CABS-dock: 2-ACE

Project name: 2-ACE

Status: done

submitted: 2025-10-20 08:59:23, status changed: 2025-10-21 12:15:57

Project settings

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

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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 3Dmol (WebGL)

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)	18.3522	8.17341	29.851	150
cluster_2.pdb ( medoid)	17.8751	5.48249	11.7807	98
cluster_3.pdb ( medoid)	13.6796	14.5472	29.0476	199
cluster_4.pdb ( medoid)	11.9785	10.4354	32.4615	125
cluster_5.pdb ( medoid)	10.3988	6.25074	25.012	65
cluster_6.pdb ( medoid)	7.6367	11.1305	31.8384	85
cluster_7.pdb ( medoid)	7.55918	10.98	39.0699	83
cluster_8.pdb ( medoid)	5.27905	17.6168	34.6598	93
cluster_9.pdb ( medoid)	4.18894	13.1298	34.435	55
cluster_10.pdb ( medoid)	4.16195	11.2928	45.5471	47