Crystal structure of NAD kinase 1 from Listeria monocytogenes in complex with a linear di-adenosine derivative

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

本数据集收录单核细胞增生李斯特菌（Listeria monocytogenes）来源的NAD激酶1（NAD kinase 1）与线性二腺苷衍生物及柠檬酸结合的复合物晶体结构。该复合物的配体结构式为：(1R,22R,23S,24R)-14-[[(2R,3S,4R,5R)-5-(6-氨基嘌呤-9-基)-3,4-二羟基四氢呋喃-2-基]甲基]-7-氨基-23,24-二羟基-25-氧杂-2,4,6,9,14,17,20-七氮杂四环[20.2.1.0²,¹⁰.0³,⁸]二十五碳-3(8),4,6,9-四烯-11-炔-16,19-二酮。相关信息如下：作者：Gelin M, Labesse G；提交日期：2022年5月25日；发布日期：2023年1月11日；最后修改日期：2024年1月31日；测试方法：X射线衍射（分辨率2 Å）；引用文献：《致病性细菌来源NAD激酶的纳摩尔级环状二腺苷衍生物抑制剂的合成及构效关系研究》，Eur. J. Med. Chem., 246, 2023