Table 2. A summary of interacting amino acid residues with the various ligands under study upon docking.
| Protein/Cmpd | 5PGA | ZINC36371307 | ZINC03869631 | ZINC04532950 | ZINC04579000 | ZINC05247724 |
|---|---|---|---|---|---|---|
| Cat K | W184, (N187) | W26, Y67, A134, L160, H162, A163, L209 | W26,W67, A134, A137, N161, H162, A163, W184, (Q143) | W26, Y67, A134, Q143, N161, H162A163, W184, (Q143) | Q21, W26, Y67, A134, N161, H162, A163 | Q21, W26, Y67, A134, A163 |
| Cat L | W27, L70, A136, M162 | Q20, Q22, L145, H164, W190, W194 | W27, L70, A136, A139, D163, H164, W190 | W27, L70, A136, M162, D163, H164, W190 | Q22, L145, F146, H164, W190, W194, (Q20,H164) | W27, L70, A139, D163, H164, W190 |
| FP-2 | W43, L84, I85, N173, A175, D234, F236 | W43, L84, I85, L172, H174, A175, D234 | W43, L84, I85, V152, L172, N173, H174, A175, (I85) | W43, L84, I85, V152, N173, H174, A175, W206, (I85) | N81, L84, I85, Q171, L172, N173, A175, (I85) | W43, L84, I85, V152, N173, H174, A175, W206 (I85) |
| FP-3 | W45, Y86, N175, A177 (I87) | W45, Y83, Y86, I87, P174, A177 | W45, Y86, I87, P174, N175, H176, A177, W208, (I87) | W45, Y86, I87, P174, N175, H176, A177, W208, (I87) | W45, Y86, I87, P174, N175, A177, W208, (I87) | W45, Y86, I87, P174, H176, A177, (I87) |
| VP-2 | W44, Y82, F85, I86, N174, A176, E235 (I86) | W44, Y82, F85, I86, P173, N174, A176 | W44, F85, I86, V153, P173, N174, H175, A176, W207, (I86) | W44, F85, I86, V153, P173, N174, H175, A176, (I86) | W82, F85, I86, P173, N174, A176, W207, E235, (I86) | W44, F85, I86, V153, P173, N174, H175, A176, W207, E235, (I86) |
| VP-3 | Q36, N38, V157, W206, W210 | N38, A152, V157, H174, W206, W210 | W43, I85, A152, V157, N173, H174, A175, W206 | W43, N84, I85, A152, V157, N173, H174, A175, W206 | W43, N84, I85, P172, N173, H174, A175, Q234 | Q36, N38, V157, H174, W206, K209, W210, (H174) |
| KP-2 | W44, L85, I86,N174,A176 (I86) | W44, L85, I86, P173, N174, A176 | W44, L85, I86, P173, N174, H175, A176, W207, E235, (I86) | W44, L85, I86, P173, N174, H175, A176, W207, E235, (I86) | L85, I86, P173, N174, A176, W207, E235, (I86) | W44, L85, I86, P173, N174, H175, A176, 207, E235, (I86) |
| KP-3 | W42, F84, N148, T171, N172, A174 (I84, N148) | W42, F83, I84, N148, T171, N172, A174 | W42, F83, I84, N148, T171, N172, H173, A174, W205, (I84) | W42, F83, I84, N148, V151, T171, N172, H173, A174, W205, (I84,N148) | W42, D80, F83, I84, N148, T171, N172, A174, (I84) | W42, F83, I84, N148, T171, N172, H173, A174, (I84) |
| BP-2 | Q37, A41, E158, W207, W211 | K39, A41, V153, E158, H175, W207, W211 | Q37, A41, W44, L86, A150, V153, N174, H175, A176, W207 | Q37, A41, W44, V153N174, H175, A176, W207 | Q37, A41, W44, V153, E158, N174, H175, A176, W207 | Q37, A41, W44, V153, N174, H175, A176, W207 |
| CP-2 | A41, W44, I85, L86, P87, 150A, N174, A176, Q234, Y236 | Q37, R39, A41, Q158, H175, W207, W211 | A41, W44, I85, L86, A150, F172, A173, N174, H175, A176, W207, Q234 | A41, W44, I85, L86, A150, F172, A173, N174, H175, A176, W207, Q234 | Q37, A41, W44, L86, A150, A173, N174, A176, W206 | Q37, A41, W44, A153, Q158, H175, W207 |
| YP-2 | Q37, K39, A41, V153, W207, (K39) | A41, W44, I85, L86, A150, Y172, A173, N174, A176, Q234 | Q37, A41, W44, I85, L86V153, Y172, N174, H175, A176, W207 | A41, W44, I85, V153, Y172, A173, H175, A176, W207, Q234, (Q234) | Q37, A41, W44, V153, N174, H175, A176, W207 | Q37, A41, W44, V153, N174, H175, A176, W207 |
Enclosed in brackets are residues forming H-bonds. Please note that the residue numbers are according to catalytic domains. For actual protein numbering, please see Table 1.