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I-TASSER results for job id Rv0686

[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
10.20 11 1m3uC KPL Rep, Mult 26,47,49,50,51,105,136,161,199
20.02 1 1y10D CA Rep, Mult 166,167
30.02 1 3mioA PO4 Rep, Mult 113,121,124
40.02 1 2x7qA CA Rep, Mult 59,199
50.02 1 3o8oB F6P Rep, Mult 131,236
60.02 1 2oejB PO4 Rep, Mult 26,237,251,252
70.02 1 2zunB CBI Rep, Mult 54,55,59,73,75
80.02 1 2v8vD URP Rep, Mult 156,195
90.02 1 1hgwB MAN Rep, Mult 88,90
100.02 1 3iibA ZN Rep, Mult 103,113,167
110.02 1 1ajsB PLA Rep, Mult 27,215
120.02 1 1qhoA MAL Rep, Mult 78,79,80,105,106
130.02 1 4dcaA MG Rep, Mult 93,147
140.02 1 3zstA ACX Rep, Mult 202,203,204,227
150.02 1 3kftA NAD Rep, Mult 21,22,24
160.02 1 2xz4A CU Rep, Mult 82,87
170.02 1 1b57A PGH Rep, Mult 102,103,105,134,135,136,137

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
10.0673ez4H0.5504.300.1010.7322.1.2.1150,68
20.0672qiwA0.5814.480.0820.8072.7.8.2380,124,130
30.0671oy0D0.5714.290.0670.7662.1.2.1124
40.0672ekcB0.5784.390.0410.8004.2.1.20NA
50.0661wx0A0.4924.470.1210.6792.2.1.2NA
60.0662fliC0.4994.230.0590.6755.1.3.1NA
70.0661xi3B0.4854.080.0800.6452.5.1.3NA
80.0661xi3A0.4854.010.0800.6412.5.1.3NA
90.0661vlwB0.4894.180.0550.6684.1.3.16NA
100.0661mxsA0.4954.490.0540.6984.1.2.14NA
110.0662yswC0.5034.440.0630.6984.2.1.10193
120.0603e5bC0.6334.730.0720.9064.1.3.1103
130.0601igwA0.6124.670.0590.8754.1.3.1NA
140.0603i68A0.5834.590.0740.8191.3.5.2NA
150.0601eceB0.5814.740.0970.8383.2.1.4NA
160.0602hsaA0.6004.290.0740.8111.3.1.42144
170.0601oqfA0.5904.310.0860.8194.1.3.30NA
180.0603a47A0.5854.930.0430.8643.2.1.10NA
190.0602oykB0.5854.720.0650.8303.2.1.123103
200.0602duaA0.5884.220.0840.8043.11.1.3NA
210.0602q3rA0.5854.370.0850.8001.3.1.42109,118
220.0603czkA0.6054.640.0780.8603.2.1.48NA
230.0601q45B0.5974.310.0660.8071.3.1.42NA
240.0601uokA0.5854.860.0480.8603.2.1.10NA
250.0603i4eA0.6324.640.0690.9024.1.3.1103
260.0601cygA0.5884.750.0340.8452.4.1.19NA
270.0603fa3B0.5924.380.0590.8234.1.3.32103
280.0602zunB0.5944.740.0680.8453.2.1.4NA
290.0601icpA0.5894.450.0700.8111.3.1.42139
300.0603eooA0.5864.390.0730.8194.1.3.30NA

(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
00.180.7253.620.130.924ml9A GO:0000105 GO:0003824 GO:0008152 GO:0008652 GO:0046872
10.090.6394.650.070.913oq8A GO:0003824 GO:0004451 GO:0008152 GO:0016829 GO:0019752
20.090.6384.750.090.923lg3A GO:0003824 GO:0004451 GO:0005737 GO:0006097 GO:0008152 GO:0016829 GO:0019752 GO:0046912
30.090.6354.610.080.901f8iA GO:0001101 GO:0003824 GO:0004451 GO:0005829 GO:0005886 GO:0006097 GO:0006099 GO:0006102 GO:0008152 GO:0009405 GO:0010034 GO:0016829 GO:0019752 GO:0046421 GO:0046872 GO:0046912 GO:0052572 GO:0070542 GO:0071456 GO:0075141
40.090.6474.600.080.915e9hB GO:0003824 GO:0004451 GO:0005777 GO:0006097 GO:0006099 GO:0008152 GO:0009514 GO:0016829 GO:0019752 GO:0046421 GO:0046872
50.090.6414.580.070.905e9fB GO:0003824 GO:0004451 GO:0005777 GO:0006097 GO:0006099 GO:0008152 GO:0009514 GO:0016829 GO:0019752 GO:0046421 GO:0046872
60.090.6444.490.070.905e9fD GO:0003824 GO:0004451 GO:0005777 GO:0006097 GO:0006099 GO:0008152 GO:0009514 GO:0016829 GO:0019752 GO:0046421 GO:0046872
70.080.6354.590.070.901igwC GO:0003824 GO:0004451 GO:0005829 GO:0006097 GO:0006099 GO:0008152 GO:0016829 GO:0019752 GO:0043169 GO:0046872 GO:0046912
80.080.6324.640.070.903i4eA GO:0003824 GO:0004451 GO:0008152 GO:0016829 GO:0019752
90.080.5924.380.060.823fa3B GO:0003824 GO:0008152 GO:0016787
100.080.6424.530.070.901dquA GO:0003824 GO:0004451 GO:0005777 GO:0005782 GO:0006097 GO:0006099 GO:0008152 GO:0009062 GO:0009514 GO:0015976 GO:0016829 GO:0019752 GO:0045733 GO:0046421 GO:0046872 GO:0046912
110.070.6444.500.070.905e9gD GO:0003824 GO:0004451 GO:0005777 GO:0006097 GO:0006099 GO:0008152 GO:0009514 GO:0016829 GO:0019752 GO:0046421 GO:0046872
120.070.6124.670.060.881igwA GO:0003824 GO:0004451 GO:0005829 GO:0006097 GO:0006099 GO:0008152 GO:0016829 GO:0019752 GO:0043169 GO:0046872 GO:0046912
130.070.5954.260.070.823m0jA
140.070.5904.310.090.821oqfA GO:0000287 GO:0003824 GO:0005737 GO:0006097 GO:0008152 GO:0016829 GO:0019629 GO:0046421 GO:0046872 GO:0046912
150.070.5744.800.070.833eolA GO:0003824 GO:0004451 GO:0008152 GO:0016829 GO:0019752
160.070.5864.390.070.823eooA GO:0000287 GO:0003824 GO:0008152 GO:0016829 GO:0019629 GO:0046421 GO:0046872
170.070.5834.280.090.811m1bA GO:0003824 GO:0016853 GO:0032923 GO:0046872 GO:0050188
180.070.5724.560.060.813b8iA GO:0000287 GO:0003824 GO:0005737 GO:0006097 GO:0006107 GO:0008948 GO:0016829 GO:0016831 GO:0019629 GO:0042866 GO:0046421 GO:0046872 GO:0046912
190.070.5894.360.070.824iqdA GO:0000287 GO:0003824 GO:0008152 GO:0008807 GO:0016829 GO:0019629 GO:0046421 GO:0046872
200.070.4814.160.060.653ktsA GO:0003723 GO:0006071 GO:0006351 GO:0006355 GO:0009607


Consensus prediction of GO terms
 
Molecular Function GO:0016746 GO:0046872 GO:0004451
GO-Score 0.35 0.32 0.32
Biological Processes GO:0044262 GO:0044723 GO:0046487 GO:0008652 GO:0006547 GO:0009060
GO-Score 0.50 0.50 0.50 0.36 0.36 0.35
Cellular Component GO:0005829 GO:0005886 GO:0009514
GO-Score 0.09 0.09 0.09

(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.