6Z61
Crystal structure of NAD kinase 1 from Listeria monocytogenes in complex with a di-adenosine derivative
Summary for 6Z61
| Entry DOI | 10.2210/pdb6z61/pdb |
| Descriptor | NAD kinase 1, CITRIC ACID, (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, ... (4 entities in total) |
| Functional Keywords | tetrameric nad-kinase, transferase |
| Biological source | Listeria monocytogenes EGD-e |
| Total number of polymer chains | 1 |
| Total formula weight | 31850.99 |
| Authors | Gelin, M.,Labesse, G. (deposition date: 2020-05-27, release date: 2021-05-26, Last modification date: 2024-01-24) |
| Primary citation | Clement, D.A.,Leseigneur, C.,Gelin, M.,Coelho, D.,Huteau, V.,Lionne, C.,Labesse, G.,Dussurget, O.,Pochet, S. New Chemical Probe Targeting Bacterial NAD Kinase. Molecules, 25:-, 2020 Cited by PubMed Abstract: Nicotinamide adenine dinucleotide (NAD) kinases are essential and ubiquitous enzymes involved in the tight regulation of NAD/nicotinamide adenine dinucleotide phosphate (NADP) levels in many metabolic pathways. Consequently, they represent promising therapeutic targets in cancer and antibacterial treatments. We previously reported diadenosine derivatives as NAD kinase inhibitors with bactericidal activities on . Among them, one compound (namely ) was found effective in vivo in a mouse infection model. With the aim to gain detailed knowledge about the selectivity and mechanism of action of this lead compound, we planned to develop a chemical probe that could be used in affinity-based chemoproteomic approaches. Here, we describe the first functionalized chemical probe targeting a bacterial NAD kinase. Aminoalkyl functional groups were introduced on for further covalent coupling to an activated Sepharose matrix. Inhibitory properties of functionalized derivatives together with X-ray characterization of their complexes with the NAD kinase led to identify candidate compounds that are amenable to covalent coupling to a matrix. PubMed: 33105870DOI: 10.3390/molecules25214893 PDB entries with the same primary citation |
| Experimental method | X-RAY DIFFRACTION (2.47 Å) |
Structure validation
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