Complexes after comparative docking Receptor: model based on 4W97 chain:A & Ligands found in homologous templates Theoretical pKd : [ ‹nMol | ‹μMol | ‹mMol | ›mMol] -
Values:
Score for Scwrl (Unconserved side chains of binding site are recalculated) model :
|
Result |
RMS (ca) |
pKd Avg. |
Q |
PSim |
Ligand Name : |
Origin |
Transfer |
|
UCA_A_2 |
0.000 |
9.2 |
0.97 |
100.0 |
S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] 3-[(3aS,4S,7aS)-7a-methyl-1,5-bis(oxidanylidene)-2,3,3a,4,6,7-hexahydroinden-4-yl]propanethioate |
4W97 |
Raw |
|