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I-TASSER results for job id Rv2629

[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 3tr8A MN Rep, Mult 123,124,125,233
20.09 5 2ckjC FES Rep, Mult 340,341,343,361,362
30.07 4 2ckjD FES Rep, Mult 264,265,267,269,270,271,273
40.04 2 5b34A 4QL Rep, Mult 173,176,180
50.04 2 3n4qA MN Rep, Mult 125,126,201
60.02 1 1v97A CA Rep, Mult 199,204,205,207,209
70.02 1 3uomA CA Rep, Mult 235,239
80.02 1 1q9xC CA Rep, Mult 125,288
90.02 1 2rb1X 261 Rep, Mult 362,363
100.02 1 3e1yA ATP Rep, Mult 91,94
110.02 1 1rkuB MG Rep, Mult 200,348
120.02 1 3rj8A ZN Rep, Mult 60,64

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
10.0603b9jI0.1515.920.0560.2331.17.1.4,1.17.3.2NA
20.0602hc8A0.1354.990.0780.1843.6.3.-288,291
30.0603b9jJ0.2116.590.0550.3421.17.1.4,1.17.3.2124,202
40.0601nj1A0.3666.700.0370.6026.1.1.15NA
50.0601e1yA0.3056.910.0490.4972.4.1.1132
60.0601ej6A0.4056.950.0680.6822.7.7.50NA
70.0603b9jC0.3487.290.0330.6151.17.3.2,1.17.1.4244
80.0602wghB0.3566.910.0570.6121.17.4.1NA
90.0601vlbA0.3646.660.0570.6021.2.99.7332,357
100.0601ofdA0.3337.070.0400.5721.4.7.1NA
110.0603l2pA0.3736.810.0780.6206.5.1.1NA
120.0601z7eD0.3586.820.0530.6072.1.2.-,1.1.1.-289
130.0601fo4A0.3707.040.0520.6311.17.1.4NA
140.0601nj8D0.3736.720.0510.6106.1.1.15NA
150.0603ebgA0.3706.690.0620.6103.4.11.-NA
160.0601mhsA0.4117.010.0470.7013.6.3.6NA
170.0603eifA0.3627.110.0700.6343.4.21.110NA
180.0602ckjA0.3626.880.0540.5961.17.1.4,1.17.3.2NA
190.0603b8cA0.4006.530.0530.6603.6.3.6NA

(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
00.360.9301.610.160.974af1A GO:0005737 GO:0006412 GO:0006415 GO:0016149
10.240.7104.900.110.974d5nA GO:0000184 GO:0003723 GO:0003747 GO:0005634 GO:0005737 GO:0005829 GO:0006412 GO:0006415 GO:0006449 GO:0006479 GO:0008079 GO:0016149 GO:0043022 GO:0044822
20.130.5395.100.130.753e1yC GO:0000184 GO:0003723 GO:0003747 GO:0005634 GO:0005737 GO:0005829 GO:0006412 GO:0006415 GO:0006449 GO:0006479 GO:0008079 GO:0016149 GO:0043022 GO:0044822
30.110.3473.310.170.413e20H GO:0002184 GO:0005634 GO:0005737 GO:0005829 GO:0006412 GO:0006415 GO:0016149 GO:0018444
40.100.5324.320.110.684crnX GO:0003747 GO:0005737 GO:0005829 GO:0006353 GO:0006412 GO:0006415 GO:0010494 GO:0016149 GO:0018444
50.100.5322.920.150.603e20B GO:0002184 GO:0005634 GO:0005737 GO:0005829 GO:0006412 GO:0006415 GO:0016149 GO:0018444
60.080.6445.080.110.901dt9A GO:0000184 GO:0003723 GO:0003747 GO:0005634 GO:0005737 GO:0005829 GO:0006412 GO:0006415 GO:0006449 GO:0006479 GO:0008079 GO:0016149 GO:0043022 GO:0044822
70.070.3864.820.080.513wxmB GO:0004518 GO:0004519 GO:0005737 GO:0016787 GO:0046872 GO:0070481 GO:0070966 GO:0071025 GO:0090305
80.060.3994.540.060.523obwA GO:0004518 GO:0004519 GO:0005737 GO:0016787 GO:0046872 GO:0070481 GO:0070966 GO:0071025 GO:0090305
90.060.3855.940.110.553vmfB GO:0005737 GO:0006412 GO:0006415 GO:0016149
100.060.3734.740.040.493mcaB GO:0000294 GO:0004518 GO:0004519 GO:0005634 GO:0005737 GO:0005829 GO:0007049 GO:0007067 GO:0016787 GO:0032790 GO:0046872 GO:0051301 GO:0051321 GO:0070317 GO:0070481 GO:0070966 GO:0071025 GO:0090305
110.060.3594.580.080.472qi2A GO:0004518 GO:0004519 GO:0005737 GO:0016787 GO:0046872 GO:0070481 GO:0070966 GO:0071025 GO:0090305
120.060.2906.900.040.491ks8A GO:0000272 GO:0003824 GO:0004553 GO:0005975 GO:0008152 GO:0008810 GO:0016787 GO:0016798 GO:0030245 GO:0046872
130.060.2973.100.200.343ir9A GO:0005737 GO:0006412 GO:0006415 GO:0016149
140.060.2437.150.030.423kowB GO:0003824 GO:0008152 GO:0016853 GO:0031419 GO:0046872 GO:0046983 GO:0047831
150.060.2397.280.020.411hm8A GO:0000287 GO:0000902 GO:0003824 GO:0003977 GO:0005737 GO:0006048 GO:0008152 GO:0008360 GO:0009058 GO:0009103 GO:0009245 GO:0009252 GO:0016740 GO:0016746 GO:0016779 GO:0019134 GO:0046872 GO:0071555
160.060.2027.200.030.364knsA GO:0005507 GO:0006807 GO:0046872 GO:0050421 GO:0055114
170.060.2205.860.080.334ohqB GO:0003824 GO:0004807 GO:0005739 GO:0005829 GO:0006094 GO:0006096 GO:0006642 GO:0008152 GO:0009507 GO:0009536 GO:0009570 GO:0009579 GO:0009658 GO:0009941 GO:0016853 GO:0019253 GO:0019563 GO:0032504 GO:0046166 GO:0048046 GO:0080022
180.060.2086.730.050.343t7vA GO:0003824 GO:0008652 GO:0016765 GO:0016853 GO:0016866 GO:0046872 GO:0051188 GO:0051536 GO:0051539 GO:0071524


Consensus prediction of GO terms
 
Molecular Function GO:0016149 GO:0044822 GO:0043022
GO-Score 0.66 0.34 0.34
Biological Processes GO:0006449 GO:0000184 GO:0006479
GO-Score 0.34 0.34 0.34
Cellular Component GO:0005829 GO:0005634 GO:0043234
GO-Score 0.47 0.41 0.40

(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.