CABS-dock: V8-Pteroicidin-alpha-redock

Project name: V8-Pteroicidin-alpha-redock

Status: done

submitted: 2025-06-22 12:24:43, status changed: 2025-06-22 15:47:40

Project settings

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

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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)	27.5836	3.80661	13.9522	105
cluster_2.pdb ( medoid)	26.735	4.30147	14.8099	115
cluster_3.pdb ( medoid)	23.7036	5.52659	24.0509	131
cluster_4.pdb ( medoid)	14.1362	5.58848	23.1114	79
cluster_5.pdb ( medoid)	14.0149	7.4207	37.0061	104
cluster_6.pdb ( medoid)	13.5864	10.2308	42.4107	139
cluster_7.pdb ( medoid)	10.2794	14.7869	37.2152	152
cluster_8.pdb ( medoid)	6.22489	9.15679	37.2214	57
cluster_9.pdb ( medoid)	5.78377	14.8692	28.5234	86
cluster_10.pdb ( medoid)	2.55674	12.5159	37.6334	32