CABS-dock: A5HTU8-PEP3

Project name: A5HTU8-PEP3

Status: done

submitted: 2026-06-12 16:25:05, status changed: 2026-06-12 22:22:41

Project settings

Protein sequence(s)	GSHSMRYFSTAVSRPGLGEPRYLEVGYVDDTQFVRFDSDAPDPKMEQRAPWMEQVGPEYWDQETRRAKGNAQTFRVSLNNLRGYYNQSEAGSHTLQWMYGCDVGTDGRLLRGFMQYGYDGRDYIALNEDLRSWTAAETEAQITKRKWEKEGAAEARRNYLEGRCVEWLHRYLEIGKDTLQRSDPPKAHVTHHPISDREVTLRCWALGFYPEEISLTWQRSGEDQTQDMELVETRPSGDGTFQKWVALVVPSGEEQRYTCHVQHEGLQEPLTLRWEP input pdb
Peptide sequence	NCGKRGHMQKDCSKRDMRGKQQG
Simulation mc cycles	50
Peptide secondary structure psipred	CCCCCCCCCCCCCHHHHCCCCCC

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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)	21.9182	5.15553	48.5203	113
cluster_2.pdb ( medoid)	20.9771	6.19724	20.7668	130
cluster_3.pdb ( medoid)	19.2427	7.7432	23.5149	149
cluster_4.pdb ( medoid)	15.0286	8.91634	42.7886	134
cluster_5.pdb ( medoid)	11.8165	9.13973	25.2743	108
cluster_6.pdb ( medoid)	8.71415	13.0822	41.8326	114
cluster_7.pdb ( medoid)	8.0537	14.0308	33.879	113
cluster_8.pdb ( medoid)	1.69903	22.9543	53.7357	39
cluster_9.pdb ( medoid)	1.30611	26.7972	59.782	35
cluster_10.pdb ( medoid)	1.28927	23.269	40.3042	30