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I-TASSER results for job id Rv3661

[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
10.70 111 4knvA MG Rep, Mult 31,33,204
20.28 42 1f5sA PO4 Rep, Mult 31,32,33,137,138,181,207
30.00 1 1f5sB PO4 Rep, Mult 228,234
40.00 1 1j97B PO4 Rep, Mult 145,148,149
50.00 1 1rku0 III Rep, Mult 127,128,132,133,134,141,145,155,156,157,158,159,160,172,174,175,183,184,195
60.00 1 2voyK III Rep, Mult 177,181,184,185,192
70.00 1 1l7pA SEP Rep, Mult 31,32,33,40,69,73,79,86,137,138,181,207
80.00 1 3ar2A NA Rep, Mult 212,214,215,236
90.00 1 1rkvB MG Rep, Mult 204,222
100.00 1 1l8l0 III Rep, Mult 96,99,104,142,160,161,162,163,164,165,167,169,173

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
10.4191lvhA0.5164.110.0990.6795.4.2.631,137,181
20.3861f5sA0.6013.140.1990.7183.1.3.331,33,181,208
30.3251l8lA0.6232.780.1360.7183.1.3.3137
40.2111l8oB0.6032.960.1330.7073.1.3.333,222
50.2091judA0.4954.430.0920.6623.8.1.231,35,137,203,208
60.1922w11A0.4744.450.0740.6203.8.1.231,35,137,203,208
70.1542r8zP0.4722.920.1370.5503.1.3.4533,238
80.1452feaA0.5573.410.1110.6863.1.3.-204,208
90.1391qh9A0.4984.540.0920.6693.8.1.2152
100.0782vkqA0.6413.270.1050.7803.1.3.533,138,204
110.0662gmwB0.4573.260.1610.5443.1.3.-NA
120.0601cqzB0.4994.610.1230.6723.3.2.10,3.3.2.3NA
130.0601rdfA0.5194.180.1120.6833.11.1.131
140.0601k1eK0.4783.380.1890.5713.1.3.4533,209,238
150.0602hszA0.5264.440.1200.6973.1.3.1832
160.0603b8cA0.5204.800.0920.7283.6.3.631
170.0602no4B0.4974.550.0940.6653.8.1.231,35,137,203,208
180.0602jc9A0.4824.740.0920.6723.1.3.589
190.0602qltA0.5144.610.1060.7003.1.3.-NA
200.0601q17C0.4945.020.0720.7183.5.1.-NA
210.0602hi0A0.5384.070.1610.6933.1.3.18NA
220.0602hdoA0.4993.850.0820.6313.1.3.18NA
230.0602nyvA0.5254.120.1410.6723.1.3.1833,137,208
240.0603glrA0.5115.110.0830.7533.5.1.-NA
250.0602b0cA0.4794.110.1340.6243.1.3.-31,137
260.0601zd3A0.5104.470.0930.6793.3.2.10259
270.0602g80A0.5003.680.1220.6313.1.3.77139,204
280.0601ynsA0.5223.650.1350.6553.1.3.77137,159
290.0601qq5A0.5034.640.0860.6903.8.1.2148,203
300.0603b8cB0.5204.790.0920.7283.6.3.6122

(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
00.460.6232.780.140.721l8lA GO:0000287 GO:0004647 GO:0005509 GO:0005737 GO:0005829 GO:0006563 GO:0006564 GO:0008152 GO:0008652 GO:0009612 GO:0016311 GO:0016787 GO:0016791 GO:0031667 GO:0033574 GO:0042803 GO:0043005 GO:0046872
10.460.6013.140.200.721f5sA GO:0000287 GO:0004647 GO:0005737 GO:0006564 GO:0008152 GO:0008652 GO:0016311 GO:0016787 GO:0016791 GO:0046872
20.450.6032.760.170.703kd3A GO:0004647 GO:0006564 GO:0008152 GO:0016311 GO:0016787 GO:0016791 GO:0046872
30.420.6222.660.140.723m1yC GO:0004647 GO:0006564 GO:0008152 GO:0016311 GO:0016791 GO:0046872
40.410.5313.960.100.682hcfA GO:0016787 GO:0046872
50.380.7231.540.280.763fvvA GO:0008152 GO:0016311 GO:0016791
60.360.6032.970.150.711rkuA GO:0000287 GO:0004413 GO:0004647 GO:0006564 GO:0008652 GO:0009088 GO:0016311 GO:0016787 GO:0043899 GO:0046654 GO:0046820 GO:0046872
70.340.4573.290.140.542rarA GO:0005737 GO:0016311 GO:0016787 GO:0016791 GO:0044283 GO:0046872
80.290.4473.480.130.543fzqA GO:0016787
90.290.4742.880.130.552r8xH GO:0009103 GO:0016311 GO:0016787 GO:0019143 GO:0046872
100.260.4434.010.180.551nf2A GO:0005737 GO:0016311 GO:0016787 GO:0016791 GO:0044283 GO:0046872
110.260.4954.430.090.661judA GO:0008152 GO:0016787 GO:0018784 GO:0019120
120.250.4712.950.160.553e81A GO:0005829 GO:0008781 GO:0016311 GO:0016740 GO:0016779 GO:0016787 GO:0019143 GO:0046872
130.230.6432.660.140.744ezeA GO:0004647 GO:0006564 GO:0008152 GO:0016311 GO:0016787 GO:0016791
140.230.6233.260.140.753n28A GO:0000287 GO:0004647 GO:0005737 GO:0006545 GO:0006564 GO:0008152 GO:0008652 GO:0016311 GO:0016787 GO:0016791 GO:0046872
150.210.4643.380.170.552qyhB GO:0016787
160.170.6303.310.190.775it0A GO:0000287 GO:0004647 GO:0006564 GO:0008152 GO:0008652 GO:0016311 GO:0016597 GO:0016787 GO:0016791 GO:0046872
170.160.4904.500.140.664eekA GO:0008152 GO:0016787 GO:0046872
180.150.5284.110.140.682nyvA GO:0005975 GO:0008152 GO:0008967 GO:0016311 GO:0016787 GO:0046295 GO:0046872
190.140.5654.010.100.722om6A GO:0008152 GO:0016787
200.140.5553.400.180.694ap9A GO:0004647 GO:0006564 GO:0008152 GO:0016311 GO:0016791
210.130.4603.470.150.553dnpA GO:0005737 GO:0016311 GO:0016787 GO:0016791 GO:0044283
220.100.4903.510.150.601j8dA GO:0005829 GO:0008781 GO:0009103 GO:0016311 GO:0016787 GO:0019143 GO:0046872
230.090.5284.300.120.692hszA GO:0005975 GO:0008152 GO:0008967 GO:0016311 GO:0016787 GO:0046295 GO:0046872
240.070.4974.550.090.672no4B GO:0008152 GO:0016787 GO:0018784 GO:0019120


Consensus prediction of GO terms
 
Molecular Function GO:0004647 GO:0000287 GO:0005509 GO:0042803
GO-Score 0.91 0.71 0.46 0.46
Biological Processes GO:0016311 GO:0006564 GO:0033574 GO:0031667 GO:0009612
GO-Score 0.91 0.91 0.46 0.46 0.46
Cellular Component GO:0005829 GO:0043005
GO-Score 0.46 0.46

(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.