CABS-dock: E. COLI DIHYDROPTEROATE SYNTHASE

Project name: E. COLI DIHYDROPTEROATE SYNTHASE_15

Status: done

submitted: 2025-11-12 16:28:09, status changed: 2025-11-13 01:27:33

Project settings

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

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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)	29.7977	4.69835	39.585	140
cluster_2.pdb ( medoid)	21.8012	6.28407	36.6438	137
cluster_3.pdb ( medoid)	19.0663	5.87425	30.4554	112
cluster_4.pdb ( medoid)	18.1378	3.91448	8.4797	71
cluster_5.pdb ( medoid)	11.0698	7.40752	20.7065	82
cluster_6.pdb ( medoid)	8.76608	7.52902	18.1135	66
cluster_7.pdb ( medoid)	7.82217	21.4774	45.0812	168
cluster_8.pdb ( medoid)	6.52513	13.0266	37.3538	85
cluster_9.pdb ( medoid)	5.7729	7.10215	27.0296	41
cluster_10.pdb ( medoid)	5.04227	19.4357	43.4417	98