Table 3. Analysis of the docked ligands.
| Dephosphocoenzyme A | Coenzyme A | CTP | |||||||
| Complex Surf(A2) | 453.1 | 529.8 | 88.9 | ||||||
| Uncomplex Surf(A2) | 890.1 | 996.7 | 612 | ||||||
| Interact. Residue | Dist(Å) | Surf(Å2) | No. of contacts | Dist(Å) | Surf(Å2) | No. of contacts | Dist(Å) | Surf(Å2) | No. of contacts |
| GLY 9 | - | - | - | 3.8 | 4.9 | 3 | - | - | - |
| ILE 10 | 5 | 25 | 6 | 4.3 | 22.6 | 10 | - | - | - |
| GLY 11 | - | - | - | 3.7 | 42.6 | 5 | - | - | - |
| ALA 12 | - | - | - | 4.6 | 0.2 | 1 | - | - | - |
| GLY 13 | - | - | - | 3.8 | 3.1 | 2 | - | - | - |
| LYS 14 | - | - | - | 3.4 | 58.4 | 11 | - | - | - |
| SER 15 | - | - | - | 3.8 | 29.1 | 7 | - | - | - |
| LEU 16 | - | - | - | 4.6 | 9.2 | 2 | - | - | - |
| GLY 31 | 5 | 2.7 | 2 | - | - | - | - | - | - |
| ASP 32 | 2.4 | 50.4 | 15 | 5.4 | 2.9 | 1 | 2.4 | 49.9 | 4 |
| ALA 35 | 3.9 | 27.6 | 5 | - | - | - | 3.4 | 14.3 | 2 |
| ARG 36 | 2.9 | 32.8 | 9 | 2.6 | 64.6 | 12 | 3.3 | 24.6 | 10 |
| VAL 39 | 3.6 | 15.4 | 1 | 3.6 | 15.4 | 1 | |||
| GLN 40 | - | - | - | 6 | 5.4 | 2 | - | - | - |
| LEU 58 | - | - | - | 5.8 | 0.6 | 1 | - | - | - |
| LEU 64 | - | - | - | 5.3 | 7.6 | 2 | - | - | - |
| ASP 65 | - | - | -′ | 3.6 | 28.9 | 7 | - | - | - |
| ARG 66 | 2.5 | 126.5 | 16 | 2.5 | 116.1 | 21 | 3 | 60.2 | 13 |
| GLN 67 | 3.4 | 33.2 | 7 | 3.8 | 46 | 15 | - | - | - |
| LEU 69 | - | - | - | - | - | - | 3.2 | 22.3 | 5 |
| ALA 70 | - | - | - | - | - | - | 4.4 | 5.4 | 2 |
| ALA 73 | - | - | - | - | - | - | 3.6 | 42.1 | 6 |
| PHE 74 | - | - | - | - | - | - | 3.8 | 47.3 | 9 |
| ARG 80 | - | - | - | - | - | - | 2.7 | 63.4 | 10 |
| LEU 83 | - | - | - | - | - | - | 3.3 | 14.3 | 4 |
| ASN 84 | - | - | - | - | - | - | 3.9 | 44.9 | 8 |
| VAL 87 | 4.6 | 17 | 3 | - | - | - | 3.6 | 30.2 | 8 |
| HIS 88 | 3.7 | 28.2 | 14 | - | - | - | 5 | 12 | 10 |
| VAL 91 | 5 | 4.9 | 1 | - | - | - | - | - | - |
| ARG 95 | 6.2 | 0.4 | 1 | - | - | - | - | - | - |
| ILE 112 | 3.8 | 50.4 | 16 | - | - | - | 3.7 | 17.7 | 1 |
| PRO 113 | 4 | 9.4 | 2 | - | - | - | - | - | - |
| VAL 116 | - | - | - | - | - | - | 4.7 | 0.7 | 1 |
| GLU 117 | 2.6 | 42 | 4 | - | - | - | 2.2 | 44.5 | 5 |
| ARG 153 | 5.3 | 5 | 2 | - | - | - | - | - | - |
| ALA 154 | 5.6 | 6.6 | 2 | - | - | - | - | - | - |
| ALA 157 | 3.9 | 28.6 | 7 | - | - | - | 2.4 | 46.8 | 8 |
| ALA 158 | 3.5 | 25.3 | 2 | - | - | - | 4 | 11.3 | 1 |
| ARG 140 | - | - | - | 3.8 | 56.6 | 12 | - | - | - |
| GLN 144 | - | - | - | 4.8 | 4.7 | 3 | - | - | - |
The first two lines show the solvent-accessible surface area (Å2) of the ligands (the enzyme's substrate, dephosphocoenzyme A; its product, coenzyme A and its metabolic regulator, CTP) in complex with the protein and in their uncomplexed forms. Then follows a detailed comparative analysis of the residues in the mycobacterial CoaE interacting with the ligands, showing the distance between the interacting residue and the ligand in Å, the surface area of contact in Å2 and the number of contacts formed by an individual amino acid residue with the ligand.