CABS-dock: E. COLI DIHYDROPTEROATE SYNTHASE

Project name: E. COLI DIHYDROPTEROATE SYNTHASE_13

Status: done

submitted: 2025-11-12 16:19:33, status changed: 2025-11-13 01:54:17

Project settings

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

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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)	64.6355	1.39242	18.6301	90
cluster_2.pdb ( medoid)	37.2849	2.54795	24.7996	95
cluster_3.pdb ( medoid)	25.3596	5.56004	17.4151	141
cluster_4.pdb ( medoid)	25.3413	5.4062	23.838	137
cluster_5.pdb ( medoid)	22.7227	3.5207	22.9779	80
cluster_6.pdb ( medoid)	19.3695	8.05391	30.9987	156
cluster_7.pdb ( medoid)	10.9024	9.90611	33.8127	108
cluster_8.pdb ( medoid)	5.62552	3.73299	19.8635	21
cluster_9.pdb ( medoid)	5.24208	24.0363	44.5249	126
cluster_10.pdb ( medoid)	2.152	21.3755	50.9919	46