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EDock result for example job

[Download result.tar.bz2 for all docking results]

User input

The input receptor structure

The input ligand structure

Predicted Ligand Binding Sites by COACH

Click to view	Cluster	Predicted binding residues
	1	10,25,26,27,28,29,30,32,90,122,145,146,148,151,222
	2	363,365,366,367,368,371
	3	262,263,264,269

Click on the radio buttons to visualize predicted binding residues.

Docking Poses by EDock

Click to view	RANK	XSCORE	HPSCORE	HMSCORE	HSSCORE	MOL2	PDB
	1	5.420	5.35	5.68	5.23	download	download
	2	5.417	5.35	5.67	5.23	download	download
	3	5.397	5.34	5.64	5.21	download	download
	4	5.397	5.32	5.66	5.21	download	download
	5	5.397	5.33	5.65	5.21	download	download

	Click on the radio buttons to visualize docking results. 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 + 0.004VDW + 0.054HB + 0.009HP - 0.061RT
	HMSCORE = 3.567 + 0.004VDW + 0.101HB + 0.387HM - 0.097RT
	HSSCORE = 3.328 + 0.004VDW + 0.073HB + 0.004HS - 0.090RT
	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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