Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T10877 | Target Info | |||
| Target Name | Cyclic ADP-ribose hydrolase 1 (CD38) | ||||
| Synonyms | cADPr hydrolase 1; T10; Cyclic ADPribose hydrolase 1; ADPribosyl cyclase 1; ADPRC 1; ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1; ADP-ribosyl cyclase 1; 2'-phospho-cyclic-ADP-ribose transferase; 2'-phospho-ADP-ribosyl cyclase/2'-phospho-cyclic-ADP-ribose transferase; 2'-phospho-ADP-ribosyl cyclase | ||||
| Target Type | Successful Target | ||||
| Gene Name | CD38 | ||||
| Biochemical Class | Glycosylase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | Nicotinamide | Ligand Info | |||
| Canonical SMILES | C1=CC(=CN=C1)C(=O)N | ||||
| InChI | 1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9) | ||||
| InChIKey | DFPAKSUCGFBDDF-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 936 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 3DZG Crystal structure of human CD38 extracellular domain, ara-F-ribose-5'-phosphate/nicotinamide complex | ||||||
| Method | X-ray diffraction | Resolution | 1.65 Å | Mutation | Yes | [1] |
| PDB Sequence |
RWRQTWSGPG
54 TTKRFPETVL64 ARCVKYTEIH74 PEMRHVDCQS84 VWDAFKGAFI94 SKHPCDITEE 104 DYQPLMKLGT114 QTVPCNKILL124 WSRIKDLAHQ134 FTQVQRDMFT144 LEDTLLGYLA 154 DDLTWCGEFD164 TSKINYQSCP174 DWRKDCSNNP184 VSVFWKTVSR194 RFAEAACDVV 204 HVMLDGSRSK214 IFDKDSTFGS224 VEVHNLQPEK234 VQTLEAWVIH244 GGREDSRDLC 254 QDPTIKELES264 IISKRNIQFS274 CKNIYRPDKF284 LQCVKNPEDS294 SC |
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| PDB ID: 3ROP Crystal structure of human CD38 in complex with compound CZ-50b | ||||||
| Method | X-ray diffraction | Resolution | 1.94 Å | Mutation | Yes | [2] |
| PDB Sequence |
RWRQTWSGPG
54 TTKRFPETVL64 ARCVKYTEIH74 PEMRHVDCQS84 VWDAFKGAFI94 SKHPCDITEE 104 DYQPLMKLGT114 QTVPCNKILL124 WSRIKDLAHQ134 FTQVQRDMFT144 LEDTLLGYLA 154 DDLTWCGEFD164 TSKINYQSCP174 DWRKDCSNNP184 VSVFWKTVSR194 RFAEAACDVV 204 HVMLDGSRSK214 IFDKDSTFGS224 VEVHNLQPEK234 VQTLEAWVIH244 GGREDSRDLC 254 QDPTIKELES264 IISKRNIQFS274 CKNIYRPDKF284 LQCVKNPEDS294 SC |
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Covalent and noncovalent intermediates of an NAD utilizing enzyme, human CD38. Chem Biol. 2008 Oct 20;15(10):1068-78. | ||||
| REF 2 | Catalysis-based inhibitors of the calcium signaling function of CD38. Biochemistry. 2012 Jan 10;51(1):555-64. | ||||
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