CABS-dock: V8-Pteroicidin-alpha-again-redock

Project name: V8-Pteroicidin-alpha-again-redock

Status: done

submitted: 2025-06-22 19:06:24, status changed: 2025-06-22 22:40:21

Project settings

Protein sequence(s)	VILPNNDRHQITDTTNGHYAPVTYIQVEAPTGTFIASGVVVGKDTLLTNKHVVDATHGDPHALKAFPSAINQDNYPNGGFTAEQITKYSGEGDLAIVKFSPNEQNKHIGEVVKPATMSNNAETQTNQNITVTGYPGDKPVATMWESKGKITYLKGEAMQYDLSTTGGNSGSPVFNEKNEVIGIHWGGVPNEFNGAVFINENVRNFLKQNIEDINFA input pdb
Peptide sequence	FIHHIIGGLFHVGKSIHDLIR
Simulation mc cycles	50
Peptide secondary structure	CCCCCCCCCCCCCCCCCCCCC

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Zoom/rotate predicted model of the complex using mouse. Click the "View" button on the right panel to load the appropriate model. View in JSmol (pure html5/js) if you got rendering problems.

Models are ranked and numbered according to their occurrence in docking trajectory (1 = most probable result).

Representative conformations

	model_1		Download
	model_2		Download
	model_3		Download
	model_4		Download
	model_5		Download
	model_6		Download
	model_7		Download
	model_8		Download
	model_9		Download
	model_10		Download

Download all files

Click the "View" button to load the contact map of appropriate model.

Representative conformations

Contact cutoff (Å)

	model_1	View
	model_2	View
	model_3	View
	model_4	View
	model_5	View
	model_6	View
	model_7	View
	model_8	View
	model_9	View
	model_10	View

Receptor residue	Peptide residue

Receptor residue	Peptide residue

Receptor residue	Peptide residue

Select trajectory from the right panel to display animation in JSmol. Note that it may hangs browser window for few minutes or ever.

Trajectories

	replica_1		Download
	replica_2		Download
	replica_3		Download
	replica_4		Download
	replica_5		Download
	replica_6		Download
	replica_7		Download
	replica_8		Download
	replica_9		Download
	replica_10		Download

Selected model: model_1.pdb (most representative model of the best cluster) download the model

Details about clusters

cluster name	cluster density	average rmsd	max rmsd	number of elements
cluster_1.pdb ( medoid)	52.2422	1.99073	15.7497	104
cluster_2.pdb ( medoid)	29.3949	5.13695	30.8694	151
cluster_3.pdb ( medoid)	16.2054	12.7736	33.1522	207
cluster_4.pdb ( medoid)	13.4675	4.2324	22.3367	57
cluster_5.pdb ( medoid)	11.0904	12.4432	35.8256	138
cluster_6.pdb ( medoid)	10.8929	6.33438	21.9927	69
cluster_7.pdb ( medoid)	10.4354	10.0619	37.0815	105
cluster_8.pdb ( medoid)	9.6381	5.2915	19.4854	51
cluster_9.pdb ( medoid)	8.18856	10.2582	26.3905	84
cluster_10.pdb ( medoid)	3.60261	9.43761	24.49	34