3U4I
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 (A, B) | ADP-ribosyl cyclase 1 | polymer | 262 | 30380.4 | 2 | UniProt (P28907) Pfam (PF02267) | Homo sapiens (human) | Cyclic ADP-ribose hydrolase 1, cADPr hydrolase 1, T10 |
| 2 | C (A) | Cyclic adenosine 5'-diphosphocarbocyclic ribose | non-polymer | 539.3 | 1 | Chemie (CVR) | |||
| 3 | D, E (A, B) | water | water | 18.0 | 148 | 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 |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 2 |
| Total formula weight | 60760.8 | |
| Non-Polymers* | Number of molecules | 1 |
| Total formula weight | 539.3 | |
| All* | Total formula weight | 61300.1 |
