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I-TASSER results for job id Rv2573

[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 1 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
10.43 17 3wfjG NAD Rep, Mult 23,24,25,28,50,51,73,75,76,77,79,128,206,209
20.18 7 5ayvB KPL Rep, Mult 51,74,128,132,135,136,145,194,196,197
30.15 6 5x20B AOT Rep, Mult 51,74,76,128,132,196,197
40.02 1 3ego0 III Rep, Mult 140,141,142,152,153,156,159,230,232,233,234,236,237,240

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
10.5003ghyA0.8562.470.2290.9761.1.1.169128
20.4543i83A0.8512.780.2160.9961.1.1.169128
30.0993g17G0.8891.990.2860.9801.1.1.169128
40.0693egoA0.7913.050.1820.9591.1.1.169128
50.0693hn2A0.8852.230.2390.9881.1.1.169128
60.0671txgB0.6794.230.1090.9271.1.1.94132,195
70.0672plaA0.6744.250.1270.9231.1.1.8136
80.0661x0xA0.6694.240.1350.9231.1.1.8136
90.0662i9pB0.5694.370.0740.7971.1.1.31117,122
100.0652ofpB0.8472.630.2070.9801.1.1.169128
110.0601yrlA0.5884.780.1030.8661.1.1.86NA
120.0603c7aA0.7283.920.1150.9591.5.1.11NA
130.0603k96A0.6814.300.1300.9351.1.1.94136
140.0603dojA0.5714.550.0830.8171.1.1.79NA
150.0601qmgA0.5674.950.0730.8541.1.1.86182
160.0602qytA0.7182.810.1860.8541.1.1.16921,49,52,128
170.0603c7cB0.7413.830.1150.9681.5.1.1124
180.0602ew2B0.6644.750.1790.9431.1.1.169NA
190.0602h78A0.5584.670.1300.8051.1.1.31124
200.0601bg6A0.7543.690.1070.9761.5.1.28NA
210.0601n1eA0.6744.360.1210.9391.1.1.8NA
220.0603i83B0.8142.610.2220.9351.1.1.169128
230.0603ckyC0.5524.550.0930.7851.1.1.29173
240.0601txgA0.6684.220.1050.9151.1.1.94NA
250.0601yj8A0.6524.470.0760.9191.1.1.8NA

(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
00.710.9691.180.981.004ol9A GO:0005737 GO:0005829 GO:0008677 GO:0015940 GO:0016491 GO:0050661 GO:0055114
10.370.8891.990.290.983g17G GO:0005737 GO:0008677 GO:0015940 GO:0016491 GO:0050661 GO:0055114
20.370.8082.770.230.943wfjF GO:0000166 GO:0005737 GO:0008677 GO:0015940 GO:0016491 GO:0050661 GO:0055114
30.370.8472.630.210.982ofpB GO:0005737 GO:0008677 GO:0015940 GO:0016491 GO:0033317 GO:0050661 GO:0055114
40.360.8512.780.221.003i83A GO:0005737 GO:0008677 GO:0015940 GO:0016491 GO:0050661 GO:0055114
50.350.8562.470.230.983ghyA GO:0008677 GO:0016491 GO:0050661 GO:0055114
60.350.6784.720.180.972ew2B GO:0005737 GO:0008677 GO:0015940 GO:0016491 GO:0050661 GO:0055114
70.350.8422.780.220.985ayvB GO:0005737 GO:0008677 GO:0015940 GO:0016491 GO:0050661 GO:0055114
80.330.8852.230.240.993hn2A GO:0005737 GO:0008677 GO:0015940 GO:0016491 GO:0050661 GO:0055114
90.300.8652.480.280.993hwrA GO:0000166 GO:0005737 GO:0008677 GO:0015940 GO:0016491 GO:0050661 GO:0055114
100.280.7913.050.180.963egoA GO:0005737 GO:0008677 GO:0015940 GO:0016491 GO:0050661 GO:0055114
110.280.7492.790.170.892qytA GO:0005737 GO:0008677 GO:0015940 GO:0016491 GO:0050661 GO:0055114
120.170.8142.610.220.943i83B GO:0005737 GO:0008677 GO:0015940 GO:0016491 GO:0050661 GO:0055114
130.110.6954.460.200.973wfiB GO:0000166 GO:0005737 GO:0008677 GO:0015940 GO:0016491 GO:0050661 GO:0055114
140.100.6814.300.130.943k96A GO:0004367 GO:0005737 GO:0005975 GO:0006072 GO:0006629 GO:0006650 GO:0008654 GO:0009331 GO:0016491 GO:0016616 GO:0036439 GO:0046167 GO:0046168 GO:0047952 GO:0051287 GO:0055114
150.070.5854.710.100.853ulkA GO:0000287 GO:0004455 GO:0005829 GO:0008652 GO:0009082 GO:0009097 GO:0009099 GO:0016491 GO:0050661 GO:0055114
160.060.3506.430.040.632dwcB GO:0000166 GO:0000287 GO:0003824 GO:0004644 GO:0005524 GO:0006164 GO:0006189 GO:0009152 GO:0016740 GO:0016742 GO:0043815 GO:0046872
170.060.3435.710.020.554x9mA GO:0016491 GO:0055114
180.060.2986.450.090.545hmsA GO:0001666 GO:0003824 GO:0004655 GO:0005615 GO:0005634 GO:0005829 GO:0006779 GO:0006782 GO:0006783 GO:0006979 GO:0007584 GO:0008152 GO:0008270 GO:0009635 GO:0009636 GO:0009725 GO:0010033 GO:0010035 GO:0010038 GO:0010039 GO:0010043 GO:0010044 GO:0010212 GO:0010266 GO:0010269 GO:0010288 GO:0014070 GO:0014823 GO:0016829 GO:0031667 GO:0032025 GO:0032496 GO:0032791 GO:0033014 GO:0033197 GO:0033273 GO:0042493 GO:0042802 GO:0043200 GO:0045471 GO:0046685 GO:0046686 GO:0046689 GO:0046872 GO:0051260 GO:0051384 GO:0051597 GO:0070062 GO:0070541 GO:0070542 GO:0071284 GO:0071353


Consensus prediction of GO terms
 
Molecular Function GO:0008677 GO:0050661
GO-Score 0.95 0.95
Biological Processes GO:0055114 GO:0033317
GO-Score 0.95 0.37
Cellular Component GO:0005829
GO-Score 0.71

(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.