Structure of PDB 4kq6 Chain I Binding Site BS01 |
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| Ligand ID | DLZ |
| InChI | InChI=1S/C13H18N4O6/c1-5-6(2)17(3-7(19)10(21)8(20)4-18)11-9(14-5)12(22)16-13(23)15-11/h7-8,10,18-21H,3-4H2,1-2H3,(H,16,22,23)/t7-,8+,10-/m0/s1 |
| InChIKey | SXDXRJZUAJBNFL-XKSSXDPKSA-N |
| SMILES | | Software | SMILES |
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| ACDLabs 10.04 | O=C2N=C1N(C(=C(N=C1C(=O)N2)C)C)CC(O)C(O)C(O)CO | | OpenEye OEToolkits 1.5.0 | CC1=C(N(C2=NC(=O)NC(=O)C2=N1)C[C@@H]([C@@H]([C@@H](CO)O)O)O)C | | CACTVS 3.341 | CC1=C(C)N(C[CH](O)[CH](O)[CH](O)CO)C2=NC(=O)NC(=O)C2=N1 | | OpenEye OEToolkits 1.5.0 | CC1=C(N(C2=NC(=O)NC(=O)C2=N1)CC(C(C(CO)O)O)O)C | | CACTVS 3.341 | CC1=C(C)N(C[C@H](O)[C@H](O)[C@H](O)CO)C2=NC(=O)NC(=O)C2=N1 |
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| Formula | C13 H18 N4 O6 |
| Name | 1-deoxy-1-(6,7-dimethyl-2,4-dioxo-3,4-dihydropteridin-8(2H)-yl)-D-ribitol;
6,7-dimethyl-8-(1'-D-ribityl) lumazine |
| ChEMBL | |
| DrugBank | |
| ZINC | ZINC000004096380
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| PDB chain | 4kq6 Chain I Residue 204
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| Catalytic site (original residue number in PDB) |
H98 |
| Catalytic site (residue number reindexed from 1) |
H88 |
| Enzyme Commision number |
2.5.1.78: 6,7-dimethyl-8-ribityllumazine synthase. |
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