CABS-dock: E. COLI DIHYDROPTEROATE SYNTHASE

Project name: E. COLI DIHYDROPTEROATE SYNTHASE_14

Status: done

submitted: 2025-11-12 16:24:59, status changed: 2025-11-13 01:22:16

Project settings

Protein sequence(s)	MKLFAQGTSLDLSHPHVMGILNVTPDSFSDGGTHNSLIDAVKHANLMINAGATIIDVGGESTRPGAAEVSVEEELQRVIPVVEAIAQRFEVWISVDTSKPEVIRESAKVGAHIINDIRSLSEPGALEAAAETGLPVCLMHMQGNPKTMQEAPKYDDVFAEVNRYFIEQIARCEQAGIAKEKLLLDPGFGFGKNLSHNYSLLARLAEFHHFNLPLLVGMSRKSMIGQLLNVGPSERLSGSLACAVIAAMQGAHIIRVHDVKETVEAMRVVEATLSAKENKRYE input pdb
Peptide sequence	AQQLPKQAQVKAVAPF
Simulation mc cycles	50
Peptide secondary structure psipred	CCCCCCHHCCCCCCCC

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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)	35.1451	2.9307	19.9541	103
cluster_2.pdb ( medoid)	34.4272	4.44416	33.6197	153
cluster_3.pdb ( medoid)	33.6486	7.07309	26.7802	238
cluster_4.pdb ( medoid)	24.5606	3.6644	30.5089	90
cluster_5.pdb ( medoid)	11.0802	11.2814	42.608	125
cluster_6.pdb ( medoid)	9.34883	8.77115	39.7143	82
cluster_7.pdb ( medoid)	7.51306	6.25577	12.1609	47
cluster_8.pdb ( medoid)	7.41035	10.5258	33.1238	78
cluster_9.pdb ( medoid)	3.27997	11.5855	21.4244	38
cluster_10.pdb ( medoid)	2.81073	16.3658	38.9395	46