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EDock result for job id E72
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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
23,24,31,48,50,63,67,76,89,91,92,93,94,95,97,98,101,142,143,145,155,156
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Docking Poses by EDock
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RANK
XSCORE
HPSCORE
HMSCORE
HSSCORE
MOL2
PDB
1
5.713
5.42
6.11
5.61
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2
5.680
5.37
6.08
5.59
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3
5.677
5.38
6.08
5.57
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4
5.667
5.36
6.07
5.57
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5
5.653
5.35
6.06
5.55
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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, Minghao Yin, Yang Zhang. (2019) EDock: Blind Protein-ligand Docking by Replica-Exchange Monte Carlo Simulation.
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