Table 4 Listed are the ligands to be used as test cases, the moieties they contain, the ligands found during training which match each moiety, and the total number of proteins used as training examples after post-process culling
From: Local functional descriptors for surface comparison based binding prediction
Ligand | Moiety | Training Examples | # |
|---|---|---|---|
ATP | Phosphate Chain | ATP, 5FA, CH1, CSG, CTP, D3T, | 36 |
| Â | (PA O1A O2A O3A PB O1B | DCT, DGT, DTP, GTP, TTP | Â |
|  | O2B O3B PG O2G O1G O3G) | … |  |
| Â | Ribose | ATP, 5GP, ACP, ADN, ADP, AMP, | 299 |
|  | (C1’ C2’ C3’ C4’ O2’ O3’ O4’) | ANP, AP0, APC, ATG, C5P, FAD, |  |
| Â | Â | GDP, GNP, GTP, NAD, NAP, NDP, | Â |
| Â | Â | RIB, SAH, SAM, SSA, UDP, ADP, | Â |
|  |  | … |  |
| Â | Adenine | ATP, ACO, ACP, ADP, AMP, ANP, | 265 |
| Â | (C2 C4 C5 C6 C8 N1 N3 N6 N7 N9) | ATG, CMP, COA, FAD, NAD, NAP, | Â |
|  |  | NDP, SAH, SAM, … |  |
Glucose | Glucose | GLC | 85 |
HEM | oxygenated end | HEM, DHE, FDE, FDD, HAS, HCO, | 316 |
| Â | (O1A O2A CGA CBA CAA C2A | HDD, HEA, HEB, HEC, HEV, HFM, | Â |
|  | CMA C3A C1A CHA C4A NA CHB) | HIF, VEA, VER, … |  |
| Â | non-oxygenated end (1) | HEM, HDD, HDM, HEA, HEB, | 318 |
|  | (CHB C1B NB CMB C2B C4B | HEC, HFM, HKL, … |  |
| Â | CHC C3B CAB CBB) | Â | Â |
| Â | non-oxygenated end (2) | HEM, HDD, HDM, HEA, HEB, | 318 |
|  | (CHD C4C NC CAC C3C C1C | HEC, HFM, HKL, … |  |
| Â | CHC C2C CBC CMC) | Â | Â |
DHT | (O3 C1-10 C19) | DHT, AE2, AND, C0R, CLR, CPQ, | 40 |
|  |  | DXC, FFA, HC2, HCY, STR, TES … |  |
| Â | (O17 C8 C9 C11-18) | DHT, AE2, AND, ASD, EST, FFA, | 22 |
|  |  | TES, WZA … |  |