6W2J

CPS1 bound to allosteric inhibitor H3B-374

Summary for 6W2J

• Entry DOI: 10.2210/pdb6w2j/pdb
• Descriptor: Carbamoyl-phosphate synthase [ammonia], mitochondrial, (2-fluoranyl-4-methoxy-phenyl)-[(3~{R},5~{R})-4-(2-fluoranyl-4-methoxy-phenyl)carbonyl-3,5-dimethyl-piperazin-1-yl]methanone, ZINC ION, ... (5 entities in total)
• Functional Keywords: inhibitor, transferase, transferase-transferase inhibitor complex, transferase/transferase inhibitor
• Biological source: Homo sapiens (Human)
• Total number of polymer chains: 2
• Total formula weight: 331286.82

Authors

Larsen, N.A.,Nguyen, T.V. (deposition date: 2020-03-05, release date: 2021-01-13, Last modification date: 2023-10-18)

• Primary citation: Rolfe, A.,Yao, S.,Nguyen, T.V.,Omoto, K.,Colombo, F.,Virrankoski, M.,Vaillancourt, F.H.,Yu, L.,Cook, A.,Reynolds, D.,Ioannidis, S.,Zhu, P.,Larsen, N.A.,Bolduc, D.M.; Discovery of 2,6-Dimethylpiperazines as Allosteric Inhibitors of CPS1.; Acs Med.Chem.Lett., 11:1305-1309, 2020; PubMed: 32551016; DOI: 10.1021/acsmedchemlett.0c00145

Experimental method

X-RAY DIFFRACTION (2.62 Å)