CABS-dock: E. COLI DIHYDROPTEROATE SYNTHASE

Project name: E. COLI DIHYDROPTEROATE SYNTHASE_16

Status: done

submitted: 2025-11-12 16:29:11, status changed: 2025-11-13 01:51:02

Project settings

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

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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

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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)	43.9088	4.75987	23.1723	209
cluster_2.pdb ( medoid)	40.7081	2.65303	32.5828	108
cluster_3.pdb ( medoid)	19.2157	5.77651	23.1298	111
cluster_4.pdb ( medoid)	14.6059	9.03745	35.5206	132
cluster_5.pdb ( medoid)	9.61908	12.7871	29.356	123
cluster_6.pdb ( medoid)	9.22192	8.45811	30.5486	78
cluster_7.pdb ( medoid)	6.41157	11.2297	22.5979	72
cluster_8.pdb ( medoid)	6.3483	11.8142	32.4853	75
cluster_9.pdb ( medoid)	5.24007	10.496	29.883	55
cluster_10.pdb ( medoid)	2.20534	16.7775	33.4256	37