4LYS
 
 | | Crystal Structure of BRD4(1) bound to Colchiceine | | Descriptor: | Bromodomain-containing protein 4, N-[(7S)-10-hydroxy-1,2,3-trimethoxy-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-7-yl]acetamide, SODIUM ION | | Authors: | Wohlwend, D, Gerhardt, S, Einsle, O. | | Deposit date: | 2013-07-31 | | Release date: | 2014-01-15 | | Last modified: | 2014-01-29 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | 4-Acyl pyrroles: mimicking acetylated lysines in histone code reading.
Angew.Chem.Int.Ed.Engl., 52, 2013
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4LYW
 | | Crystal Structure of BRD4(1) bound to inhibitor XD14 | | Descriptor: | 4-acetyl-N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide, Bromodomain-containing protein 4 | | Authors: | Wohlwend, D, Gerhardt, S, Einsle, O. | | Deposit date: | 2013-07-31 | | Release date: | 2014-01-15 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | 4-Acyl pyrroles: mimicking acetylated lysines in histone code reading.
Angew.Chem.Int.Ed.Engl., 52, 2013
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5LC9
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5LPM
 | | Crystal structure of the bromodomain of human Ep300 bound to the inhibitor XDM3d | | Descriptor: | ACETATE ION, Histone acetyltransferase p300, ~{N}-[(1~{S},2~{S})-7-chloranyl-2-oxidanyl-1,2,3,4-tetrahydronaphthalen-1-yl]-4-ethanoyl-3-ethyl-5-methyl-1~{H}-pyrrole -2-carboxamide | | Authors: | Huegle, M, Wohlwend, D, Gerhardt, S. | | Deposit date: | 2016-08-13 | | Release date: | 2017-08-16 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Beyond the BET Family: Targeting CBP/p300 with 4-Acyl Pyrroles.
Angew. Chem. Int. Ed. Engl., 56, 2017
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7BGG
 | | Crystal structure of the heterocyclic toxin methyltransferase from Mycobacterium tuberculosis | | Descriptor: | S-ADENOSYL-L-HOMOCYSTEINE, SODIUM ION, heterocyclic toxin methyltransferase (Rv0560c) | | Authors: | Denkhaus, L, Sartor, P, Einsle, O, Gerhardt, S, Fetzner, S. | | Deposit date: | 2021-01-07 | | Release date: | 2021-09-22 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.04 Å) | | Cite: | Structural basis of O-methylation of (2-heptyl-)1-hydroxyquinolin-4(1H)-one and related compounds by the heterocyclic toxin methyltransferase Rv0560c of Mycobacterium tuberculosis.
J.Struct.Biol., 213, 2021
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3LU8
 | | Human serum albumin in complex with compound 3 | | Descriptor: | N-[5-(5-{[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]amino}-6-fluoropyridin-3-yl)-4-methyl-1,3-thiazol-2-yl]acetamide, Serum albumin | | Authors: | Buttar, D, Colclough, N, Gerhardt, S, MacFaul, P.A, Phillips, S.D, Plowright, A, Whittamore, P, Tam, K, Maskos, K, Steinbacher, S, Steuber, H. | | Deposit date: | 2010-02-17 | | Release date: | 2010-10-27 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | A combined spectroscopic and crystallographic approach to probing drug-human serum albumin interactions
Bioorg.Med.Chem., 18, 2010
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3LU6
 | | Human serum albumin in complex with compound 1 | | Descriptor: | Serum albumin, [(1R,2R)-2-{[(5-fluoro-1H-indol-2-yl)carbonyl]amino}-2,3-dihydro-1H-inden-1-yl]acetic acid | | Authors: | Buttar, D, Colclough, N, Gerhardt, S, MacFaul, P.A, Phillips, S.D, Plowright, A, Whittamore, P, Tam, K, Maskos, K, Steinbacher, S, Steuber, H. | | Deposit date: | 2010-02-17 | | Release date: | 2010-10-27 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | A combined spectroscopic and crystallographic approach to probing drug-human serum albumin interactions
Bioorg.Med.Chem., 18, 2010
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3LU7
 | | Human serum albumin in complex with compound 2 | | Descriptor: | 4-[(1R,2R)-2-{[(5-fluoro-1H-indol-2-yl)carbonyl]amino}-2,3-dihydro-1H-inden-1-yl]butanoic acid, PHOSPHATE ION, Serum albumin | | Authors: | Buttar, D, Colclough, N, Gerhardt, S, MacFaul, P.A, Phillips, S.D, Plowright, A, Whittamore, P, Tam, K, Maskos, K, Steinbacher, S, Steuber, H. | | Deposit date: | 2010-02-17 | | Release date: | 2010-10-27 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | A combined spectroscopic and crystallographic approach to probing drug-human serum albumin interactions
Bioorg.Med.Chem., 18, 2010
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6Q9C
 | | Crystal structure of Aquifex aeolicus NADH-quinone oxidoreductase subunits NuoE and NuoF bound to NADH under anaerobic conditions | | Descriptor: | 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, FE2/S2 (INORGANIC) CLUSTER, FLAVIN MONONUCLEOTIDE, ... | | Authors: | Wohlwend, D, Gerhardt, S, Gnandt, E, Friedrich, T. | | Deposit date: | 2018-12-17 | | Release date: | 2019-06-26 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | A mechanism to prevent production of reactive oxygen species by Escherichia coli respiratory complex I.
Nat Commun, 10, 2019
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6Q9G
 | | Crystal structure of reduced Aquifex aeolicus NADH-quinone oxidoreductase subunits NuoE G129D and NuoF bound to NADH | | Descriptor: | 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, FE2/S2 (INORGANIC) CLUSTER, FLAVIN MONONUCLEOTIDE, ... | | Authors: | Wohlwend, D, Gerhardt, S, Gnandt, E, Friedrich, T. | | Deposit date: | 2018-12-18 | | Release date: | 2019-06-26 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | A mechanism to prevent production of reactive oxygen species by Escherichia coli respiratory complex I.
Nat Commun, 10, 2019
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6Q9J
 | | Crystal structure of reduced Aquifex aeolicus NADH-quinone oxidoreductase subunits NuoE G129S and NuoF bound to NADH | | Descriptor: | 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, FE2/S2 (INORGANIC) CLUSTER, FLAVIN MONONUCLEOTIDE, ... | | Authors: | Wohlwend, D, Gerhardt, S, Gnandt, E, Friedrich, T. | | Deposit date: | 2018-12-18 | | Release date: | 2019-06-26 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | A mechanism to prevent production of reactive oxygen species by Escherichia coli respiratory complex I.
Nat Commun, 10, 2019
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6Q9K
 | | Crystal structure of reduced Aquifex aeolicus NADH-quinone oxidoreductase subunits NuoE and NuoF S96M bound to NADH | | Descriptor: | 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, FE2/S2 (INORGANIC) CLUSTER, FLAVIN MONONUCLEOTIDE, ... | | Authors: | Wohlwend, D, Gerhardt, S, Gnandt, E, Friedrich, T. | | Deposit date: | 2018-12-18 | | Release date: | 2019-06-26 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | A mechanism to prevent production of reactive oxygen species by Escherichia coli respiratory complex I.
Nat Commun, 10, 2019
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7NOY
 | | Crystal structure of the heterocyclic toxin methyltransferase from Mycobacterium tuberculosis in complex with substrate 1-hydroxyquinolin-4(1H)-one | | Descriptor: | 1-oxidanylquinolin-4-one, S-ADENOSYL-L-HOMOCYSTEINE, SODIUM ION, ... | | Authors: | Denkhaus, L, Sartor, P, Einsle, O, Gerhardt, S, Fetzner, S. | | Deposit date: | 2021-02-26 | | Release date: | 2021-09-22 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structural basis of O-methylation of (2-heptyl-)1-hydroxyquinolin-4(1H)-one and related compounds by the heterocyclic toxin methyltransferase Rv0560c of Mycobacterium tuberculosis.
J.Struct.Biol., 213, 2021
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7NMK
 | | Crystal structure of the heterocyclic toxin methyltransferase from Mycobacterium tuberculosis with bound methylation product 1-methoxyquinolin-4(1H)-one | | Descriptor: | 1-methoxy-4-oxoquinoline, 2-heptyl-1-hydroxyquinolin-4(1H)-one methyltransferase, FORMIC ACID, ... | | Authors: | Denkhaus, L, Sartor, P, Einsle, O, Gerhardt, S, Fetzner, S. | | Deposit date: | 2021-02-23 | | Release date: | 2021-09-22 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.204 Å) | | Cite: | Structural basis of O-methylation of (2-heptyl-)1-hydroxyquinolin-4(1H)-one and related compounds by the heterocyclic toxin methyltransferase Rv0560c of Mycobacterium tuberculosis.
J.Struct.Biol., 213, 2021
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7NDM
 | | Crystal structure of the heterocyclic toxin methyltransferase from Mycobacterium tuberculosis with bound substrate 4-hydroxyisoquinolin-1(2H)-one | | Descriptor: | 4-oxidanyl-2~{H}-isoquinolin-1-one, Heterocyclic toxin methyltransferase (Rv0560c), MALONATE ION, ... | | Authors: | Denkhaus, L, Sartor, P, Einsle, O, Gerhardt, S, Fetzner, S. | | Deposit date: | 2021-02-02 | | Release date: | 2021-09-22 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Structural basis of O-methylation of (2-heptyl-)1-hydroxyquinolin-4(1H)-one and related compounds by the heterocyclic toxin methyltransferase Rv0560c of Mycobacterium tuberculosis.
J.Struct.Biol., 213, 2021
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3HHA
 | | Crystal structure of cathepsin L in complex with AZ12878478 | | Descriptor: | ACETATE ION, Cathepsin L1, GLYCEROL, ... | | Authors: | Asaad, N, Bethel, P.A, Coulson, M.D, Dawson, J, Ford, S.J, Gerhardt, S, Grist, M, Hamlin, G.A, James, M.J, Jones, E.V, Karoutchi, G.I, Kenny, P.W, Morley, A.D, Oldham, K, Rankine, N, Ryan, D, Wells, S.L, Wood, L, Augustin, M, Krapp, S, Simader, H, Steinbacher, S. | | Deposit date: | 2009-05-15 | | Release date: | 2009-06-23 | | Last modified: | 2021-10-13 | | Method: | X-RAY DIFFRACTION (1.27 Å) | | Cite: | Dipeptidyl nitrile inhibitors of Cathepsin L.
Bioorg.Med.Chem.Lett., 19, 2009
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5O6K
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1P0N
 | | IPP:DMAPP isomerase type II, FMN complex | | Descriptor: | FLAVIN MONONUCLEOTIDE, Isopentenyl-diphosphate delta-isomerase | | Authors: | Steinbacher, S, Kaiser, J, Gerhardt, S, Eisenreich, W, Huber, R, Bacher, A, Rohdich, F. | | Deposit date: | 2003-04-10 | | Release date: | 2003-06-17 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Crystal Structure of the Type II Isopentenyl Diphosphate:Dimethylallyl Diphosphate Isomerase from Bacillus subtilis
J.Mol.Biol., 329, 2003
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1P0K
 | | IPP:DMAPP isomerase type II apo structure | | Descriptor: | Isopentenyl-diphosphate delta-isomerase, PHOSPHATE ION | | Authors: | Steinbacher, S, Kaiser, J, Gerhardt, S, Eisenreich, W, Huber, R, Bacher, A, Rohdich, F. | | Deposit date: | 2003-04-10 | | Release date: | 2003-06-17 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystal Structure of the Type II Isopentenyl Diphosphate:Dimethylallyl Diphosphate Isomerase from Bacillus subtilis
J.Mol.Biol., 329, 2003
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1U40
 | | IspF with 4-diphosphocytidyl-2C-methyl-D-erythritol | | Descriptor: | 2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase, 4-DIPHOSPHOCYTIDYL-2-C-METHYL-D-ERYTHRITOL, ZINC ION | | Authors: | Steinbacher, S, Kaiser, J, Wungsintaweekul, J, Hecht, S, Eisenreich, W, Gerhardt, S, Bacher, A, Rohdich, F. | | Deposit date: | 2004-07-23 | | Release date: | 2004-08-31 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structure of 2C-Methyl-D-Erythritol-2,4-Cyclodiphosphate Synthase Involved in Mevalonate Independent Biosynthesis of Isoprenoids
J.Mol.Biol., 316, 2002
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1PKV
 | | The N-terminal domain of riboflavin synthase in complex with riboflavin | | Descriptor: | RIBOFLAVIN, Riboflavin synthase alpha chain | | Authors: | Meining, W, Eberhardt, S, Bacher, A, Ladenstein, R. | | Deposit date: | 2003-06-06 | | Release date: | 2004-06-08 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | The structure of the N-terminal domain of riboflavin synthase in complex with riboflavin at 2.6A resolution.
J.Mol.Biol., 331, 2003
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1U3L
 | | IspF with Mg and CDP | | Descriptor: | 2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase, CYTIDINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Steinbacher, S, Kaiser, J, Wungsintaweekul, J, Hechst, S, Eisenreich, W, Gerhardt, S, Bacher, A, Rohdich, F. | | Deposit date: | 2004-07-22 | | Release date: | 2004-08-31 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structure of 2C-Methyl-D-Erythritol-2,4-Cyclodiphosphate Synthase Involved in Mevalonate Independent Biosynthesis of Isoprenoids
J.Mol.Biol., 316, 2002
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1U43
 | | IspF with 4-diphosphocytidyl-2c-methyl-D-erythritol 2-phosphate | | Descriptor: | 2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase, 4-DIPHOSPHOCYTIDYL-2-C-METHYL-D-ERYTHRITOL 2-PHOSPHATE | | Authors: | Steinbacher, S, Kaiser, J, Wungsintaweekul, J, Hecht, S, Eisenreich, W, Gerhardt, S, Bacher, A, Rohdich, F. | | Deposit date: | 2004-07-23 | | Release date: | 2004-08-31 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Structure of 2C-Methyl-D-Erythritol-2,4-Cyclodiphosphate Synthase Involved in Mevalonate Independent Biosynthesis of Isoprenoids
J.Mol.Biol., 316, 2002
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1U3P
 | | IspF native | | Descriptor: | 2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase, ZINC ION | | Authors: | Steinbacher, S, Kaiser, J, Wungsintaweekul, J, Hecht, S, Eisenreich, W, Gerhardt, S, Bacher, A, Rohdich, F. | | Deposit date: | 2004-07-22 | | Release date: | 2004-08-31 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | Structure of 2C-Methyl-D-Erythritol-2,4-Cyclodiphosphate Synthase Involved in Mevalonate Independent Biosynthesis of Isoprenoids
J.Mol.Biol., 316, 2002
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3O8W
 | | Archaeoglobus fulgidus GlnK1 | | Descriptor: | ACETATE ION, Nitrogen regulatory protein P-II (GlnB-1) | | Authors: | Litz, C, Helfmann, S, Gerhardt, S, Andrade, S.L.A. | | Deposit date: | 2010-08-03 | | Release date: | 2011-02-09 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.28 Å) | | Cite: | Structure of GlnK1, a signalling protein from Archaeoglobus fulgidus.
Acta Crystallogr.,Sect.F, 67, 2011
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