CABS-dock: mitul-hu-H3

Project name: mitul-hu-H3

Status: done

submitted: 2025-05-30 12:20:44, status changed: 2025-05-30 23:27:13

Project settings

Protein sequence(s)	AGSYKKIRSNVYVDVKPLSGYEATTCNCKKPDDDTRKGCVDDCLNRMIFAECSPNTCPCGEQCCNQRIQRHEWVQCLERFRAEEKGWGIRTKEPLKAGQFIIEYLGEVVSEQEFRNRMIEQYHNHSDHYCLNLDSGMVIDSYRMGNEARFINHSCDPNCEMQKWSVNGVYRIGLYALKDMPAGTELTYDYNFHSFNVEKQQLCKCGFEKCRGIIGGSYKKIRSNVYVDVKPLSGYCVDDCLNRMIFAECSPNTCPCGEQCCNQRIQRHEWVQCLERFRAEEKGWGIRTKEPLKAGQFIIEYLGEVVSEQEFRNRMIEQYHNHSDHYCLNLDSGMVIDSYRMGNEARFINHSCDPNCEMQKWSVNGVYRIGLYALKDMPAGTELTYDYNFHSFNVEKQQLCKCGFEKCRGII input pdb
Peptide sequence	APATGGVKKPHRYRP
Simulation mc cycles	50
Peptide secondary structure psipred	CCCCCCCCCCCCCCC

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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

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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)	21.309	2.76879	16.1575	59
cluster_2.pdb ( medoid)	19.3065	9.58229	27.3572	185
cluster_3.pdb ( medoid)	16.534	8.04402	33.2367	133
cluster_4.pdb ( medoid)	14.2609	8.41464	50.4983	120
cluster_5.pdb ( medoid)	13.2744	8.43728	42.4367	112
cluster_6.pdb ( medoid)	12.5434	9.6465	56.1357	121
cluster_7.pdb ( medoid)	10.3646	5.30652	32.1289	55
cluster_8.pdb ( medoid)	6.80181	12.2026	22.8431	83
cluster_9.pdb ( medoid)	4.88115	12.4971	36.7991	61
cluster_10.pdb ( medoid)	3.53222	20.1007	42.7568	71