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I-TASSER results for job id Rv0021c

[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
10.87 73 2uv8G FMN Rep, Mult 20,21,22,23,24,68,70,95,116,137,141,142,175,176,197,198,201,287
20.04 4 2z6jB TUI Rep, Mult 23,70,72,96,97,116,118,122,137,143,144
30.03 3 4qitA NIE Rep, Mult 70,143,144,288
40.02 2 2z6iA CA Rep, Mult 159,162,168
50.01 2 4iqlA NDP Rep, Mult 24,25,26,27,28,29,47,48,52,55,56,207,277
60.01 1 1b3oA SAE Rep, Mult 118,119,137,154,175,197
70.01 1 3bw3A NIE Rep, Mult 23,24,47,265,272,287
80.01 1 2z6iA CA Rep, Mult 137,144
90.01 1 4iqlA NDP Rep, Mult 24,46,47,48,49,74,75,76,269,270,273

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
10.2412czfA0.4853.350.1430.5844.1.1.2323
20.2111xi3B0.5282.560.1560.5932.5.1.3175
30.2031xi3A0.5302.650.1760.5992.5.1.3NA
40.1642c0aB0.5193.230.1120.6124.1.2.14,4.1.3.1697,176
50.1202v81A0.5352.790.1680.6124.1.2.21NA
60.1051mxsA0.5183.400.0970.6214.1.2.14NA
70.1041vlwB0.5262.970.1410.6094.1.3.16NA
80.1031v5xA0.4903.240.1430.5815.3.1.24NA
90.0992yw3E0.5033.150.1240.5934.1.2.14NA
100.0971nsjA0.4943.300.1310.5875.3.1.24NA
110.0941wbhB0.5193.230.1120.6124.1.3.16,4.1.2.14NA
120.0731g69B0.5353.070.1500.6242.5.1.3NA
130.0721xbzB0.5073.620.1180.6274.1.1.85NA
140.0701w0mA0.5293.030.2030.6065.3.1.1143
150.0672fliC0.5073.400.1290.6185.1.3.1NA
160.0671hg3A0.5292.670.1460.5935.3.1.1142
170.0673f4wA0.5033.400.1530.6034.1.2.-20,175,203
180.0672cz5A0.4873.420.1430.5874.1.1.23NA
190.0672h6rB0.5002.920.1620.5715.3.1.1NA
200.0602uv8G0.8532.600.1580.9602.3.1.86NA
210.0601llwA0.6093.450.1400.7171.4.7.1NA
220.0602c6qG0.6653.670.1460.8041.7.1.7175
230.0602cu0A0.6763.290.1530.7861.1.1.205175,177
240.0602z6iB0.8791.410.3360.9161.3.1.944,141,143,151,175,177,197,288,290
250.0602rduA0.6023.000.1660.6891.1.3.15NA
260.0601vrdA0.6663.200.2100.7671.1.1.20523,175
270.0601kbiA0.6013.260.1530.7081.1.2.3NA
280.0602vdcA0.6083.480.1540.7171.4.1.13NA
290.0601nvmA0.5734.150.0960.7364.1.3.38NA
300.0601eepB0.6543.350.1710.7581.1.1.20595,175,197
310.0603bw4A0.8392.580.2900.9191.7.3.120,22,137,141,143,174,177,191,197
320.0601p4cA0.5693.330.1620.6711.1.99.31NA
330.0602qf7B0.5834.640.0900.7796.4.1.1NA
340.0601ofdA0.6073.470.1450.7171.4.7.1NA
350.0601zfjA0.6633.430.1710.7731.1.1.205NA
360.0601jcnB0.6422.430.2180.7111.1.1.20522,175,177
370.0602gjlA0.9101.490.2480.9531.13.12.16143,197
380.0601nf7A0.6863.270.2180.7951.1.1.20588

(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
00.490.9061.500.310.953bo9A GO:0003824 GO:0004318 GO:0016491 GO:0018580 GO:0055114
10.450.9121.190.300.944iqlA GO:0000166 GO:0003824 GO:0018580 GO:0055114
20.440.9051.410.330.942z6iB GO:0000166 GO:0003824 GO:0004318 GO:0016491 GO:0018580 GO:0051213 GO:0055114
30.430.8392.560.290.923bw2A GO:0000166 GO:0003824 GO:0018580 GO:0051213 GO:0055114
40.390.8262.490.310.914q4kA GO:0000166 GO:0003824 GO:0018580 GO:0055114
50.380.9101.490.250.952gjlA GO:0003824 GO:0004497 GO:0016491 GO:0018580 GO:0055114
60.320.6873.240.210.801jr1B GO:0000166 GO:0003824 GO:0003938 GO:0005634 GO:0005737 GO:0006164 GO:0006177 GO:0016491 GO:0046872 GO:0055114
70.280.6853.510.170.801zfjA GO:0000166 GO:0003824 GO:0003938 GO:0006164 GO:0006177 GO:0016491 GO:0046872 GO:0055114
80.260.6833.690.190.814myxG GO:0000166 GO:0003824 GO:0003938 GO:0006164 GO:0006177 GO:0016491 GO:0046872 GO:0055114
90.250.5172.980.130.602wjzE GO:0000105 GO:0000107 GO:0003824 GO:0005622 GO:0005737 GO:0008152 GO:0008652 GO:0016829
100.240.6873.520.180.811me7A GO:0000166 GO:0003824 GO:0003938 GO:0005737 GO:0006164 GO:0006177 GO:0016491 GO:0046872 GO:0055114
110.220.6813.270.180.795ahmA GO:0000166 GO:0003824 GO:0003938 GO:0005524 GO:0006164 GO:0006177 GO:0016491 GO:0046872 GO:0055114
120.200.6663.200.210.771vrdA GO:0000166 GO:0003824 GO:0003938 GO:0006164 GO:0006177 GO:0016491 GO:0046872 GO:0055114
130.200.6763.480.150.804qj1D GO:0003824 GO:0003938 GO:0005737 GO:0006164 GO:0006177 GO:0016491 GO:0046872 GO:0055114
140.110.7033.750.180.844af0A GO:0000166 GO:0003824 GO:0003938 GO:0005737 GO:0006164 GO:0006177 GO:0016491 GO:0046872 GO:0055114
150.110.5133.760.140.633w9zA GO:0000049 GO:0002943 GO:0003723 GO:0003824 GO:0005829 GO:0008033 GO:0010181 GO:0016491 GO:0017150 GO:0050660 GO:0055114
160.110.6843.670.160.814fxsA GO:0000166 GO:0003824 GO:0003938 GO:0006164 GO:0006177 GO:0009152 GO:0016491 GO:0046872 GO:0055114
170.110.6823.410.170.804fo4A GO:0000166 GO:0003824 GO:0003938 GO:0006164 GO:0006177 GO:0009152 GO:0016491 GO:0046872 GO:0055114
180.110.6843.630.190.813tsbB GO:0000166 GO:0003824 GO:0003938 GO:0006164 GO:0006177 GO:0016491 GO:0046872 GO:0055114
190.100.6893.300.160.804zqrC GO:0000166 GO:0003824 GO:0003938 GO:0005618 GO:0005886 GO:0006164 GO:0006177 GO:0006204 GO:0016491 GO:0040007 GO:0046872 GO:0055114 GO:0097293
200.100.6993.240.180.814z0gB GO:0000166 GO:0003824 GO:0003938 GO:0005737 GO:0005829 GO:0006164 GO:0006177 GO:0016491 GO:0046872 GO:0055114
210.100.6763.290.150.792cu0A GO:0000166 GO:0003824 GO:0003938 GO:0006164 GO:0006177 GO:0016491 GO:0046872 GO:0055114
220.100.6863.690.180.813tsbA GO:0000166 GO:0003824 GO:0003938 GO:0006164 GO:0006177 GO:0016491 GO:0046872 GO:0055114
230.070.5163.100.170.601h5yB GO:0000105 GO:0000107 GO:0003824 GO:0005622 GO:0005737 GO:0008152 GO:0008652 GO:0016829
240.070.5013.350.170.604x2rA GO:0000105 GO:0000162 GO:0003824 GO:0003949 GO:0004640 GO:0005737 GO:0008152 GO:0008652 GO:0016853


Consensus prediction of GO terms
 
Molecular Function GO:0018580 GO:0000166 GO:0004318 GO:0051213
GO-Score 0.95 0.89 0.71 0.68
Biological Processes GO:0055114
GO-Score 0.95
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.