CABS-dock: 3-ACE

Project name: 3-ACE

Status: done

submitted: 2025-10-20 08:59:58, status changed: 2025-10-21 10:43:06

Project settings

Protein sequence(s)	DEAEASKFVEEYDRTSQVVWNEYAEANWNYNTNITTETSKILLQKNMQIANHTLKYGTQARKFDVNQLQNTTIKRIIKKVQDLERAALPAQELEEYNKILLDMETTYSVATVCHPNGSCLQLEPDLTNVMATSRKYEDLLWAWEGWRDKAGRAILQFYPKYVELINQAARLNGYVDAGDSWRSMYETPSLEQDLERLFQELQPLYLNLHAYVRRALHRHYGAQHINLEGPIPAHLLGNMWAQTWSNIYDLVVPFPSAPSMDTTEAMLKQGWTPRRMFKEADDFFTSLGLLPVPPEFWNKSMLEKPTDGREVVCHASAWDFYNGKDFRIKQCTTVNLEDLVVAHHEMGHIQYFMQYKDLPVALREGANPGFHEAIGDVLALSVSTPKHLHSLNLLSSDEHDINFLMKMALDKIAFIPFSYLVDQWRWRVFDGSITKENYNQEWWSLRLKYQGLCPPVPRTQGDFDPGAKFHIPSSVPYIRYFVSFIIQFQFHEALCQAAGHTGPLHKCDIYQSKEAGQRLATAMKLGFSRPWPEAMQLITGQPNMSASAMLSYFKPLLDWLRTENELHGEKLGWP input pdb
Peptide sequence	AKSATADKVLDALKKDSSQANFTKLA
Simulation mc cycles	50
Peptide secondary structure psipred	CCCHHHHHHHHHHHHHHHHHCHHHCC

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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)	25.0952	4.22391	32.6087	106
cluster_2.pdb ( medoid)	20.8891	5.40951	25.9825	113
cluster_3.pdb ( medoid)	18.5964	6.50665	35.3476	121
cluster_4.pdb ( medoid)	13.8437	8.74046	19.0947	121
cluster_5.pdb ( medoid)	10.8792	14.2473	43.3335	155
cluster_6.pdb ( medoid)	8.86658	11.5039	27.8967	102
cluster_7.pdb ( medoid)	8.70771	10.6802	29.6562	93
cluster_8.pdb ( medoid)	5.75111	15.6491	33.9542	90
cluster_9.pdb ( medoid)	5.51921	9.60282	20.9117	53
cluster_10.pdb ( medoid)	1.92156	23.9388	53.8489	46