Structure of PDB 2zi3 Chain A Binding Site BS02 |
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| Ligand ID | 3D1 |
| InChI | InChI=1S/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,7+/m0/s1 |
| InChIKey | OLXZPDWKRNYJJZ-RRKCRQDMSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 1.5.0 | c1nc(c2c(n1)n(cn2)C3CC(C(O3)CO)O)N | | CACTVS 3.341 | Nc1ncnc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO)O3 | | ACDLabs 10.04 | n2c1c(ncnc1n(c2)C3OC(C(O)C3)CO)N | | CACTVS 3.341 | Nc1ncnc2n(cnc12)[CH]3C[CH](O)[CH](CO)O3 | | OpenEye OEToolkits 1.5.0 | c1nc(c2c(n1)n(cn2)[C@H]3C[C@@H]([C@H](O3)CO)O)N |
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| Formula | C10 H13 N5 O3 |
| Name | (2R,3S,5R)-5-(6-amino-9H-purin-9-yl)-tetrahydro-2-(hydroxymethyl)furan-3-ol;
2'-DEOXYADENOSINE |
| ChEMBL | CHEMBL449329 |
| DrugBank | |
| ZINC | ZINC000001081581
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| PDB chain | 2zi3 Chain A Residue 302
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| Catalytic site (original residue number in PDB) |
E53 R128 |
| Catalytic site (residue number reindexed from 1) |
E34 R109 |
| Enzyme Commision number |
2.7.1.113: deoxyguanosine kinase.
2.7.1.74: deoxycytidine kinase.
2.7.1.76: deoxyadenosine kinase. |
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