4P5E
 
 | | CRYSTAL STRUCTURE OF HUMAN DNPH1 (RCL) WITH 6-NAPHTHYL-PURINE-RIBOSIDE-MONOPHOSPHATE | | Descriptor: | 2'-deoxynucleoside 5'-phosphate N-hydrolase 1, 6-(naphthalen-2-yl)-9-(5-O-phosphono-beta-D-ribofuranosyl)-9H-purine, CALCIUM ION | | Authors: | Padilla, A, Labesse, G, Kaminski, P.A. | | Deposit date: | 2014-03-16 | | Release date: | 2014-08-20 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | 6-(Hetero)Arylpurine nucleotides as inhibitors of the oncogenic target DNPH1: Synthesis, structural studies and cytotoxic activities.
Eur.J.Med.Chem., 85C, 2014
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4DY6
 | | Crystal structure of NAD kinase 1 from Listeria monocytogenes in complex with 2'-phosphate bis(adenosine)-5'-diphosphate | | Descriptor: | CITRIC ACID, [(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHYL [(2R,3R,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3-HYDROXY-4-(PHOSPHONOOXY)TETRAHYDROFURAN-2-YL]METHYL DIHYDROGEN DIPHOSPHATE, inorganic polyphosphate/ATP-NAD kinase 1 | | Authors: | Poncet-Montange, G, Assairi, L, Arold, S, Pochet, S, Labesse, G. | | Deposit date: | 2012-02-28 | | Release date: | 2012-03-07 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | NAD kinases use substrate-assisted catalysis for specific recognition of NAD.
J.Biol.Chem., 282, 2007
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4KXL
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4KXN
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4KXM
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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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3V8P
 | | Crystal structure of NAD kinase 1 from Listeria monocytogenes in complex with a new di-adenosine inhibitor formed in situ | | Descriptor: | 2-[6-azanyl-9-[(2R,3R,4S,5R)-5-[[(azanylidene-$l^{4}-azanylidene)amino]methyl]-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]sulfanyl-N-[[(2R,3S,4R,5R)-5-(6-azanyl-8-bromanyl-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl]ethanamide, 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: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (2.2901 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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3V7Y
 | | Crystal structure of NAD kinase 1 from Listeria monocytogenes in complex with 5'-N-Propargylamino-5'-deoxyadenosine | | Descriptor: | 5'-deoxy-5'-(prop-2-yn-1-ylamino)adenosine, 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: | 2011-12-22 | | Release date: | 2012-03-14 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.97 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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3V7U
 | | Crystal structure of NAD kinase 1 from Listeria monocytogenes in complex with MTA | | Descriptor: | 5'-DEOXY-5'-METHYLTHIOADENOSINE, 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 (1.97 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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3V8N
 | | Crystal structure of NAD kinase 1 from Listeria monocytogenes in complex with 8-bromo-5'-amino-5'-deoxyadenosine, reacted with a citrate molecule in N site | | Descriptor: | 5'-amino-8-bromo-5'-deoxyadenosine, 8-bromo-5'-{[3-carboxy-2-(carboxymethyl)-2-hydroxypropanoyl]amino}-5'-deoxyadenosine, CITRIC ACID, ... | | 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 (2.3801 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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3V8R
 | | Crystal structure of NAD kinase 1 H223E mutant from Listeria monocytogenes in complex with 5'-amino-8-bromo-5'-deoxyadenosine | | Descriptor: | 5'-amino-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 (2.39 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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3V80
 | | Crystal structure of NAD kinase 1 from Listeria monocytogenes in complex with 5'-O-Propargylamino-5'-deoxyadenosine | | Descriptor: | 5'-O-prop-2-yn-1-yladenosine, 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 (2.0301 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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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: | 2024-05-15 | | 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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2NTN
 | | Crystal structure of MabA-C60V/G139A/S144L | | Descriptor: | 3-oxoacyl-[acyl-carrier-protein] reductase | | Authors: | Poncet-Montange, G, Ducasse-Cabanot, S, Quemard, A, Labesse, G, Cohen-Gonsaud, M. | | Deposit date: | 2006-11-08 | | Release date: | 2006-11-21 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Lack of dynamics in the MabA active site kills the enzyme activity: practical consequences for drug-design studies
ACTA CRYSTALLOGR.,SECT.D, 63, 2007
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2Q5F
 | | Crystal structure of LMNADK1 from Listeria monocytogenes | | 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 | | Authors: | Poncet-Montange, G, Assairi, L, Arold, S, Pochet, S, Labesse, G. | | Deposit date: | 2007-06-01 | | Release date: | 2007-08-07 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | NAD kinases use substrate-assisted catalysis for specific recognition of NAD.
J.Biol.Chem., 282, 2007
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6Z61
 | | Crystal structure of NAD kinase 1 from Listeria monocytogenes in complex with a di-adenosine derivative | | Descriptor: | (2~{R},3~{R},4~{S},5~{R})-2-[6-azanyl-8-[3-[[(2~{R},3~{S},4~{R},5~{R})-5-[6-(2-azanylethylamino)purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy]prop-1-ynyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol, CITRIC ACID, NAD kinase 1 | | Authors: | Gelin, M, Labesse, G. | | Deposit date: | 2020-05-27 | | Release date: | 2021-05-26 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.47 Å) | | Cite: | New Chemical Probe Targeting Bacterial NAD Kinase.
Molecules, 25, 2020
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6Z65
 | | Crystal structure of NAD kinase 1 from Listeria monocytogenes in complex with a 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]-4-azanyl-butanamide | | Authors: | Gelin, M, Labesse, G. | | Deposit date: | 2020-05-27 | | Release date: | 2021-05-26 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | New Chemical Probe Targeting Bacterial NAD Kinase.
Molecules, 25, 2020
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6Z64
 | | Crystal structure of NAD kinase 1 from Listeria monocytogenes in complex with a di-adenosine derivative | | Descriptor: | (2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-[[3-[6-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]prop-2-ynyl-(3-azanylpropyl)amino]methyl]oxolane-3,4-diol, CITRIC ACID, NAD kinase 1 | | Authors: | Gelin, M, Labesse, G. | | Deposit date: | 2020-05-27 | | Release date: | 2021-05-26 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | New Chemical Probe Targeting Bacterial NAD Kinase.
Molecules, 25, 2020
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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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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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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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2I2F
 | | Crystal structure of LmNADK1 | | Descriptor: | GLYCEROL, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, PHOSPHATE ION, ... | | 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 (1.9 Å) | | Cite: | NAD kinases use substrate-assisted catalysis for specific recognition of NAD.
J.Biol.Chem., 282, 2007
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2I2B
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