Ligand |
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| Ligand Name: erythrose-4-phosphate | ||
| Canonical SMILES: O[C@H](COP(O)(O)=O)[C@@H](O)C=O | ||
| Standard InChI: InChI=1S/C4H9O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h1,3-4,6-7H,2H2,(H2,8,9,10)/t3-,4+/m0/s1 | ||
| HET Code: E4P | PubChem: 122357 | |
| DrugBank: DB03937 | ChEMBL: CHEMBL1232448 | |
| Molecular Formula: C4H9O7P | Mol. Weight: 200.00859 | logP: -1.9836 |
| HBD: 4 | HBA: 5 | |
| #Rotatable Bonds: 5 | TPSA: 124.29 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemi(thio)acetalization | HIS 27 | A | 27.63 | 1.62 | Aldehyde |  |
Binding Affinity |
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