Ligand |
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| Ligand Name: 1-deoxy-d-xylulose-5-phosphate | ||
| Canonical SMILES: CC(=O)[C@@H](O)[C@H](O)COP(O)(O)=O | ||
| Standard InChI: InChI=1S/C5H11O7P/c1-3(6)5(8)4(7)2-12-13(9,10)11/h4-5,7-8H,2H2,1H3,(H2,9,10,11)/t4-,5-/m1/s1 | ||
| HET Code: DXP | PubChem: 443201 | |
| DrugBank: DB02496 | ChEMBL: CHEMBL1232414 | |
| Molecular Formula: C5H11O7P | Mol. Weight: 214.02425 | logP: -1.5935 |
| HBD: 4 | HBA: 5 | |
| #Rotatable Bonds: 5 | TPSA: 124.29 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemiaminalization | LYS 98 | A | 12.39 | 9.88 | Ketone |  |
Binding Affinity |
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