3V7W
 
 | | Crystal structure of NAD kinase 1 from Listeria monocytogenes in complex with 5'-azido-5'-deoxyadenosine | | Descriptor: | 5'-azido-5'-deoxyadenosine, CITRIC ACID, GLYCEROL, ... | | Authors: | Gelin, M, Poncet-Montange, G, Assairi, L, Morellato, L, Huteau, V, Dugu, L, Dussurget, O, Pochet, S, Labesse, G. | | Deposit date: | 2011-12-22 | | Release date: | 2012-03-14 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.0102 Å) | | Cite: | Screening and In Situ Synthesis Using Crystals of a NAD Kinase Lead to a Potent Antistaphylococcal Compound.
Structure, 20, 2012
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3V8M
 | | Crystal structure of NAD kinase 1 from Listeria monocytogenes in complexe with 5'-azido-8-bromo-5'-deoxyadenosine | | Descriptor: | 5'-azido-8-bromo-5'-deoxyadenosine, CITRIC ACID, Probable inorganic polyphosphate/ATP-NAD kinase 1 | | Authors: | Gelin, M, Poncet-Montange, G, Assairi, L, Morellato, L, Huteau, V, Dugu, L, Dussurget, O, Pochet, S, Labesse, G. | | Deposit date: | 2011-12-23 | | Release date: | 2012-03-14 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.48 Å) | | Cite: | Screening and In Situ Synthesis Using Crystals of a NAD Kinase Lead to a Potent Antistaphylococcal Compound.
Structure, 20, 2012
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3V8Q
 | | Crystal structure of NAD kinase 1 H223E mutant from Listeria monocytogenes in complex with 5'-amino-5'-deoxyadenosine | | Descriptor: | 5'-amino-5'-deoxyadenosine, CITRIC ACID, GLYCEROL, ... | | Authors: | Gelin, M, Poncet-Montange, G, Assairi, L, Morellato, L, Huteau, V, Dugu, L, Dussurget, O, Pochet, S, Labesse, G. | | Deposit date: | 2011-12-23 | | Release date: | 2012-03-14 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.37 Å) | | Cite: | Screening and In Situ Synthesis Using Crystals of a NAD Kinase Lead to a Potent Antistaphylococcal Compound.
Structure, 20, 2012
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8B47
 | | Crystal structure of NAD kinase 1 from Listeria monocytogenes in complex with a cyclic di-adenosine derivative | | Descriptor: | (1~{R},23~{R},24~{S},25~{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-24,25-bis(oxidanyl)-20,20-bis(oxidanylidene)-26-oxa-20$l^{6}-thia-2,4,6,9,14,17,21-heptazatetracyclo[21.2.1.0^{2,10}.0^{3,8}]hexacosa-3,5,7,9-tetraen-11-yn-16-one, NAD kinase 1, PENTAETHYLENE GLYCOL, ... | | Authors: | Gelin, M, Labesse, G. | | Deposit date: | 2022-09-20 | | Release date: | 2023-01-11 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.53 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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7QVS
 | | Pseudomonas aeruginosa nicotinamide adenine dinucleotide kinase (NADK) structure in complex with NADP | | Descriptor: | NAD kinase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, PHOSPHATE ION | | Authors: | Rahimova, R, Gelin, M, Labesse, G, Lionne, C. | | Deposit date: | 2022-01-23 | | Release date: | 2022-09-14 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structure-based design, synthesis and biological evaluation of a NAD + analogue targeting Pseudomonas aeruginosa NAD kinase.
Febs J., 290, 2023
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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: | 2021-11-10 | | 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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3R2J
 | | Crystal Structure of PnC1 from L. infantum in complex with nicotinate | | Descriptor: | Alpha/beta-hydrolase-like protein, CHLORIDE ION, NICOTINIC ACID, ... | | Authors: | Gazanion, E, Garcia, D, Guichou, J.-F, Labesse, G, Sereno, D, Vergnes, B. | | Deposit date: | 2011-03-14 | | Release date: | 2011-08-24 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.68 Å) | | Cite: | The Leishmania nicotinamidase is essential for NAD(+) production and parasite proliferation.
Mol.Microbiol., 82, 2011
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4XP3
 | | Crystal structure of ERK2 in complex with an inhibitor | | Descriptor: | 2-amino-1,9-dihydro-6H-purine-6-thione, 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: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.782 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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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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4XP2
 | | Crystal structure of ERK2 in complex with an inhibitor | | Descriptor: | 1-phenyl-1H-1,2,4-triazole-3,5-diamine, 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: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.748 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: | 2015-08-19 | | 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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5DHT
 | | Crystal structure of NAD kinase 1 from Listeria monocytogenes in complex with a novel inhibitor | | Descriptor: | 5'-azido-8-[(2-{[2-(3-bromophenyl)ethyl]amino}-2-oxoethyl)sulfanyl]-5'-deoxyadenosine, CITRIC ACID, GLYCEROL, ... | | Authors: | Gelin, M, Paoletti, J, Assairi, L, Huteau, V, Pochet, S, Labesse, G. | | Deposit date: | 2015-08-31 | | Release date: | 2016-09-14 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.59 Å) | | Cite: | 8-Thioalkyl-adenosine derivatives inhibit Listeria monocytogenes NAD kinase through a novel binding mode.
Eur.J.Med.Chem., 124, 2016
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5DHS
 | | Crystal structure of NAD kinase 1 from Listeria monocytogenes in complex with a novel inhibitor | | Descriptor: | 5'-azido-5'-deoxy-8-[(2-{[2-(3-ethynylphenyl)ethyl]amino}-2-oxoethyl)sulfanyl]adenosine, CITRIC ACID, GLYCEROL, ... | | Authors: | Gelin, M, Paoletti, J, Assairi, L, Huteau, V, Pochet, S, Labesse, G. | | Deposit date: | 2015-08-31 | | Release date: | 2016-09-14 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.62 Å) | | Cite: | 8-Thioalkyl-adenosine derivatives inhibit Listeria monocytogenes NAD kinase through a novel binding mode.
Eur.J.Med.Chem., 124, 2016
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5DHU
 | | Crystal structure of NAD kinase 1 from Listeria monocytogenes in complex with a novel inhibitor | | Descriptor: | 5'-azido-5'-deoxy-8-[(2-{[2-(1H-indol-3-yl)ethyl]amino}-2-oxoethyl)sulfanyl]adenosine, CITRIC ACID, GLYCEROL, ... | | Authors: | Gelin, M, Paoletti, J, Assairi, L, Huteau, V, Pochet, S, Labesse, G. | | Deposit date: | 2015-08-31 | | Release date: | 2016-09-14 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.33 Å) | | Cite: | 8-Thioalkyl-adenosine derivatives inhibit Listeria monocytogenes NAD kinase through a novel binding mode.
Eur.J.Med.Chem., 124, 2016
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5DHQ
 | | Crystal structure of NAD kinase 1 from Listeria monocytogenes in complex with a novel inhibitor | | Descriptor: | 8-[(2-{[2-(3-bromophenyl)ethyl]amino}-2-oxoethyl)sulfanyl]adenosine, CITRIC ACID, GLYCEROL, ... | | Authors: | Gelin, M, Paoletti, J, Assairi, L, Huteau, V, Pochet, S, Labesse, G. | | Deposit date: | 2015-08-31 | | Release date: | 2016-09-14 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.29 Å) | | Cite: | 8-Thioalkyl-adenosine derivatives inhibit Listeria monocytogenes NAD kinase through a novel binding mode.
Eur.J.Med.Chem., 124, 2016
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5DHR
 | | Crystal structure of NAD kinase 1 from Listeria monocytogenes in complex with a novel inhibitor | | Descriptor: | 5'-azido-8-[(2-{[2-(1H-benzimidazol-2-yl)ethyl]amino}-2-oxoethyl)sulfanyl]-5'-deoxyadenosine, CITRIC ACID, GLYCEROL, ... | | Authors: | Gelin, M, Paoletti, J, Assairi, L, Huteau, V, Pochet, S, Labesse, G. | | Deposit date: | 2015-08-31 | | Release date: | 2016-09-14 | | Last modified: | 2017-09-06 | | Method: | X-RAY DIFFRACTION (2.31 Å) | | Cite: | 8-Thioalkyl-adenosine derivatives inhibit Listeria monocytogenes NAD kinase through a novel binding mode.
Eur.J.Med.Chem., 124, 2016
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5DHP
 | | Crystal structure of NAD kinase 1 from Listeria monocytogenes in complex with a novel inhibitor | | Descriptor: | 8-({2-oxo-2-[(2-phenylethyl)amino]ethyl}sulfanyl)adenosine, CITRIC ACID, GLYCEROL, ... | | Authors: | Gelin, M, Paoletti, J, Assairi, L, Huteau, V, Pochet, S, Labesse, G. | | Deposit date: | 2015-08-31 | | Release date: | 2016-09-14 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.27 Å) | | Cite: | 8-Thioalkyl-adenosine derivatives inhibit Listeria monocytogenes NAD kinase through a novel binding mode.
Eur.J.Med.Chem., 124, 2016
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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: | 2015-08-19 | | 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: | 2015-08-19 | | 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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