Ligand |
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| Ligand Name: Nickel-pincer nucleotide cofactor | ||
| Canonical SMILES: O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(O)=O)[n+]1cc(cc(c1)C(S)=O)C(O)=S | ||
| Standard InChI: InChI=1S/C12H14NO9PS2/c14-8-7(4-21-23(18,19)20)22-10(9(8)15)13-2-5(11(16)24)1-6(3-13)12(17)25/h1-3,7-10,14-15H,4H2,(H3-,16,17,18,19,20,24,25)/p+1/t7-,8-,9-,10-/m1/s1 | ||
| HET Code: 4EY | PubChem: 129626634 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C12H15NO9PS2+ | Mol. Weight: 411.99203 | logP: -0.9939 |
| HBD: 6 | HBA: 7 | |
| #Rotatable Bonds: 6 | TPSA: 157.63 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Acyl Substitution | LYS 184 | B | 21.79 | 6.35 | Thiocarboxylic Acid |  |
Binding Affinity |
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