5DRY
 
 | | Crystal structure of Dot1L in complex with inhibitor CPD3 [N-(1-(2-chlorophenyl)-1H-indol-6-yl)-2-(2-(5-(2-chlorophenyl)-1H-tetrazol-1-yl)acetyl)hydrazinecarboxamide] | | Descriptor: | Histone-lysine N-methyltransferase, H3 lysine-79 specific, N-[1-(2-chlorophenyl)-1H-indol-6-yl]-2-{[5-(2-chlorophenyl)-1H-tetrazol-1-yl]acetyl}hydrazinecarboxamide, ... | | Authors: | Scheufler, C, Gaul, C, Be, C, Moebitz, H. | | Deposit date: | 2015-09-16 | | Release date: | 2016-06-15 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.41 Å) | | Cite: | Discovery of Novel Dot1L Inhibitors through a Structure-Based Fragmentation Approach.
Acs Med.Chem.Lett., 7, 2016
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5MW4
 | | Crystal structure of Dot1L in complex with inhibitor CPD7 [N-(3-(((R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl)(methyl)amino)propyl)-2-(3-(2-chloro-3-(2-methylpyridin-3-yl)benzo[b]thiophen-5-yl)ureido)acetamide] | | Descriptor: | Histone-lysine N-methyltransferase, H3 lysine-79 specific, N~2~-{[2-chloro-3-(2-methylpyridin-3-yl)-1-benzothiophen-5-yl]carbamoyl}-N-(3-{methyl[(3R)-1-(5H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]amino}propyl)glycinamide, ... | | Authors: | Be, C, Koch, E, Gaul, C, Stauffer, F, Moebitz, H, Scheufler, C. | | Deposit date: | 2017-01-18 | | Release date: | 2017-03-22 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.19 Å) | | Cite: | Discovery of Potent, Selective, and Structurally Novel Dot1L Inhibitors by a Fragment Linking Approach.
ACS Med Chem Lett, 8, 2017
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5MW3
 | | Crystal structure of Dot1L in complex with inhibitor CPD1 [N6-(2,6-dichlorophenyl)-N6-(pent-2-yn-1-yl)quinoline-4,6-diamine] and inhibitor CPD2 [(R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-amine] | | Descriptor: | (3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-amine, Histone-lysine N-methyltransferase, H3 lysine-79 specific, ... | | Authors: | Be, C, Koch, E, Gaul, C, Stauffer, F, Moebitz, H, Scheufler, C. | | Deposit date: | 2017-01-18 | | Release date: | 2017-03-22 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.09 Å) | | Cite: | Discovery of Potent, Selective, and Structurally Novel Dot1L Inhibitors by a Fragment Linking Approach.
ACS Med Chem Lett, 8, 2017
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5MVS
 | | Crystal structure of Dot1L in complex with adenosine and inhibitor CPD1 [N6-(2,6-dichlorophenyl)-N6-(pent-2-yn-1-yl)quinoline-4,6-diamine] | | Descriptor: | ADENOSINE, Histone-lysine N-methyltransferase, H3 lysine-79 specific, ... | | Authors: | Be, C, Koch, E, Gaul, C, Stauffer, F, Moebitz, H, Scheufler, C. | | Deposit date: | 2017-01-17 | | Release date: | 2017-03-22 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.18 Å) | | Cite: | Discovery of Potent, Selective, and Structurally Novel Dot1L Inhibitors by a Fragment Linking Approach.
ACS Med Chem Lett, 8, 2017
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5DRT
 | | Crystal structure of Dot1L in complex with inhibitor CPD2 [2-(2-(5-((2-chlorophenoxy)methyl)-1H-tetrazol-1-yl)acetyl)-N-(4-chlorophenyl)hydrazinecarboxamide] | | Descriptor: | 2-({5-[(2-chlorophenoxy)methyl]-1H-tetrazol-1-yl}acetyl)-N-(4-chlorophenyl)hydrazinecarboxamide, Histone-lysine N-methyltransferase, H3 lysine-79 specific, ... | | Authors: | Scheufler, C, Gaul, C, Be, C, Moebitz, H. | | Deposit date: | 2015-09-16 | | Release date: | 2016-06-15 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.69 Å) | | Cite: | Discovery of Novel Dot1L Inhibitors through a Structure-Based Fragmentation Approach.
Acs Med.Chem.Lett., 7, 2016
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5DSX
 | | Crystal structure of Dot1L in complex with inhibitor CPD10 [6'-chloro-1,4-dimethyl-5'-(2-methyl-6-((4-(methylamino)pyrimidin-2-yl)amino)-1H-indol-1-yl)-[3,3'-bipyridin]-2(1H)-one] | | Descriptor: | 6'-chloro-1,4-dimethyl-5'-(2-methyl-6-{[4-(methylamino)pyrimidin-2-yl]amino}-1H-indol-1-yl)-3,3'-bipyridin-2(1H)-one, Histone-lysine N-methyltransferase, H3 lysine-79 specific, ... | | Authors: | Scheufler, C, Gaul, C, Be, C, Moebitz, H. | | Deposit date: | 2015-09-17 | | Release date: | 2016-06-15 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.41 Å) | | Cite: | Discovery of Novel Dot1L Inhibitors through a Structure-Based Fragmentation Approach.
Acs Med.Chem.Lett., 7, 2016
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5DT2
 | | Crystal structure of Dot1L in complex with inhibitor CPD11 [N4-methyl-N2-(2-methyl-1-(2-phenoxyphenyl)-1H-indol-6-yl)pyrimidine-2,4-diamine] | | Descriptor: | Histone-lysine N-methyltransferase, H3 lysine-79 specific, N~4~-methyl-N~2~-[2-methyl-1-(2-phenoxyphenyl)-1H-indol-6-yl]pyrimidine-2,4-diamine, ... | | Authors: | Scheufler, C, Gaul, C, Be, C, Moebitz, H. | | Deposit date: | 2015-09-17 | | Release date: | 2016-06-15 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Discovery of Novel Dot1L Inhibitors through a Structure-Based Fragmentation Approach.
Acs Med.Chem.Lett., 7, 2016
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6G5R
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6G5S
 | | Solution structure of the TPR domain of the cell division coordinator, CpoB | | Descriptor: | Cell division coordinator CpoB | | Authors: | Simorre, J.P, Maya Martinez, R.C, Bougault, C, Vollmer, W, Egan, A. | | Deposit date: | 2018-03-29 | | Release date: | 2018-08-08 | | Last modified: | 2024-06-19 | | Method: | SOLUTION NMR | | Cite: | Induced conformational changes activate the peptidoglycan synthase PBP1B.
Mol. Microbiol., 110, 2018
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6FZK
 | | NMR structure of UB2H, regulatory domain of PBP1b from E. coli | | Descriptor: | Penicillin-binding protein 1B | | Authors: | Simorre, J.P, Maya Martinez, R.C, Bougault, C, Egan, A.J.F, Vollmer, W. | | Deposit date: | 2018-03-15 | | Release date: | 2019-02-20 | | Last modified: | 2024-06-19 | | Method: | SOLUTION NMR | | Cite: | Induced conformational changes activate the peptidoglycan synthase PBP1B.
Mol. Microbiol., 110, 2018
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3ZFJ
 | | N-terminal domain of pneumococcal PhtD protein with bound Zn(II) | | Descriptor: | PNEUMOCOCCAL HISTIDINE TRIAD PROTEIN D, ZINC ION | | Authors: | Bersch, B, Bougault, C, Favier, A, Gabel, F, Roux, L, Vernet, T, Durmort, C. | | Deposit date: | 2012-12-11 | | Release date: | 2013-11-20 | | Last modified: | 2024-06-19 | | Method: | SOLUTION NMR | | Cite: | New Insights Into Histidine Triad Proteins: Solution Structure of a Streptococcus Pneumoniae Phtd Domain and Zinc Transfer to Adcaii.
Plos One, 8, 2013
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4A52
 | | NMR structure of the imipenem-acylated L,D-transpeptidase from Bacillus subtilis | | Descriptor: | (5R)-5-[(1S,2R)-1-formyl-2-hydroxypropyl]-3-[(2-{[(E)-iminomethyl]amino}ethyl)sulfanyl]-4,5-dihydro-1H-pyrrole-2-carboxylic acid, PUTATIVE L, D-TRANSPEPTIDASE YKUD | | Authors: | Lecoq, L, Simorre, J, Bougault, C, Arthur, M, Hugonnet, J, Veckerle, C, Pessey, O. | | Deposit date: | 2011-10-24 | | Release date: | 2012-05-30 | | Last modified: | 2018-01-24 | | Method: | SOLUTION NMR | | Cite: | Dynamics Induced by Beta-Lactam Antibiotics in the Active Site of Bacillus subtilis L,D-Transpeptidase.
Structure, 20, 2012
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2GMO
 | | NMR-structure of an independently folded C-terminal domain of influenza polymerase subunit PB2 | | Descriptor: | Polymerase basic protein 2 | | Authors: | Boudet, J, Tarendeau, F, Guilligay, D, Mas, P, Bougault, C.M, Cusack, S, Simorre, J.-P, Hart, D.J. | | Deposit date: | 2006-04-07 | | Release date: | 2007-02-27 | | Last modified: | 2024-05-29 | | Method: | SOLUTION NMR | | Cite: | Structure and nuclear import function of the C-terminal domain of influenza virus polymerase PB2 subunit.
Nat.Struct.Mol.Biol., 14, 2007
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3ZQD
 | | B. subtilis L,D-transpeptidase | | Descriptor: | L, D-TRANSPEPTIDASE YKUD | | Authors: | Lecoq, L, Simorre, J.-P, Bougault, C, Arthur, M, Hugonnet, J.-E, Veckerle, C, Pessey, O. | | Deposit date: | 2011-06-09 | | Release date: | 2012-05-23 | | Last modified: | 2024-06-19 | | Method: | SOLUTION NMR | | Cite: | Dynamics Induced by Beta-Lactam Antibiotics in the Active Site of Bacillus subtilis L,D-Transpeptidase.
Structure, 20, 2012
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2NDA
 | | Solution structure of MapZ extracellular domain second subdomain | | Descriptor: | Mid-cell-anchored protein Z | | Authors: | Jean, N.L, Manuse, S, Guinot, M, Bougault, C.M, Grangeasse, C, Simorre, J.-P. | | Deposit date: | 2016-05-11 | | Release date: | 2016-06-29 | | Last modified: | 2024-05-01 | | Method: | SOLUTION NMR | | Cite: | Structure-function analysis of the extracellular domain of the pneumococcal cell division site positioning protein MapZ.
Nat Commun, 7, 2016
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2ND9
 | | Solution structure of MapZ extracellular domain first subdomain | | Descriptor: | Mid-cell-anchored protein Z | | Authors: | Jean, N.L, Manuse, S, Guinot, M, Bougault, C.M, Grangeasse, C, Simorre, J.-P. | | Deposit date: | 2016-05-11 | | Release date: | 2016-06-29 | | Last modified: | 2024-05-01 | | Method: | SOLUTION NMR | | Cite: | Structure-function analysis of the extracellular domain of the pneumococcal cell division site positioning protein MapZ.
Nat Commun, 7, 2016
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2MTZ
 | | Haddock model of Bacillus subtilis L,D-transpeptidase in complex with a peptidoglycan hexamuropeptide | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-N-acetyl-beta-muramic acid-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-N-acetyl-beta-muramic acid-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-N-acetyl-beta-muramic acid-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-N-acetyl-beta-muramic acid-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-N-acetyl-beta-muramic acid-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-N-acetyl-beta-muramic acid, Putative L,D-transpeptidase YkuD, intact bacterial peptidoglycan | | Authors: | Schanda, P, Triboulet, S, Laguri, C, Bougault, C, Ayala, I, Callon, M, Arthur, M, Simorre, J. | | Deposit date: | 2014-09-02 | | Release date: | 2015-01-14 | | Last modified: | 2023-11-15 | | Method: | SOLID-STATE NMR | | Cite: | Atomic model of a cell-wall cross-linking enzyme in complex with an intact bacterial peptidoglycan.
J.Am.Chem.Soc., 136, 2014
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2MHK
 | | E. coli LpoA N-terminal domain | | Descriptor: | Penicillin-binding protein activator LpoA | | Authors: | Jean, N.L, Bougault, C, Lodge, A, Derouaux, A, Callens, G, Egan, A, Lewis, R.J, Vollmer, W, Simorre, J. | | Deposit date: | 2013-11-26 | | Release date: | 2014-06-25 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | Elongated Structure of the Outer-Membrane Activator of Peptidoglycan Synthesis LpoA: Implications for PBP1A Stimulation.
Structure, 22, 2014
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3ZGP
 | | NMR structure of the catalytic domain from E. faecium L,D- transpeptidase acylated by ertapenem | | Descriptor: | (4R,5S)-3-({(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl}sulfanyl)-5-[(1S,2R)-1-formyl-2-hydroxypropyl]-4-methyl-4,5-dihydro-1H-pyrrole-2-carboxylic acid, ERFK/YBIS/YCFS/YNHG | | Authors: | Lecoq, L, Triboulet, S, Dubee, V, Bougault, C, Hugonnet, J.E, Arthur, M, Simorre, J.P. | | Deposit date: | 2012-12-18 | | Release date: | 2013-04-24 | | Last modified: | 2023-06-14 | | Method: | SOLUTION NMR | | Cite: | The Structure of Enterococcus Faecium L,D---Transpeptidase Acylated by Ertapenem Provides Insight Into the Inactivation Mechanism.
Acs Chem.Biol., 8, 2013
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3ZG4
 | | NMR structure of the catalytic domain from E. faecium L,D- transpeptidase | | Descriptor: | ERFK/YBIS/YCFS/YNHG | | Authors: | Lecoq, L, Dubee, V, Triboulet, S, Bougault, C, Hugonnet, J.E, Arthur, M, Simorre, J.P. | | Deposit date: | 2012-12-14 | | Release date: | 2013-04-24 | | Last modified: | 2024-06-19 | | Method: | SOLUTION NMR | | Cite: | The Structure of Enterococcus Faecium L,D---Transpeptidase Acylated by Ertapenem Provides Insight Into the Inactivation Mechanism.
Acs Chem.Biol., 8, 2013
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2MII
 | | NMR structure of E. coli LpoB | | Descriptor: | Penicillin-binding protein activator LpoB | | Authors: | Jean, N.L, Egan, A.J.F, Koumoutsi, A, Bougault, C.M, Typas, A, Vollmer, W, Simorre, J.P. | | Deposit date: | 2013-12-13 | | Release date: | 2014-05-21 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | Outer-membrane lipoprotein LpoB spans the periplasm to stimulate the peptidoglycan synthase PBP1B.
Proc.Natl.Acad.Sci.USA, 111, 2014
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