3U4H

CD38 structure-based inhibitor design using the N1-cyclic inosine 5'-diphosphate ribose template

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B	ADP-ribosyl cyclase 1	polymer	262	30380.4	2	UniProt (P28907) Pfam (PF02267) In PDB	Homo sapiens (human)	Cyclic ADP-ribose hydrolase 1, cADPr hydrolase 1, T10
2	A, B	8-Amino-N1-Cyclic Inosine 5'-Diphosphoribose	non-polymer		557.3	2	Chemie (C8R)
3		water	water		18.0	251	Chemie (HOH)

Sequence modifications

A, B: 45 - 300 (UniProt: P28907)

PDB	External Database	Details
Lys 39	-	expression tag
Arg 40	-	expression tag
Glu 41	-	expression tag
Ala 42	-	expression tag
Glu 43	-	expression tag
Ala 44	-	expression tag
Thr 49	Gln 49	engineered mutation
Asp 100	Asn 100	engineered mutation
Asp 164	Asn 164	engineered mutation
Asp 209	Asn 209	engineered mutation
Asp 219	Asn 219	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	60760.8
Non-Polymers*	Number of molecules	2
	Total formula weight	1114.6
All*	Total formula weight	61875.4

*Water molecules are not included.