1N89
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![BU of 1n89 by Molmil](/molmil-images/mine/1n89) | Solution structure of a liganded type 2 wheat non-specific Lipid Transfer Protein | Descriptor: | 1-MYRISTOYL-2-HYDROXY-SN-GLYCERO-3-[PHOSPHO-RAC-(1-GLYCEROL)], lipid transfer protein | Authors: | Pons, J.L, de Lamotte, F, Gautier, M.F, Delsuc, M.A. | Deposit date: | 2002-11-20 | Release date: | 2003-03-18 | Last modified: | 2023-06-14 | Method: | SOLUTION NMR | Cite: | Refined solution structure of a liganded type 2 wheat nonspecific lipid transfer protein. J.Biol.Chem., 278, 2003
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1TUK
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![BU of 1tuk by Molmil](/molmil-images/mine/1tuk) | Crystal structure of liganded type 2 non specific lipid transfer protein from wheat | Descriptor: | 1-MYRISTOYL-2-HYDROXY-SN-GLYCERO-3-[PHOSPHO-RAC-(1-GLYCEROL)], IODIDE ION, Nonspecific lipid-transfer protein 2G | Authors: | Hoh, F, Pons, J.L, Gautier, M.F, De Lamotte, F, Dumas, C. | Deposit date: | 2004-06-25 | Release date: | 2005-04-05 | Last modified: | 2017-10-11 | Method: | X-RAY DIFFRACTION (1.12 Å) | Cite: | Structure of a liganded type 2 non-specific lipid-transfer protein from wheat and the molecular basis of lipid binding. Acta Crystallogr.,Sect.D, 61, 2005
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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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6EWX
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![BU of 6ewx by Molmil](/molmil-images/mine/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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6HJ2
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![BU of 6hj2 by Molmil](/molmil-images/mine/6hj2) | |
3UU7
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![BU of 3uu7 by Molmil](/molmil-images/mine/3uu7) | Crystal structure of hERa-LBD (Y537S) in complex with bisphenol-A | Descriptor: | 4,4'-PROPANE-2,2-DIYLDIPHENOL, Estrogen receptor, Nuclear receptor coactivator 1 | Authors: | Delfosse, V, Grimaldi, M, Bourguet, W. | Deposit date: | 2011-11-28 | Release date: | 2012-08-22 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (2.196 Å) | Cite: | Structural and mechanistic insights into bisphenols action provide guidelines for risk assessment and discovery of bisphenol A substitutes. Proc.Natl.Acad.Sci.USA, 109, 2012
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3UUC
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![BU of 3uuc by Molmil](/molmil-images/mine/3uuc) | Crystal structure of hERa-LBD (wt) in complex with bisphenol-C | Descriptor: | 4,4'-(2,2-dichloroethene-1,1-diyl)diphenol, Estrogen receptor | Authors: | Delfosse, V, Grimaldi, M, Bourguet, W. | Deposit date: | 2011-11-28 | Release date: | 2012-08-22 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structural and mechanistic insights into bisphenols action provide guidelines for risk assessment and discovery of bisphenol A substitutes. Proc.Natl.Acad.Sci.USA, 109, 2012
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3UUD
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![BU of 3uud by Molmil](/molmil-images/mine/3uud) | Crystal structure of hERa-LBD (Y537S) in complex with estradiol | Descriptor: | 1,2-ETHANEDIOL, ESTRADIOL, Estrogen receptor, ... | Authors: | Delfosse, V, Grimaldi, M, Bourguet, W. | Deposit date: | 2011-11-28 | Release date: | 2012-08-22 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Structural and mechanistic insights into bisphenols action provide guidelines for risk assessment and discovery of bisphenol A substitutes. Proc.Natl.Acad.Sci.USA, 109, 2012
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3UUA
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![BU of 3uua by Molmil](/molmil-images/mine/3uua) | Crystal structure of hERa-LBD (Y537S) in complex with bisphenol-AF | Descriptor: | 4,4'-(1,1,1,3,3,3-hexafluoropropane-2,2-diyl)diphenol, Estrogen receptor, Nuclear receptor coactivator 1 | Authors: | Delfosse, V, Grimaldi, M, Bourguet, W. | Deposit date: | 2011-11-28 | Release date: | 2012-08-22 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Structural and mechanistic insights into bisphenols action provide guidelines for risk assessment and discovery of bisphenol A substitutes. Proc.Natl.Acad.Sci.USA, 109, 2012
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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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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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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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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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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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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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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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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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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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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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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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6RBU
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![BU of 6rbu by Molmil](/molmil-images/mine/6rbu) | |
6RC3
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![BU of 6rc3 by Molmil](/molmil-images/mine/6rc3) | |
6RBW
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![BU of 6rbw by Molmil](/molmil-images/mine/6rbw) | |