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I-TASSER results for job id Rv1825

[Click on result.tar.bz2 to download the tarball file including all modelling results listed on this page]

 Input Sequence in FASTA format
 Predicted Secondary Structure
 Predicted Solvent Accessibility
 Predicted Normalized B-facotr
 Top 10 threading templates used by I-TASSER
 Top 5 final models predicted by I-TASSER

(For each target, I-TASSER simulations generate a large ensemble of structural conformations, called decoys. To select the final models, I-TASSER uses the SPICKER program to cluster all the decoys based on the pair-wise structure similarity, and reports up to five models which corresponds to the five largest structure clusters. The confidence of each model is quantitatively measured by C-score that is calculated based on the significance of threading template alignments and the convergence parameters of the structure assembly simulations. C-score is typically in the range of [-5, 2], where a C-score of higher value signifies a model with a high confidence and vice-versa. TM-score and RMSD are estimated based on C-score and protein length following the correlation observed between these qualities. Since the top 5 models are ranked by the cluster size, it is possible that the lower-rank models have a higher C-score in rare cases. Although the first model has a better quality in most cases, it is also possible that the lower-rank models have a better quality than the higher-rank models as seen in our benchmark tests. If the I-TASSER simulations converge, it is possible to have less than 5 clusters generated. This is usually an indication that the models have a good quality because of the converged simulations.)
 Proteins structureally close to the target in PDB (as identified by TM-align

(After the structure assembly simulation, I-TASSER uses the TM-align structural alignment program to match the first I-TASSER model to all structures in the PDB library. This section reports the top 10 proteins from the PDB that have the closest structural similarity, i.e. the highest TM-score, to the predicted I-TASSER model. Due to the structural similarity, these proteins often have similar function to the target. However, users are encouraged to use the data in the next section 'Predicted function using COACH' to infer the function of the target protein, since COACH has been extensively trained to derive biological functions from multi-source of sequence and structure features which has on average a higher accuracy than the function annotations derived only from the global structure comparison.)


 Predicted function using COACH

(This section reports biological annotations of the target protein by COACH based on the I-TASSER structure prediction. COACH is a meta-server approach that combines multiple function annotation results from the COFACTOR, TM-SITE and S-SITE programs.)


  Ligand binding sites

Rank C-score Cluster
size
PDB
Hit
Lig
Name
Download
Complex
Ligand Binding Site Residues
10.13 7 3pg9A TYR Rep, Mult 168,169,237,238,239,240,241,271,272
20.07 4 3fgvB UNL Rep, Mult 170,236,267
30.06 3 1siwA SF4 Rep, Mult 192,196,197,238,240,242,245
40.04 2 2jirA NO2 Rep, Mult 215,216,217,227
50.04 2 2e7zA SF4 Rep, Mult 85,185,188,189,191,199,200,236,237
60.02 1 3attA MG Rep, Mult 189,226
70.02 1 1stgA CO Rep, Mult 209,226,227
80.02 1 3pkyA MN Rep, Mult 171,173,267,269
90.02 1 1t9yA MC2 Rep, Mult 200,237,239
100.02 1 1yklG DHB Rep, Mult 165,166
110.02 1 2e75G OPC Rep, Mult 126,130
120.02 1 1sijA FES Rep, Mult 156,157,159,160,161,162,209,211
130.02 1 1kj4B III Rep, Mult 233,236
140.02 1 4pv1G III Rep, Mult 126,148

Download the all possible binding ligands and detailed prediction summary.
Download the templates clustering results.
(a)C-score is the confidence score of the prediction. C-score ranges [0-1], where a higher score indicates a more reliable prediction.
(b)Cluster size is the total number of templates in a cluster.
(c)Lig Name is name of possible binding ligand. Click the name to view its information in the BioLiP database.
(d)Rep is a single complex structure with the most representative ligand in the cluster, i.e., the one listed in the Lig Name column.
Mult is the complex structures with all potential binding ligands in the cluster.

  Enzyme Commission (EC) numbers and active sites

RankCscoreECPDB
Hit
TM-scoreRMSDaIDENaCovEC NumberActive Site Residues
10.0601ogyI0.3536.530.0340.6371.7.99.4NA
20.0601w36C0.3536.260.0740.5993.1.11.5187,223
30.0602zxcA0.3596.420.0280.6163.5.1.23221
40.0601m1tA0.3586.400.0570.6102.3.1.9NA
50.0603bxvA0.3444.920.0410.4761.13.11.55NA
60.0602iikB0.3636.600.0440.6342.3.1.16NA
70.0601wdkD0.3726.440.0520.6372.3.1.16NA
80.0601vlbA0.3606.350.0530.6131.2.99.7NA
90.0601ut9A0.3575.390.0500.5383.2.1.4NA
100.0602nyaF0.3316.530.0430.5821.7.99.450
110.0601n63B0.3476.500.0530.5961.2.99.2NA
120.0601cpyA0.3366.630.0510.6063.4.16.5NA
130.0602ivfA0.3726.510.0420.6441.17.99.2202,203
140.0603hq2B0.3515.950.0410.5483.4.24.-NA
150.0601ogyA0.3546.570.0340.6401.7.99.4NA
160.0602z5xA0.3545.920.0610.5721.4.3.4NA
170.0601o5wC0.3306.520.0830.5721.4.3.4NA
180.0601q16A0.3186.730.0270.5821.7.99.4NA
190.0601dgjA0.3566.380.0380.6101.2.-.-NA

(a)CscoreEC is the confidence score for the EC number prediction. CscoreEC values range in between [0-1];
where a higher score indicates a more reliable EC number prediction.
(b)TM-score is a measure of global structural similarity between query and template protein.
(c)RMSDa is the RMSD between residues that are structurally aligned by TM-align.
(d)IDENa is the percentage sequence identity in the structurally aligned region.
(e)Cov represents the coverage of global structural alignment and is equal to the number of structurally aligned residues divided
by length of the query protein.

  Gene Ontology (GO) terms

Homologous GO templates in PDB 
RankCscoreGOTM-scoreRMSDaIDENaCovPDB HitAssociated GO Terms
00.530.4800.960.990.493gmgA GO:0005576 GO:0005886 GO:0005887 GO:0016020 GO:0016021
10.060.2916.900.060.531dmrA GO:0009055 GO:0016491 GO:0030151 GO:0042597 GO:0046872 GO:0050626 GO:0055114
20.060.2936.640.040.521fdiA GO:0005829 GO:0008863 GO:0009055 GO:0015942 GO:0015944 GO:0016491 GO:0030151 GO:0046872 GO:0051536 GO:0051539 GO:0055114
30.060.3686.440.050.632v45A GO:0005506 GO:0006777 GO:0008940 GO:0009055 GO:0016491 GO:0030151 GO:0042128 GO:0042597 GO:0046872 GO:0051536 GO:0051539 GO:0055114
40.060.3086.970.030.571tmoA GO:0009055 GO:0016491 GO:0030151 GO:0042597 GO:0046872 GO:0050626 GO:0055114
50.060.3556.450.050.631kqfA GO:0008430 GO:0008863 GO:0009055 GO:0009061 GO:0009326 GO:0015944 GO:0016020 GO:0016491 GO:0030151 GO:0030288 GO:0036397 GO:0042597 GO:0043546 GO:0045333 GO:0046872 GO:0047111 GO:0051536 GO:0051539 GO:0055114
60.060.3726.510.040.642ivfA GO:0016491 GO:0030151 GO:0046872 GO:0051536 GO:0051539 GO:0055114
70.060.2986.140.040.503szyA GO:0003824 GO:0004551 GO:0008152 GO:0016787 GO:0035529 GO:0046872 GO:0047400
80.060.4096.030.060.683egwA GO:0005886 GO:0008940 GO:0009055 GO:0009061 GO:0009325 GO:0016020 GO:0016491 GO:0030151 GO:0031224 GO:0031235 GO:0042126 GO:0042128 GO:0043546 GO:0044799 GO:0046872 GO:0051536 GO:0051539 GO:0055114
90.060.2866.600.040.513ml1A GO:0005506 GO:0006777 GO:0008940 GO:0009055 GO:0016491 GO:0030151 GO:0042128 GO:0042597 GO:0046872 GO:0051536 GO:0051539 GO:0055114
100.060.2826.370.040.482vpwA GO:0016491 GO:0030151 GO:0046872 GO:0051536 GO:0051539 GO:0055114
110.060.2996.450.060.514v4cA GO:0016491 GO:0018706 GO:0030151 GO:0046872 GO:0055114
120.060.2776.580.060.481h0hA GO:0008863 GO:0009055 GO:0016491 GO:0030151 GO:0042597 GO:0043546 GO:0045333 GO:0046872 GO:0047111 GO:0051536 GO:0051539 GO:0055114
130.060.3776.150.040.632e7zA GO:0008152 GO:0016491 GO:0016829 GO:0018818 GO:0030151 GO:0043546 GO:0046872 GO:0051536 GO:0051539 GO:0055114
140.060.2435.090.040.344bivA GO:0000155 GO:0000160 GO:0000166 GO:0004673 GO:0004871 GO:0005524 GO:0005622 GO:0005886 GO:0007165 GO:0016020 GO:0016021 GO:0016301 GO:0016310 GO:0016740 GO:0016772 GO:0018106 GO:0023014 GO:0043708 GO:0046777
150.060.2566.490.030.444etpA GO:0000166 GO:0000741 GO:0000742 GO:0000743 GO:0003777 GO:0005524 GO:0005634 GO:0005737 GO:0005816 GO:0005856 GO:0005874 GO:0005881 GO:0007018 GO:0007049 GO:0007064 GO:0007067 GO:0007126 GO:0008017 GO:0008569 GO:0046982 GO:0051301 GO:0060236
160.060.3356.850.060.605chcA GO:0016491 GO:0030151 GO:0046872 GO:0051536 GO:0051539 GO:0055114
170.060.3186.950.090.591eu1A GO:0009055 GO:0016491 GO:0030151 GO:0042597 GO:0046872 GO:0050626 GO:0055114
180.060.2645.830.020.421f9wA GO:0000166 GO:0000741 GO:0000742 GO:0000743 GO:0003777 GO:0005524 GO:0005634 GO:0005737 GO:0005816 GO:0005856 GO:0005874 GO:0005881 GO:0007018 GO:0007049 GO:0007064 GO:0007067 GO:0007126 GO:0008017 GO:0008569 GO:0046982 GO:0051301 GO:0060236


Consensus prediction of GO terms
 
Molecular Function GO:0046914 GO:0003824
GO-Score 0.47 0.33
Biological Processes GO:0044710
GO-Score 0.47
Cellular Component GO:0005576 GO:0005887
GO-Score 0.53 0.53

(a)CscoreGO is a combined measure for evaluating global and local similarity between query and template protein. It's range is [0-1] and higher values indicate more confident predictions.
(b)TM-score is a measure of global structural similarity between query and template protein.
(c)RMSDa is the RMSD between residues that are structurally aligned by TM-align.
(d)IDENa is the percentage sequence identity in the structurally aligned region.
(e)Cov represents the coverage of global structural alignment and is equal to the number of structurally aligned residues divided by length of the query protein.
(f)The second table shows a consensus GO terms amongst the top scoring templates. The GO-Score associated with each prediction is defined as the average weight of the GO term, where the weights are assigned based on CscoreGO of the template.

[Click on result.tar.bz2 to download the tarball file including all modelling results listed on this page]



Please cite the following articles when you use the I-TASSER server:
1. J Yang, R Yan, A Roy, D Xu, J Poisson, Y Zhang. The I-TASSER Suite: Protein structure and function prediction. Nature Methods, 12: 7-8, 2015.
2. J Yang, Y Zhang. I-TASSER server: new development for protein structure and function predictions, Nucleic Acids Research, 43: W174-W181, 2015.
3.A Roy, A Kucukural, Y Zhang. I-TASSER: a unified platform for automated protein structure and function prediction. Nature Protocols, 5: 725-738, 2010.
4.Y Zhang. I-TASSER server for protein 3D structure prediction. BMC Bioinformatics, 9: 40, 2008.