bisthiazolidines reveals multiple binding modes.
Proc.Natl.Acad.Sci.USA, 113, 2016
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5EVB
 | | Crystal structure of the metallo-beta-lactamase L1 in complex with the bisthiazolidine inhibitor D-CS319 | | Descriptor: | (3S,5S,7aR)-5-(sulfanylmethyl)tetrahydro[1,3]thiazolo[4,3-b][1,3]thiazole-3-carboxylic acid, Metallo-beta-lactamase L1, SULFATE ION, ... | | Authors: | Hinchliffe, P, Spencer, J. | | Deposit date: | 2015-11-19 | | Release date: | 2016-06-01 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.841 Å) | | Cite: | Cross-class metallo-beta-lactamase inhibition by bisthiazolidines reveals multiple binding modes.
Proc.Natl.Acad.Sci.USA, 113, 2016
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5EW0
 | | Crystal structure of the metallo-beta-lactamase Sfh-I in complex with the bisthiazolidine inhibitor L-CS319 | | Descriptor: | (3R,5R,7aS)-5-(sulfanylmethyl)tetrahydro[1,3]thiazolo[4,3-b][1,3]thiazole-3-carboxylic acid, Beta-lactamase, ZINC ION | | Authors: | Hinchliffe, P, Tooke, C.L, Spencer, J. | | Deposit date: | 2015-11-20 | | Release date: | 2016-06-01 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Cross-class metallo-beta-lactamase inhibition by bisthiazolidines reveals multiple binding modes.
Proc.Natl.Acad.Sci.USA, 113, 2016
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5EVD
 | | Crystal structure of the metallo-beta-lactamase L1 in complex with the bisthiazolidine inhibitor D-VC26 | | Descriptor: | (3S,5S,7aR)-2,2-dimethyl-5-(sulfanylmethyl)tetrahydro[1,3]thiazolo[4,3-b][1,3]thiazole-3-carboxylic acid, Metallo-beta-lactamase L1, SULFATE ION, ... | | Authors: | Hinchliffe, P, Spencer, J. | | Deposit date: | 2015-11-19 | | Release date: | 2016-06-01 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Cross-class metallo-beta-lactamase inhibition by bisthiazolidines reveals multiple binding modes.
Proc.Natl.Acad.Sci.USA, 113, 2016
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2C81
 | | Crystal structures of the PLP- and PMP-bound forms of BtrR, a dual functional aminotransferase involved in butirosin biosynthesis. | | Descriptor: | 4'-DEOXY-4'-AMINOPYRIDOXAL-5'-PHOSPHATE, GLUTAMINE-2-DEOXY-SCYLLO-INOSOSE AMINOTRANSFERASE | | Authors: | Popovic, B, Tang, X, Chirgadze, D.Y, Huang, F, Blundell, T.L, Spencer, J.B. | | Deposit date: | 2005-11-30 | | Release date: | 2006-08-16 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Crystal structures of the PLP- and PMP-bound forms of BtrR, a dual functional aminotransferase involved in butirosin biosynthesis.
Proteins, 65, 2006
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2C7T
 | | CRYSTAL STRUCTURE OF THE PLP-BOUND FORM OF BTRR, A DUAL FUNCTIONAL AMINOTRANSFERASE INVOLVED IN BUTIROSIN BIOSYNTHESIS. | | Descriptor: | GLUTAMINE-2-DEOXY-SCYLLO-INOSOSE AMINOTRANSFERASE, PYRIDOXAL-5'-PHOSPHATE, SULFATE ION | | Authors: | Popovic, B, Tang, X, Chirgadze, D.Y, Huang, F, Blundell, T.L, Spencer, J.B. | | Deposit date: | 2005-11-29 | | Release date: | 2006-08-16 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Crystal structures of the PLP- and PMP-bound forms of BtrR, a dual functional aminotransferase involved in butirosin biosynthesis.
Proteins, 65, 2006
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