8P8C

HUMAN CD38 ECTODOMAIN BOUND TO COMPOUND 9-ADPR ADDUCT

Summary for 8P8C

Entry DOI	10.2210/pdb8p8c/pdb
Descriptor	ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1, [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-[4-[4-[[4-(2-methoxyethoxy)cyclohexyl]amino]-1-methyl-2-oxidanylidene-quinolin-6-yl]pyrazol-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate (3 entities in total)
Functional Keywords	cd38, nad+, nucleophilic, covalent inhibitor, hydrolase
Biological source	Homo sapiens (human)
Total number of polymer chains	1
Total formula weight	30614.44
Authors	Rangel, V.,Zebisch, M.,Doyle, K.J.,Burli, R.W. (deposition date: 2023-05-31, release date: 2023-07-26, Last modification date: 2024-02-07)
Primary citation	Doyle, K.,Roberts, M.,Harvey, J.,Hewer, R.,Zebisch, M.,Rangel, V.,Gu, M.,Wu, Y.,Yang, L.,Carlton, M.,Dawson, L.,Burli, R. A Covalent Binding Mode of a Pyrazole-Based CD38 Inhibitor Helv.Chim.Acta, 106:-, 2023 Cited by DOI: 10.1002/hlca.202300080 PDB entries with the same primary citation
Experimental method	X-RAY DIFFRACTION (1.653 Å)

Structure validation