6RGD
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![BU of 6rgd by Molmil](/molmil-images/mine/6rgd) | Crystal structure of NAD kinase 1 from Listeria monocytogenes in complexe with an inhibitor | Descriptor: | (2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-[[4-[6-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]but-3-ynylamino]methyl]oxolane-3,4-diol, CITRIC ACID, NAD kinase 1 | Authors: | Gelin, M, Labesse, G. | Deposit date: | 2019-04-16 | Release date: | 2020-02-19 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | From Substrate to Fragments to Inhibitor ActiveIn VivoagainstStaphylococcus aureus. Acs Infect Dis., 6, 2020
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1UZL
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![BU of 1uzl by Molmil](/molmil-images/mine/1uzl) | MabA from Mycobacterium tuberculosis | Descriptor: | 3-OXOACYL-[ACYL-CARRIER PROTEIN] REDUCTASE, CESIUM ION | Authors: | Cohen-Gonsaud, M, Ducasse, S, Quemard, A, Labesse, G. | Deposit date: | 2004-03-14 | Release date: | 2005-03-23 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Crystal Structure of Maba from Mycobacterium Tuberculosis, a Reductase Involved in Long-Chain Fatty Acid Biosynthesis. J.Mol.Biol., 320, 2002
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1UZN
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![BU of 1uzn by Molmil](/molmil-images/mine/1uzn) | MabA from Mycobacterium tuberculosis | Descriptor: | 3-OXOACYL-[ACYL-CARRIER PROTEIN] REDUCTASE, CESIUM ION, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Cohen-Gonsaud, M, Ducasse, S, Quemard, A, Labesse, G. | Deposit date: | 2004-03-14 | Release date: | 2005-03-23 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.91 Å) | Cite: | Crystal Structure of Maba from Mycobacterium Tuberculosis, a Reductase Involved in Long-Chain Fatty Acid Biosynthesis. J.Mol.Biol., 320, 2002
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1UZM
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![BU of 1uzm by Molmil](/molmil-images/mine/1uzm) | MabA from Mycobacterium tuberculosis | Descriptor: | 3-OXOACYL-[ACYL-CARRIER PROTEIN] REDUCTASE, CESIUM ION | Authors: | Cohen-Gonsaud, M, Ducasse, S, Quemard, A, Labesse, G. | Deposit date: | 2004-03-14 | Release date: | 2005-03-23 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.49 Å) | Cite: | Crystal Structure of Maba from Mycobacterium Tuberculosis, a Reductase Involved in Long-Chain Fatty Acid Biosynthesis. J.Mol.Biol., 320, 2002
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2LQJ
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![BU of 2lqj by Molmil](/molmil-images/mine/2lqj) | |
4HX9
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![BU of 4hx9 by Molmil](/molmil-images/mine/4hx9) | Designed Phosphodeoxyribosyltransferase | Descriptor: | Nucleoside deoxyribosyltransferase, SULFATE ION, TETRAETHYLENE GLYCOL | Authors: | Kaminski, P.A, Labesse, G. | Deposit date: | 2012-11-09 | Release date: | 2013-01-16 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.68 Å) | Cite: | Phosphodeoxyribosyltransferases, designed enzymes for deoxyribonucleotides synthesis. J.Biol.Chem., 288, 2013
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1OW8
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![BU of 1ow8 by Molmil](/molmil-images/mine/1ow8) | Paxillin LD2 motif bound to the Focal Adhesion Targeting (FAT) domain of the Focal Adhesion Kinase | Descriptor: | Focal adhesion kinase 1, Paxillin | Authors: | Hoellerer, M.K, Noble, M.E.M, Labesse, G, Werner, J.M, Arold, S.T. | Deposit date: | 2003-03-28 | Release date: | 2003-10-21 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2.85 Å) | Cite: | Molecular Recognition of Paxillin LD Motifs
by the Focal Adhesion Targeting Domain Structure, 11, 2003
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4ZSD
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![BU of 4zsd by Molmil](/molmil-images/mine/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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3QYW
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![BU of 3qyw by Molmil](/molmil-images/mine/3qyw) | Crystal structure of ERK2 in complex with an inhibitor | Descriptor: | 6-(3-bromophenyl)-7H-purin-2-amine, DIMETHYL SULFOXIDE, Mitogen-activated protein kinase 1, ... | Authors: | Gelin, M, Pochet, S, Hoh, F, Pirochi, M, Guichou, J.-F, Ferrer, J.-L, Labesse, G. | Deposit date: | 2011-03-04 | Release date: | 2011-08-24 | Last modified: | 2017-11-08 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | In-plate protein crystallization, in situ ligand soaking and X-ray diffraction. Acta Crystallogr.,Sect.D, 67, 2011
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1OW6
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![BU of 1ow6 by Molmil](/molmil-images/mine/1ow6) | Paxillin LD4 motif bound to the Focal Adhesion Targeting (FAT) domain of the Focal Adhesion Kinase | Descriptor: | Focal adhesion kinase 1, Paxillin | Authors: | Hoellerer, M.K, Noble, M.E.M, Labesse, G, Campbell, I.D, Werner, J.M, Arold, S.T. | Deposit date: | 2003-03-28 | Release date: | 2003-10-21 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Molecular Recognition of Paxillin LD motifs
by the Focal Adhesion Targeting Domain Structure, 11, 2003
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4ZSC
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![BU of 4zsc by Molmil](/molmil-images/mine/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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1OW7
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![BU of 1ow7 by Molmil](/molmil-images/mine/1ow7) | Paxillin LD4 motif bound to the Focal Adhesion Targeting (FAT) domain of the Focal Adhesion Kinase | Descriptor: | Focal adhesion kinase 1, Paxillin | Authors: | Hoellerer, M.K, Noble, M.E.M, Labesse, G, Werner, J.M, Arold, S.T. | Deposit date: | 2003-03-28 | Release date: | 2003-10-21 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Molecular Recognition of Paxillin LD Motifs
by the Focal Adhesion Targeting Domain Structure, 11, 2003
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3R2J
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![BU of 3r2j by Molmil](/molmil-images/mine/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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5DHT
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![BU of 5dht by Molmil](/molmil-images/mine/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
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![BU of 5dhs by Molmil](/molmil-images/mine/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
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![BU of 5dhu by Molmil](/molmil-images/mine/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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3QYU
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![BU of 3qyu by Molmil](/molmil-images/mine/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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3QYZ
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![BU of 3qyz by Molmil](/molmil-images/mine/3qyz) | Crystal structure of ERK2 in complex with an inhibitor | Descriptor: | 5'-azido-8-bromo-5'-deoxyadenosine, BETA-MERCAPTOETHANOL, DIMETHYL SULFOXIDE, ... | Authors: | Gelin, M, Pochet, S, Hoh, F, Pirochi, M, Guichou, J.-F, Ferrer, J.-L, Labesse, G. | Deposit date: | 2011-03-04 | Release date: | 2011-08-24 | Last modified: | 2017-11-08 | Method: | X-RAY DIFFRACTION (1.46 Å) | Cite: | In-plate protein crystallization, in situ ligand soaking and X-ray diffraction. Acta Crystallogr.,Sect.D, 67, 2011
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7ZZ9
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![BU of 7zz9 by Molmil](/molmil-images/mine/7zz9) | Crystal structure of NAD kinase 1 from Listeria monocytogenes in complex with a linear di-adenosine derivative | Descriptor: | 3-[[(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]methyl-(2-azanylethyl)amino]prop-1-ynyl]-6-azanyl-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methylamino]-3-oxidanylidene-propanoic 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 (1.89 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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7ZZA
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![BU of 7zza by Molmil](/molmil-images/mine/7zza) | 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-azanylpropylcarbamoylamino)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 (2.05 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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7ZZG
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![BU of 7zzg by Molmil](/molmil-images/mine/7zzg) | Crystal structure of NAD kinase 1 from Listeria monocytogenes in complex with a linear di-adenosine derivative | Descriptor: | (1~{R},24~{R},25~{S},26~{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-25,26-bis(oxidanyl)-27-oxa-2,4,6,9,14,17,20,22-octazatetracyclo[22.2.1.0^{2,10}.0^{3,8}]heptacosa-3(8),4,6,9-tetraen-11-yne-16,21-dione, 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 (2.3 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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7ZZC
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![BU of 7zzc by Molmil](/molmil-images/mine/7zzc) | 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-azanylethylsulfonylamino)methyl]-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]prop-2-ynyl]amino]ethanoic acid, CITRIC ACID, GLYCEROL, ... | Authors: | Gelin, M, Labesse, G. | Deposit date: | 2022-05-25 | Release date: | 2023-01-11 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.1 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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7ZZF
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![BU of 7zzf by Molmil](/molmil-images/mine/7zzf) | Crystal structure of NAD kinase 1 from Listeria monocytogenes in complex with a linear 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)-26-oxa-2,4,6,9,14,17,21-heptazatetracyclo[21.2.1.0^{2,10}.0^{3,8}]hexacosa-3(8),4,6,9-tetraen-11-yne-18,20-dione, 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 (2.41 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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7ZZH
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![BU of 7zzh by Molmil](/molmil-images/mine/7zzh) | Crystal structure of NAD kinase 1 from Listeria monocytogenes in complex with a linear di-adenosine derivative | Descriptor: | (1~{R},22~{R},23~{S},24~{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-23,24-bis(oxidanyl)-25-oxa-2,4,6,9,14,17,20-heptazatetracyclo[20.2.1.0^{2,10}.0^{3,8}]pentacosa-3(8),4,6,9-tetraen-11-yne-16,19-dione, 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 (2 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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7ZZJ
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![BU of 7zzj by Molmil](/molmil-images/mine/7zzj) | Crystal structure of NAD kinase 1 from Listeria monocytogenes in complex with a linear 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)-26-oxa-2,4,6,9,14,17,21-heptazatetracyclo[21.2.1.0^{2,10}.0^{3,8}]hexacosa-3(8),4,6,9-tetraen-11-yne-16,20-dione, 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 (1.99 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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