7ZZD
 
 | | Crystal structure of NAD kinase 1 from Listeria monocytogenes in complex with a linear di-adenosine derivative | | Descriptor: | 2-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[3-[6-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-[(3-azanylpropanoylamino)methyl]-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]prop-2-ynyl]amino]ethanoic acid, CITRIC ACID, NAD kinase 1 | | Authors: | Gelin, M, Labesse, G. | | Deposit date: | 2022-05-25 | | Release date: | 2023-01-11 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Synthesis and structure-activity relationship studies of original cyclic diadenosine derivatives as nanomolar inhibitors of NAD kinase from pathogenic bacteria.
Eur.J.Med.Chem., 246, 2023
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7ZZB
 | | Crystal structure of NAD kinase 1 from Listeria monocytogenes in complex with a linear di-adenosine derivative | | Descriptor: | 2-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[3-[6-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-[(2-azanylethylcarbamoylamino)methyl]-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]prop-2-ynyl]amino]ethanoic acid, CITRIC ACID, NAD kinase 1 | | Authors: | Gelin, M, Labesse, G. | | Deposit date: | 2022-05-25 | | Release date: | 2023-01-11 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.56 Å) | | Cite: | Synthesis and structure-activity relationship studies of original cyclic diadenosine derivatives as nanomolar inhibitors of NAD kinase from pathogenic bacteria.
Eur.J.Med.Chem., 246, 2023
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7ZZE
 | | Crystal structure of NAD kinase 1 from Listeria monocytogenes in complex with a linear di-adenosine derivative | | Descriptor: | (1~{R},25~{R},26~{S},27~{R})-14-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-7-azanyl-26,27-bis(oxidanyl)-28-oxa-2,4,6,9,14,17,21,23-octazatetracyclo[23.2.1.0^{2,10}.0^{3,8}]octacosa-3(8),4,6,9-tetraen-11-yne-16,22-dione, CITRIC ACID, NAD kinase 1 | | Authors: | Gelin, M, Labesse, G. | | Deposit date: | 2022-05-25 | | Release date: | 2023-01-11 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Synthesis and structure-activity relationship studies of original cyclic diadenosine derivatives as nanomolar inhibitors of NAD kinase from pathogenic bacteria.
Eur.J.Med.Chem., 246, 2023
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8A9V
 | | Crystal structure of NAD kinase 1 from Listeria monocytogenes in complex with a linear di-adenosine derivative | | Descriptor: | CITRIC ACID, NAD kinase 1, ~{N}-[[(2~{R},3~{S},4~{R},5~{R})-5-[8-[3-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy]prop-1-ynyl]-6-azanyl-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-2-azanyl-ethanesulfonamide | | Authors: | Gelin, M, Labesse, G. | | Deposit date: | 2022-06-29 | | Release date: | 2023-01-11 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.984 Å) | | Cite: | Synthesis and structure-activity relationship studies of original cyclic diadenosine derivatives as nanomolar inhibitors of NAD kinase from pathogenic bacteria.
Eur.J.Med.Chem., 246, 2023
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3QYU
 | | Crystal structure of human cyclophilin D at 1.54 A resolution at room temperature | | Descriptor: | Peptidyl-prolyl cis-trans isomerase F | | Authors: | Colliandre, L, Gelin, M, Labesse, G, Guichou, J.-F. | | Deposit date: | 2011-03-04 | | Release date: | 2011-08-24 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.54 Å) | | Cite: | In-plate protein crystallization, in situ ligand soaking and X-ray diffraction.
Acta Crystallogr.,Sect.D, 67, 2011
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4XNE
 | | Crystal structure of ERK2 in complex with an inhibitor | | Descriptor: | 1-phenyl-1H-1,2,4-triazole-3,5-diamine, Mitogen-activated protein kinase 1, SULFATE ION | | Authors: | Gelin, M, Allemand, F, Labesse, G, Guichou, J.F. | | Deposit date: | 2015-01-15 | | Release date: | 2015-08-12 | | Last modified: | 2015-08-19 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Combining `dry' co-crystallization and in situ diffraction to facilitate ligand screening by X-ray crystallography.
Acta Crystallogr.,Sect.D, 71, 2015
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4XN6
 | | Crystal structure at room temperature of hen-egg lysozyme in complex with benzamidine | | Descriptor: | BENZAMIDINE, Lysozyme C | | Authors: | Gelin, M, Allemand, F, Labesse, G, Guichou, J.F. | | Deposit date: | 2015-01-15 | | Release date: | 2015-08-12 | | Last modified: | 2021-08-04 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Combining `dry' co-crystallization and in situ diffraction to facilitate ligand screening by X-ray crystallography.
Acta Crystallogr.,Sect.D, 71, 2015
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4XOZ
 | | Crystal structure of ERK2 in complex with an inhibitor | | Descriptor: | Mitogen-activated protein kinase 1, N~1~-[3-(benzyloxy)benzyl]-1H-tetrazole-1,5-diamine, SULFATE ION | | Authors: | Gelin, M, Allemand, F, Labesse, G, Guichou, J.F. | | Deposit date: | 2015-01-16 | | Release date: | 2015-08-12 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Combining `dry' co-crystallization and in situ diffraction to facilitate ligand screening by X-ray crystallography.
Acta Crystallogr.,Sect.D, 71, 2015
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4XRL
 | | Crystal structure at room temperature of Erk2 in complex with an inhibitor | | Descriptor: | 1H-pyrrolo[2,3-b]pyridine-3-carbonitrile, Mitogen-activated protein kinase 1, SULFATE ION | | Authors: | Gelin, M, Allemand, F, Labesse, G, Guichou, J.F. | | Deposit date: | 2015-01-21 | | Release date: | 2016-03-23 | | Last modified: | 2016-03-30 | | Method: | X-RAY DIFFRACTION (2.554 Å) | | Cite: | Combining 'dry' co-crystallization and in situ diffraction to facilitate ligand screening by X-ray crystallography.
Acta Crystallogr.,Sect.D, 71, 2015
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4XNC
 | | Crystal structure at room temperature of cyclophilin D in complex with an inhibitor | | Descriptor: | Peptidyl-prolyl cis-trans isomerase F, mitochondrial, ethyl N-[(4-aminobenzyl)carbamoyl]glycinate | | Authors: | Gelin, M, Allemand, F, Labesse, G, Guichou, J.F. | | Deposit date: | 2015-01-15 | | Release date: | 2015-08-12 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.23 Å) | | Cite: | Combining `dry' co-crystallization and in situ diffraction to facilitate ligand screening by X-ray crystallography.
Acta Crystallogr.,Sect.D, 71, 2015
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4XOY
 | | Crystal structure of ERK2 in complex with an inhibitor | | Descriptor: | 2-amino-1,9-dihydro-6H-purine-6-thione, Mitogen-activated protein kinase 1, SULFATE ION | | Authors: | Gelin, M, Allemand, F, Labesse, G, Guichou, J.F. | | Deposit date: | 2015-01-16 | | Release date: | 2015-08-12 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Combining `dry' co-crystallization and in situ diffraction to facilitate ligand screening by X-ray crystallography.
Acta Crystallogr.,Sect.D, 71, 2015
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4XP0
 | | Crystal structure of ERK2 in complex with an inhibitor | | Descriptor: | 1H-pyrrolo[2,3-b]pyridine-3-carbonitrile, DIMETHYL SULFOXIDE, Mitogen-activated protein kinase 1, ... | | Authors: | Gelin, M, Allemand, F, Labesse, G, Guichou, J.F. | | Deposit date: | 2015-01-16 | | Release date: | 2015-08-12 | | Last modified: | 2017-09-06 | | Method: | X-RAY DIFFRACTION (1.46 Å) | | Cite: | Combining `dry' co-crystallization and in situ diffraction to facilitate ligand screening by X-ray crystallography.
Acta Crystallogr.,Sect.D, 71, 2015
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4XRJ
 | | Crystal structure of ERK2 in complex with an inhibitor | | Descriptor: | Mitogen-activated protein kinase 1, N~1~-[3-(benzyloxy)benzyl]-1H-tetrazole-1,5-diamine, SULFATE ION | | Authors: | Gelin, M, Allemand, F, Labesse, G, Guichou, J.F. | | Deposit date: | 2015-01-21 | | Release date: | 2015-08-12 | | Last modified: | 2015-08-19 | | Method: | X-RAY DIFFRACTION (1.69 Å) | | Cite: | Combining `dry' co-crystallization and in situ diffraction to facilitate ligand screening by X-ray crystallography.
Acta Crystallogr.,Sect.D, 71, 2015
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4ZSD
 | | Human Cyclophilin D Complexed with an Inhibitor at room temperature | | Descriptor: | 1-(4-aminobenzyl)-3-[(2S)-4-(methylsulfanyl)-1-{(2R)-2-[2-(methylsulfanyl)phenyl]pyrrolidin-1-yl}-1-oxobutan-2-yl]urea, Peptidyl-prolyl cis-trans isomerase F, mitochondrial | | Authors: | Gelin, M, Delfosse, V, Allemand, F, Hoh, F, Sallaz-Damaz, Y, Pirocchi, M, Bourguet, W, Ferrer, J.-L, Labesse, G, Guichou, J.-F. | | Deposit date: | 2015-05-13 | | Release date: | 2015-08-12 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Combining `dry' co-crystallization and in situ diffraction to facilitate ligand screening by X-ray crystallography.
Acta Crystallogr.,Sect.D, 71, 2015
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4ZSC
 | | Human Cyclophilin D Complexed with an Inhibitor at room temperature | | Descriptor: | Peptidyl-prolyl cis-trans isomerase F, mitochondrial, ethyl N-[(4-aminobenzyl)carbamoyl]glycinate | | Authors: | Gelin, M, Delfosse, V, Allemand, F, Hoh, F, Sallaz-Damaz, Y, Pirocchi, M, Bourguet, W, Ferrer, J.-L, Labesse, G, Guichou, J.-F. | | Deposit date: | 2015-05-13 | | Release date: | 2015-08-12 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Combining `dry' co-crystallization and in situ diffraction to facilitate ligand screening by X-ray crystallography.
Acta Crystallogr.,Sect.D, 71, 2015
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6EWX
 | | Structure of Pragmin pseudo-kinase reveals a dimerization mechanism to regulate protein tyrosine phosphorylation and nuclear transcription | | Descriptor: | PEAK1-related kinase-activating pseudokinase 1, SULFATE ION | | Authors: | Gelin, M, Allemand, F, Fournet, A, Labesse, G. | | Deposit date: | 2017-11-06 | | Release date: | 2018-01-31 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.771 Å) | | Cite: | Dimerization of the Pragmin Pseudo-Kinase Regulates Protein Tyrosine Phosphorylation.
Structure, 26, 2018
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6FJB
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6FLE
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6FJZ
 | | Crystal structure of ERK2 in complex with an adenosine derivative | | Descriptor: | (2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)-~{N}-prop-2-ynyl-oxolane-2-carboxamide, Mitogen-activated protein kinase 1, SULFATE ION | | Authors: | Gelin, M, Labesse, G. | | Deposit date: | 2018-01-23 | | Release date: | 2019-02-06 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.864 Å) | | Cite: | Crystal structure of ERK2 in complex with an adenosine derivative
To be published
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6FI6
 | | Crystal structure of ERK2 in complex with an adenosine derivative | | Descriptor: | (2~{R},3~{R},4~{S},5~{R})-2-(6-azanyl-8-diazanyl-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol, DIMETHYL SULFOXIDE, Mitogen-activated protein kinase 1, ... | | Authors: | Gelin, M, Labesse, G. | | Deposit date: | 2018-01-17 | | Release date: | 2019-01-30 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Crystal structure of ERK2 in complex with an adenosine derivative
To be published
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6FN5
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3H0F
 | | Crystal structure of the human Fyn SH3 R96W mutant | | Descriptor: | 1-METHOXY-2-[2-(2-METHOXY-ETHOXY]-ETHANE, Proto-oncogene tyrosine-protein kinase Fyn | | Authors: | Ponchon, L, Hoh, F, Labesse, G, Dumas, C, Arold, S.T. | | Deposit date: | 2009-04-09 | | Release date: | 2010-04-21 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.61 Å) | | Cite: | Synergy and allostery in ligand binding by HIV-1 Nef.
Biochem.J., 478, 2021
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2KLH
 | | NMR Structure of RCL in complex with GMP | | Descriptor: | GUANOSINE-5'-MONOPHOSPHATE, c-Myc-responsive protein Rcl | | Authors: | Padilla, A, Yang, Y, Labesse, G, Zhang, C, Kaminski, P.A. | | Deposit date: | 2009-07-02 | | Release date: | 2009-10-20 | | Last modified: | 2024-05-29 | | Method: | SOLUTION NMR | | Cite: | Structural characterization of the mammalian deoxynucleotide N-hydrolase Rcl and its stabilizing interactions with two inhibitors
J.Mol.Biol., 394, 2009
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6RGE
 | | Crystal structure of NAD kinase 1 from Listeria monocytogenes in complex with an inhibitor | | Descriptor: | CITRIC ACID, NAD kinase 1, [(2~{R},3~{R},4~{R},5~{R})-2-[8-[3-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy]prop-1-ynyl]-6-azanyl-purin-9-yl]-5-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl] dihydrogen phosphate | | Authors: | Gelin, M, Labesse, G. | | Deposit date: | 2019-04-16 | | Release date: | 2020-05-13 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.801 Å) | | Cite: | Crystal structure of NAD kinase 1 from Listeria monocytogenes in complex with an inhibitor
To Be Published
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6RGF
 | | Crystal structure of NAD kinase 1 from Listeria monocytogenes in complex with an inhibitor | | Descriptor: | CITRIC ACID, NAD kinase 1, [(2~{R},3~{R},4~{R},5~{R})-2-[8-[3-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-methyl-amino]prop-1-ynyl]-6-azanyl-purin-9-yl]-5-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl] dihydrogen phosphate | | Authors: | Gelin, M, Labesse, G. | | Deposit date: | 2019-04-16 | | Release date: | 2020-05-13 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Crystal structure of NAD kinase 1 from Listeria monocytogenes in complex with an inhibitor
To Be Published
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