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EDock result for job id E1909
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result.tar.bz2
for all docking results]
User input
The input receptor structure
The input ligand structure
Predicted Ligand Binding Sites by COACH
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Cluster
Predicted binding residues
1
102,132,133,149,151,180,181,227,228,244,248,274,275,291,297,322,323,339,343,368,369
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Docking Poses by EDock
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RANK
XSCORE
HPSCORE
HMSCORE
HSSCORE
MOL2
PDB
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The final docking poses are
generated by the cluster 1 of COACH output.
XSCORE scoring functions used for ranking the docking poses:
XSCORE = (HMSCORE+HMSCORE+HSSCORE) / 3
HPSCORE = 3.441 + 0.004*VDW + 0.054*HB + 0.009*HP - 0.061*RT
HMSCORE = 3.567 + 0.004*VDW + 0.101*HB + 0.387*HM - 0.097*RT
HSSCORE = 3.328 + 0.004*VDW + 0.073*HB + 0.004*HS - 0.090*RT
VDW: van der Waals interaction.
HB: hydrogen bonding.
RT: deformation penalty.
HP, HM, HS: three hydrophobic effect calculation methods.
Download ligand poses in MOL2 format, and ligand in complex with receptor in PDB format.
[Download
result.tar.bz2
for all docking results]
Reference:
Wenyi Zhang, Eric Bell, Minghao Yin, Yang Zhang. EDock: Blind Protein-ligand Docking by Replica-Exchange Monte Carlo Simulation. Journal of Cheminformatics, 12: 37 (2020).
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