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I-TASSER results for job id Rv3254

[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
10.58 166 2qa1A FAD Rep, Mult 3,4,6,7,8,26,27,28,29,45,110,133,134,135,174,175,176,180,202,293,314,315,322,325,326,327,328,329,331
20.00 1 5kxjA ASP Rep, Mult 8,314,315,327,328,331
30.00 1 2oa1B ADN Rep, Mult 4,5,28,132,133,134,174,175,180

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
10.2711dodA0.6614.230.0940.8011.14.13.23,28,176,296,315
20.1741ng4B0.5374.260.1090.6581.4.3.194,27,40
30.0881c0kA0.5074.330.1100.6231.4.3.34,298,319
40.0672uzzB0.5404.230.0700.6601.5.3.-45
50.0671aa8B0.5034.290.1130.6171.4.3.34,40,201,248
60.0671vrqB0.5564.410.1090.6821.5.3.1NA
70.0672du8A0.5024.320.1310.6151.4.3.3NA
80.0671x31B0.5564.380.1090.6821.5.3.1244
90.0661c0iA0.5084.310.1100.6231.4.3.3NA
100.0603cirM0.5064.600.1010.6321.3.99.1263
110.0601zovA0.5474.130.1010.6641.5.3.145
120.0601ng3A0.5364.220.1120.6561.4.3.19,1.5.3.-NA
130.0602wdqA0.5475.270.1100.7171.3.99.14,8,176
140.0602z5xA0.5495.120.0870.7141.4.3.4NA
150.0603cp8A0.5774.660.0820.7251.-.-.-NA
160.0602dkiA0.6744.060.1200.8141.14.13.23NA
170.0601nekA0.5425.260.1100.7061.3.99.1,NA
180.0601knpA0.5285.370.1150.6881.4.3.16NA
190.0601d7lA0.6594.300.0990.8091.14.13.2NA
200.0602jb2A0.5254.540.1290.6601.4.3.24,294,319
210.0601o5wC0.5445.280.0900.7171.4.3.44
220.0602gmhA0.6714.050.1240.8051.5.5.14,8,40,112,176
230.0601fohC0.6784.500.1280.8421.14.13.7NA
240.0601yq3A0.5505.380.0850.7321.3.5.1NA
250.0603cirA0.5265.140.0990.6821.3.99.1308
260.0602yr4A0.5404.660.0800.6931.13.12.94
270.0601y56B0.5533.780.1030.6541.5.99.8NA
280.0601f8rA0.5234.620.1300.6621.4.3.2NA

(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
00.310.7093.090.110.795bukA GO:0016491 GO:0055114
10.310.7533.390.120.853i3lA GO:0000166 GO:0016491 GO:0055114
20.310.7942.940.160.873e1tA
30.290.6993.340.120.815hy5A GO:0000166 GO:0016491 GO:0055114
40.280.6993.680.090.822pyxA GO:0000166 GO:0016491 GO:0055114
50.280.6754.290.100.824z2rA GO:0004497 GO:0016491 GO:0055114 GO:0071949
60.280.7152.960.110.795dbjC GO:0016491 GO:0016787 GO:0047651 GO:0055114
70.250.7013.050.120.783nixA GO:0000166 GO:0016491 GO:0055114 GO:0071949
80.250.6193.780.140.744a6nA GO:0000166 GO:0016491 GO:0055114 GO:0071949
90.250.6863.740.120.812e4gA GO:0000166 GO:0016491 GO:0055114
100.250.6664.390.130.812qa1A GO:0000166 GO:0016491 GO:0055114 GO:0071949
110.240.6423.610.130.752x3nA GO:0000166 GO:0004497 GO:0016491 GO:0044550 GO:0055114 GO:0071949
120.230.6443.890.140.763allB GO:0000166 GO:0016491 GO:0055114 GO:0071949
130.230.6963.320.120.802wetB GO:0000166 GO:0016491 GO:0055114
140.220.6893.710.130.812apgA GO:0000166 GO:0016491 GO:0017000 GO:0055114
150.220.6753.770.110.793oz2A GO:0005886 GO:0006629 GO:0006650 GO:0008654 GO:0016020 GO:0016491 GO:0016628 GO:0045550 GO:0046467 GO:0050660 GO:0050661 GO:0051287 GO:0055114 GO:0071949
160.190.6284.120.110.763ihmA GO:0004497 GO:0016491 GO:0055114
170.100.6574.690.120.814k2xB GO:0000166 GO:0016491 GO:0055114 GO:0071949
180.070.6324.280.130.764icyA GO:0000166 GO:0016491 GO:0055114 GO:0071949
190.070.6334.300.100.774cy8A GO:0004497 GO:0016491 GO:0055114 GO:0071949


Consensus prediction of GO terms
 
Molecular Function GO:0016491 GO:0000166
GO-Score 0.76 0.65
Biological Processes GO:0055114
GO-Score 0.76
Cellular Component
GO-Score

(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.