2I2C
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![BU of 2i2c by Molmil](/molmil-images/mine/2i2c) | Crystal structure of LmNADK1 | Descriptor: | (2S,3S,4R,5R,2'S,3'S,4'R,5'R)-2,2'-[DITHIOBIS(METHYLENE)]BIS[5-(6-AMINO-9H-PURIN-9-YL)TETRAHYDROFURAN-3,4-DIOL], Probable inorganic polyphosphate/ATP-NAD kinase 1, TETRAETHYLENE GLYCOL | Authors: | Poncet-Montange, G, Labesse, G. | Deposit date: | 2006-08-16 | Release date: | 2007-08-07 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | NAD kinases use substrate-assisted catalysis for specific recognition of NAD. J.Biol.Chem., 282, 2007
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2I29
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![BU of 2i29 by Molmil](/molmil-images/mine/2i29) | Crystal structure of NAD kinase 1 from Listeria monocytogenes | Descriptor: | CITRIC ACID, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, Probable inorganic polyphosphate/ATP-NAD kinase 1 | Authors: | Poncet-Montange, G, Assairi, L, Arold, S, Pochet, S, Labesse, G. | Deposit date: | 2006-08-16 | Release date: | 2007-08-07 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | NAD kinases use substrate-assisted catalysis for specific recognition of NAD. J.Biol.Chem., 282, 2007
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3GIN
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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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8A9V
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![BU of 8a9v by Molmil](/molmil-images/mine/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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7ZZD
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![BU of 7zzd by Molmil](/molmil-images/mine/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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7ZZ7
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![BU of 7zz7 by Molmil](/molmil-images/mine/7zz7) | 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-azanylethanoylamino)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 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
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![BU of 7zzb by Molmil](/molmil-images/mine/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
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![BU of 7zze by Molmil](/molmil-images/mine/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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7P3V
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![BU of 7p3v by Molmil](/molmil-images/mine/7p3v) | B-Raf V600E structure bound to a new inhibitor | Descriptor: | Serine/threonine-protein kinase B-raf, ~{N}-[3-[5-(2-azanylpyrimidin-4-yl)-2-[(3~{S})-morpholin-3-yl]-1,3-thiazol-4-yl]-2-fluoranyl-phenyl]-2,5-bis(fluoranyl)benzenesulfonamide | Authors: | Schneider, M, Gelin, M, Cohen-Gonsaud, M, Labesse, G. | Deposit date: | 2021-07-08 | Release date: | 2021-11-03 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.37 Å) | Cite: | Structure-Based and Knowledge-Informed Design of B-Raf Inhibitors Devoid of Deleterious PXR Binding. J.Med.Chem., 65, 2022
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8B47
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![BU of 8b47 by Molmil](/molmil-images/mine/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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4U77
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![BU of 4u77 by Molmil](/molmil-images/mine/4u77) | BTB domain from Drosophila CP190 | Descriptor: | Centrosome-associated zinc finger protein CP190, DIMETHYL SULFOXIDE, GLYCEROL | Authors: | Allemand, F, Cohen-Gonsaud, M, Labesse, G, Nollmann, M. | Deposit date: | 2014-07-30 | Release date: | 2014-08-13 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.03 Å) | Cite: | Chromatin Insulator Factors Involved in Long-Range DNA Interactions and Their Role in the Folding of the Drosophila Genome. Plos Genet., 10, 2014
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7BL7
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![BU of 7bl7 by Molmil](/molmil-images/mine/7bl7) | Crystal structure of UMPK from M. tuberculosis in complex with UDP and UTP (P21212 form) | Descriptor: | URIDINE 5'-TRIPHOSPHATE, URIDINE-5'-DIPHOSPHATE, Uridylate kinase | Authors: | Walter, P, Labesse, G, Haouz, A, Mechaly, A.E, Munier-Lehmann, H. | Deposit date: | 2021-01-18 | Release date: | 2022-03-02 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (3.33 Å) | Cite: | Structural basis for the allosteric inhibition of UMP kinase from Gram-positive bacteria, a promising antibacterial target. Febs J., 289, 2022
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5EJF
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![BU of 5ejf by Molmil](/molmil-images/mine/5ejf) | |
5EJG
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![BU of 5ejg by Molmil](/molmil-images/mine/5ejg) | |
4KXL
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![BU of 4kxl by Molmil](/molmil-images/mine/4kxl) | |
4KXN
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![BU of 4kxn by Molmil](/molmil-images/mine/4kxn) | |
5EJI
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![BU of 5eji by Molmil](/molmil-images/mine/5eji) | Crystal structure of NAD kinase W78F mutant from Listeria monocytogenes in complex with NADP/Mn++/PPi | Descriptor: | CITRIC ACID, MANGANESE (II) ION, NAD kinase 1, ... | Authors: | Poncet-Montange, G, Assairi, L, Gelin, M, Pochet, S, Labesse, G. | Deposit date: | 2015-11-01 | Release date: | 2016-11-09 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.292 Å) | Cite: | Crystal structure of NAD kinase W78F mutant from Listeria monocytogenes in complex with NADP/Mn++/PPi to be published
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5EJH
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![BU of 5ejh by Molmil](/molmil-images/mine/5ejh) | Crystal structure of NAD kinase V98S mutant from Listeria monocytogenes | Descriptor: | CITRIC ACID, NAD kinase 1, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Poncet-Montange, G, Assairi, L, Gelin, M, Pochet, S, Labesse, G. | Deposit date: | 2015-11-01 | Release date: | 2016-11-09 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Crystal structure of NAD kinase 1 from Listeria monocytogenes: V98S mutant to be published
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