6A7A

AKR1C1 complexed with new inhibitor with novel scaffold

Summary for 6A7A

• Entry DOI: 10.2210/pdb6a7a/pdb
• Descriptor: Aldo-keto reductase family 1 member C1, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, (4R)-6-amino-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-3-propyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile, ... (4 entities in total)
• Functional Keywords: aldo-keto reductase family 1 member c1, 20-alpha-hydroxysteroid dehydrogenase, alpha-hsd, oxidoreductase
• Biological source: Homo sapiens (Human)
• Total number of polymer chains: 1
• Total formula weight: 39871.17

Authors

Zheng, X.,Zhao, Y.,Zhang, H.,Chen, Y. (deposition date: 2018-07-02, release date: 2019-07-03, Last modification date: 2023-11-22)

• Primary citation: Zheng, X.,Jiang, Z.,Li, X.,Zhang, C.,Li, Z.,Wu, Y.,Wang, X.,Zhang, C.,Luo, H.B.,Xu, J.,Wu, D.; Screening, synthesis, crystal structure, and molecular basis of 6-amino-4-phenyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitriles as novel AKR1C3 inhibitors.; Bioorg.Med.Chem., 26:5934-5943, 2018; PubMed: 30429100; DOI: 10.1016/j.bmc.2018.10.044

Experimental method

X-RAY DIFFRACTION (2.37 Å)