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I-TASSER results for job id Rv3813c

[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
10.79 123 4rn3A MG Rep, Mult 12,14,224,228
20.40 54 1rltC AF3 Rep, Mult 12,13,14,46,47,201,227
30.07 16 1u2tA SUP Rep, Mult 12,13,14,46,47,70,156,187,190,191,193,201,227
40.02 8 3zw7B 2M8 Rep, Mult 14,47,48,56,123,153,158,186,187,188,192,194
50.01 2 1nf2C SO4 Rep, Mult 27,30,34,269
60.01 3 2amyA GLY Rep, Mult 232,233,234,236,238
70.01 3 3ztyB GD Rep, Mult 20,224,225
80.00 1 1l6rB CA Rep, Mult 48,49,52,111
90.00 1 1wr80 III Rep, Mult 22,23,24,26,33,54,58,59,79,81
100.00 1 1kytA CA Rep, Mult 47,48,188,189,190,193
110.00 1 1l6r0 III Rep, Mult 181,197,198,203,210,229,233,247,250,251
120.00 1 1kytB CA Rep, Mult 22,189

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
10.3301l6rA0.7042.760.1830.8213.1.3.1815,202,227,230
20.3171rltC0.8492.340.1810.9523.1.3.23202,243
30.2932q4rA0.5844.070.1710.7665.4.2.847,186,224
40.2811wr8B0.7022.920.1790.8213.1.3.1815,47,227,252
50.2621f5sA0.4992.860.2370.5643.1.3.312,14,47,228
60.2582r8zP0.4891.880.2500.5273.1.3.4514,17,19,244,252,255
70.2111wzcB0.6993.190.1230.8323.1.3.70184
80.2031s2oA0.6183.880.1590.8023.1.3.2447,227
90.1143f9rA0.6533.440.1760.7805.4.2.813,15
100.0672gmwB0.4812.650.1660.5493.1.3.-NA
110.0602x4dA0.5654.340.1190.7473.6.1.1224,234
120.0603ewiB0.4731.830.1730.5092.7.7.4315,244
130.0601l8oB0.4813.210.1260.5753.1.3.347,243
140.0602feaA0.4623.370.1400.5573.1.3.-15,47,224,228
150.0602azdB0.4635.190.0650.6742.4.1.1NA
160.0602hszA0.4532.570.1700.5163.1.3.1815
170.0603b8cB0.4813.320.1600.5603.6.3.6202
180.0602vkqA0.4793.700.1030.6013.1.3.514,224
190.0601cjyA0.4585.020.0610.6673.1.1.4,3.1.1.515
200.0602iyeA0.4542.200.1970.5023.6.1.10224,240,243,251,259
210.0602hjhB0.4554.810.0860.6563.5.1.-NA
220.0603b8cA0.4813.320.1600.5603.6.3.612
230.0601xviB0.6213.680.1530.7733.1.3.709,15,17,70,224,226,230
240.0601ygpA0.4565.310.0520.6742.4.1.1NA
250.0601eg7A0.4585.660.0750.7476.3.4.3NA
260.0602d1fA0.4525.200.0810.6704.2.3.1NA
270.0601k1eK0.4921.810.1880.5273.1.3.4514,17,19,244,253,255
280.0601l8lA0.4853.180.1260.5753.1.3.3NA
290.0602fueA0.6253.440.1380.7665.4.2.815,47,198

(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
00.620.8552.100.240.933pgvA GO:0016787 GO:0046872
10.600.8442.420.250.942rarA GO:0005737 GO:0016311 GO:0016787 GO:0016791 GO:0044283 GO:0046872
20.600.9600.780.260.971rkqA GO:0000287 GO:0005829 GO:0016311 GO:0016787 GO:0016791 GO:0044283 GO:0046872 GO:0050308
30.600.8652.080.200.953l7yA GO:0016787 GO:0046872
40.590.8652.350.230.972b30A GO:0016787 GO:0046872
50.520.6993.190.120.831wzcB GO:0005737 GO:0016311 GO:0016787 GO:0046872 GO:0050531 GO:0051479
60.520.6133.660.140.772i54A GO:0004615 GO:0005737 GO:0009298 GO:0016853 GO:0046872
70.500.8642.300.270.951nrwA GO:0005737 GO:0016311 GO:0016787 GO:0016791 GO:0044283 GO:0046872
80.490.7943.110.150.933fzqA GO:0016787
90.480.6024.750.160.813gygA
100.470.8472.570.280.953dnpA GO:0005737 GO:0016311 GO:0016787 GO:0016791 GO:0044283
110.470.7723.440.220.951nf2A GO:0005737 GO:0016311 GO:0016787 GO:0016791 GO:0044283 GO:0046872
120.470.7982.970.260.963mpoB GO:0016787
130.470.8901.990.200.974zevA GO:0005737 GO:0010323 GO:0016311 GO:0016787 GO:0044283 GO:0046872 GO:0050308
140.450.8592.290.260.964dwoA GO:0005737 GO:0016311 GO:0016787 GO:0016791 GO:0044283 GO:0046872
150.420.4891.890.250.532r8xH GO:0009103 GO:0016311 GO:0016787 GO:0019143 GO:0046872
160.390.4801.920.200.523e81A GO:0005829 GO:0008781 GO:0016311 GO:0016740 GO:0016779 GO:0016787 GO:0019143 GO:0046872
170.380.7533.600.260.932qyhB GO:0016787
180.330.7042.720.190.821kytA GO:0000287 GO:0005975 GO:0008967 GO:0016311 GO:0016787 GO:0046872
190.320.7003.090.140.832b1qA GO:0000287 GO:0005986 GO:0016311 GO:0046872 GO:0050307
200.320.7573.460.200.953daoB GO:0016787
210.310.7183.860.200.952hf2B GO:0000287 GO:0005737 GO:0016311 GO:0016787 GO:0044283 GO:0046872 GO:0050308
220.300.4891.890.260.534hgnA GO:0005829 GO:0008781 GO:0016311 GO:0016787 GO:0019143 GO:0046872
230.280.4871.870.200.523mmzD GO:0016740 GO:0046872
240.270.4871.930.200.532p9jB GO:0005829 GO:0008781 GO:0016311 GO:0016787 GO:0019143 GO:0046872
250.230.4992.860.240.561f5sA GO:0000287 GO:0004647 GO:0005737 GO:0006564 GO:0008152 GO:0008652 GO:0016311 GO:0016787 GO:0016791 GO:0046872
260.220.4901.840.240.533ij5A GO:0005829 GO:0008781 GO:0009103 GO:0016311 GO:0016787 GO:0019143 GO:0046872
270.200.7022.920.180.821wr8B GO:0000287 GO:0005975 GO:0008967 GO:0016311 GO:0016787 GO:0046872
280.190.8262.700.240.943r4cA GO:0005737 GO:0016311 GO:0016787 GO:0016791 GO:0044283 GO:0046872
290.070.4941.730.240.533n1uA GO:0016311 GO:0016787 GO:0019143 GO:0046872
300.070.4891.870.240.533mn1A GO:0016311 GO:0019143 GO:0046872
310.070.4871.920.240.533n07A GO:0005829 GO:0008781 GO:0016311 GO:0019143 GO:0046872
320.070.5604.120.110.731vjrA GO:0016311 GO:0016791 GO:0046872
330.070.5443.670.180.673gygB
340.070.5684.350.170.743gygD


Consensus prediction of GO terms
 
Molecular Function GO:0000287 GO:0050308
GO-Score 0.60 0.60
Biological Processes GO:0044283 GO:0016311
GO-Score 0.84 0.84
Cellular Component GO:0005829
GO-Score 0.60

(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.