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 | beta-Nicotinamide ribose monophosphate | Ligand Info | |||
| Canonical SMILES | C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)(O)O)O)O)C(=O)N | ||||
| InChI | 1S/C11H15N2O8P/c12-10(16)6-2-1-3-13(4-6)11-9(15)8(14)7(21-11)5-20-22(17,18)19/h1-4,7-9,11,14-15H,5H2,(H3-,12,16,17,18,19)/p+1/t7-,8-,9-,11-/m1/s1 | ||||
| InChIKey | DAYLJWODMCOQEW-TURQNECASA-O | ||||
| PubChem Compound ID | 14181 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 3DZK Crystal structure of human CD38 extracellular domain, NMN complex | ||||||
| Method | X-ray diffraction | Resolution | 1.81 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: 3DZJ Crystal structure of human CD38 extracellular domain E226Q mutant, NMN complex | ||||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | Yes | [1] |
| PDB Sequence |
RWRQTWSGPG
54 TTKRFPETVL64 ARCVKYTEIH74 PEMRHVDCQS84 VWDAFKGAFI94 SKHPCDITEE 104 DYQPLMKLGT114 QTVPCNKILL124 WSRIKDLAHQ134 FTQVQRDMFT144 LEDTLLGYLA 154 DDLTWCGEFA164 TSKINYQSCP174 DWRKDCSNNP184 VSVFWKTVSR194 RFAEAACDVV 204 HVMLDGSRSK214 IFDKDSTFGS224 VQVHNLQPEK234 VQTLEAWVIH244 GGREDSRDLC 254 QDPTIKELES264 IISKRNIQFS274 CKNIYRPDKF284 LQCVKNPEDS294 SC |
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| PDB ID: 2HCT Acidic residues at the active sites of CD38 and ADP-ribosyl cyclase determine NAAPD synthesis and hydrolysis activities | ||||||
| Method | X-ray diffraction | Resolution | 1.95 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 VGVHNLQPEK234 VQTLEAWVIH244 GGREDSRDLC 254 QDPTIKELES264 IISKRNIQFS274 CKNIYRPDKF284 LQCVKNPEDS294 SC |
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| PDB ID: 4OGW Structure of a human CD38 mutant complexed with NMN | ||||||
| Method | X-ray diffraction | Resolution | 2.05 Å | Mutation | Yes | [3] |
| PDB Sequence |
SWRQQWSGPG
54 TTKRFPETVL64 ARCVKYTEIH74 PEMRHVDCQS84 VWDAFKGAFI94 SKHPCDITEE 104 DYQPLMKLGT114 QTVPCNKILL124 WSRIKDLAHQ134 FTQVQRDMFT144 LEDTLLGYLA 154 DDLTWCGEFA164 TSKINYQSCP174 DWRKDCSNNP184 VSVFWKTVSR194 RFAEAACDVV 204 HVMLDGSRSK214 IFDKDSTFGS224 VQVHNLQPEK234 VQTLEAWVIH244 GGREDSRDLC 254 QDPTIKELES264 IISKRNIQFS274 CKNIYRPDKF284 LQCVKNPED
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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 | Acidic residues at the active sites of CD38 and ADP-ribosyl cyclase determine nicotinic acid adenine dinucleotide phosphate (NAADP) synthesis and hydrolysis activities. J Biol Chem. 2006 Sep 29;281(39):28951-7. | ||||
| REF 3 | A pre-steady state and steady state kinetic analysis of the N-ribosyl hydrolase activity of hCD157. Arch Biochem Biophys. 2014 Dec 15;564:156-63. | ||||
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