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I-TASSER results for job id Rv3779

[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
10.06 2 3c46A 2HP Rep, Mult 301,307,308,309
20.03 1 3gxqB NUC Rep, Mult 577,582
30.03 1 5ezmA MPG Rep, Mult 104,243,246,521
40.03 1 1lphD IPH Rep, Mult 173,177
50.03 1 2xgfC CO3 Rep, Mult 599,600,601
60.03 1 3ecqA CA Rep, Mult 551,553,616
70.03 1 1sqpE PLX Rep, Mult 617,620
80.03 1 3kziT PL9 Rep, Mult 200,203
90.03 1 3lw51 CLA Rep, Mult 135,136
100.03 1 2y5eA CA Rep, Mult 206,210,270
110.03 1 5ezmA MPG Rep, Mult 117,121,527
120.03 1 1frfL SF4 Rep, Mult 384,577
130.03 1 2xdgA MG Rep, Mult 531,560
140.03 1 3u24A ZN Rep, Mult 363,445
150.03 1 3bz1F PL9 Rep, Mult 456,459

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
10.0601b0pA0.3087.890.0250.4851.2.7.1NA
20.0603czkA0.3037.230.0580.4523.2.1.48NA
30.0603c46B0.2737.770.0400.4252.7.7.6NA
40.0602qf7A0.3248.140.0360.5316.4.1.1NA
50.0601kblA0.3227.510.0420.4912.7.9.1NA
60.0602azdB0.3117.950.0660.4972.4.1.1NA
70.0603bg3A0.3157.930.0460.5046.4.1.1NA
80.0601kc7A0.3217.420.0390.4852.7.9.1347
90.0603btaA0.3027.850.0440.4763.4.24.69NA
100.0602q1fA0.3087.920.0670.4854.2.2.21NA
110.0603hmjA0.3087.930.0470.4942.3.1.86NA
120.0602qllA0.3087.990.0520.4952.4.1.1NA
130.0601yq2A0.3108.400.0470.5163.2.1.23NA
140.0601e1yA0.2898.050.0370.4672.4.1.1258
150.0601hn0A0.3177.640.0410.4914.2.2.20NA
160.0601bf2A0.3238.220.0430.5273.2.1.68NA
170.0603gpbA0.3137.780.0490.4912.4.1.1NA
180.0602w00B0.3277.460.0240.4953.1.21.3392
190.0602vr5A0.3177.930.0470.5033.2.1.-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
00.220.7491.950.130.775f15A GO:0016020 GO:0016021 GO:0016740
10.140.5874.890.100.723wakA GO:0004576 GO:0006486 GO:0016020 GO:0016021 GO:0016740 GO:0046872
20.120.5594.750.100.683wajA GO:0004576 GO:0006486 GO:0016020 GO:0016021 GO:0016740 GO:0046872
30.070.5325.600.100.683rceA GO:0000287 GO:0004576 GO:0005886 GO:0006486 GO:0016020 GO:0016021 GO:0016740 GO:0016757 GO:0018279 GO:0046872
40.060.2847.760.060.445azaA GO:0004576 GO:0005215 GO:0005363 GO:0006486 GO:0006810 GO:0006974 GO:0008643 GO:0015768 GO:0016020 GO:0016021 GO:0016740 GO:0030288 GO:0034289 GO:0042597 GO:0042956 GO:0043190 GO:0055052 GO:0060326 GO:1901982 GO:1990060
50.060.2646.770.030.384gklA GO:0003824 GO:0005975
60.060.2507.660.030.381lshA GO:0005319 GO:0006869 GO:0045735
70.060.2588.290.040.423waiA GO:0004576 GO:0005215 GO:0005363 GO:0006486 GO:0006810 GO:0006974 GO:0008643 GO:0015768 GO:0016020 GO:0016021 GO:0016740 GO:0030288 GO:0034289 GO:0042597 GO:0042956 GO:0043190 GO:0046872 GO:0055052 GO:0060326 GO:1901982 GO:1990060
80.060.2327.530.050.363vu1B GO:0004576 GO:0006486 GO:0016020 GO:0016021 GO:0046872
90.060.2356.780.040.343wovA GO:0004576 GO:0006486 GO:0016020 GO:0016021 GO:0016740 GO:0046872
100.060.2036.090.060.282lgzA GO:0004576 GO:0004579 GO:0005783 GO:0005789 GO:0006486 GO:0006487 GO:0008250 GO:0016020 GO:0016021 GO:0016740 GO:0016757 GO:0018279 GO:0043687
110.060.2077.610.030.322amxA GO:0009168 GO:0019239
120.060.1847.060.040.274j6rG GO:0005198 GO:0016020 GO:0016021 GO:0016032 GO:0019012 GO:0019031 GO:0019062 GO:0039663 GO:0044174 GO:0044175 GO:0046718 GO:0055036
130.060.1817.080.060.274v2pB GO:0003824 GO:0004315 GO:0006633 GO:0008152 GO:0016740
140.060.1827.070.030.274xmpG GO:0005198 GO:0016020 GO:0016021 GO:0016032 GO:0019012 GO:0019031 GO:0019062 GO:0020002 GO:0033644 GO:0039663 GO:0044174 GO:0044175 GO:0046718 GO:0055036
150.060.1416.390.050.203oekA GO:0004872 GO:0004970 GO:0004972 GO:0005216 GO:0005234 GO:0005261 GO:0005886 GO:0006810 GO:0006811 GO:0008328 GO:0016020 GO:0016021 GO:0016595 GO:0017146 GO:0022843 GO:0030054 GO:0034220 GO:0034765 GO:0035235 GO:0035249 GO:0042165 GO:0045202 GO:0045211 GO:0098655
160.060.1565.880.020.213aagA GO:0004576 GO:0005886 GO:0006486 GO:0006487 GO:0016020 GO:0016021 GO:0016740 GO:0016757 GO:0046872
170.060.1505.890.060.203c8uA GO:0008865 GO:0016301 GO:0016310 GO:0016740 GO:0046835
180.060.1625.940.030.224dguA GO:0046872


Consensus prediction of GO terms
 
Molecular Function GO:0043169 GO:0004576
GO-Score 0.57 0.33
Biological Processes GO:0006486
GO-Score 0.33
Cellular Component GO:0016021
GO-Score 0.48

(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.