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I-TASSER results for job id Rv0996

[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
10.10 5 2bo6B MN Rep, Mult 328,329
20.08 4 4j8vH RU7 Rep, Mult 233,234
30.06 3 2h7hB NUC Rep, Mult 223,224,227,228,230,231,234,235
40.05 2 2voyK III Rep, Mult 233,237,240,241,248
50.02 1 2wsc4 CLA Rep, Mult 287,290,332
60.02 1 4u5tA 3CG Rep, Mult 234,241
70.02 1 3n7bA CA Rep, Mult 219,220
80.02 1 1q0kE THJ Rep, Mult 236,239
90.02 1 2wse4 CLA Rep, Mult 290,332
100.02 1 1vf5S III Rep, Mult 244,245
110.02 1 1q9xC CA Rep, Mult 100,331
120.02 1 3ar4A PTY Rep, Mult 13,20,24
130.02 1 1vdfB CL Rep, Mult 277,280
140.02 1 2eauA PTY Rep, Mult 38,42,46
150.02 1 3atsA MG Rep, Mult 156,328,330

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
10.0602iy5B0.2997.370.0290.5336.1.1.2029
20.0603b8eA0.2926.780.0370.4893.6.3.9NA
30.0603ixzA0.3016.190.0310.4643.6.3.10NA
40.0601llwA0.2986.750.0170.5061.4.7.1NA
50.0603ffzA0.2887.080.0230.4923.4.24.69NA
60.0601eulA0.3236.560.0340.5223.6.3.8NA
70.0601t3tA0.3016.900.0700.5116.3.5.3NA
80.0603b8eC0.2967.030.0320.5143.6.3.9NA
90.0602ijd10.2996.880.0450.5143.6.1.15NA
100.0602f00B0.2916.660.0680.4756.3.2.8NA
110.0601z68A0.2916.020.0400.4533.4.21.-NA
120.0603b9jJ0.2157.330.0320.3911.17.1.4,1.17.3.214
130.0602e1qA0.3026.850.0450.5141.17.3.2,1.17.1.4NA
140.0601z0hB0.2267.040.0210.3973.4.24.69203,231
150.0603b9jC0.2906.500.0350.4751.17.3.2,1.17.1.4NA
160.0603hmjA0.3367.020.0470.5732.3.1.86NA
170.0602pffD0.2847.190.0100.5032.3.1.86NA
180.0602ckjA0.2936.950.0470.5081.17.1.4,1.17.3.2NA
190.0601e5tA0.2756.750.0220.4673.4.21.26NA

(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
00.070.5255.160.140.735gaoE GO:0000387 GO:0000398 GO:0000481 GO:0005634 GO:0005681 GO:0006397 GO:0008380 GO:0030529 GO:0045292 GO:0046540
10.060.3356.470.030.543tw6B GO:0000166 GO:0003677 GO:0003824 GO:0004075 GO:0004736 GO:0005524 GO:0006090 GO:0006094 GO:0009374 GO:0016874 GO:0046872
20.060.3197.090.030.573zefE GO:0000244 GO:0000350 GO:0000386 GO:0000389 GO:0000398 GO:0003676 GO:0003723 GO:0005634 GO:0005681 GO:0005682 GO:0006397 GO:0008380 GO:0017070 GO:0030529 GO:0030619 GO:0030620 GO:0030623 GO:0046540 GO:0071013 GO:0097157
30.060.3577.460.050.665gapA GO:0000244 GO:0000350 GO:0000386 GO:0000389 GO:0000398 GO:0003676 GO:0003723 GO:0005634 GO:0005681 GO:0005682 GO:0006397 GO:0008380 GO:0017070 GO:0030529 GO:0030619 GO:0030620 GO:0030623 GO:0046540 GO:0071013 GO:0097157
40.060.3126.550.040.512qf7B GO:0000166 GO:0003677 GO:0003824 GO:0004075 GO:0004736 GO:0005524 GO:0006090 GO:0006094 GO:0009374 GO:0016874 GO:0046872
50.060.3046.910.050.534qslD GO:0000166 GO:0003677 GO:0003824 GO:0004075 GO:0004736 GO:0005524 GO:0006090 GO:0006094 GO:0009374 GO:0016874 GO:0046872
60.060.2116.550.050.353ho8D GO:0000166 GO:0003677 GO:0003824 GO:0004075 GO:0004736 GO:0005524 GO:0006090 GO:0006094 GO:0009374 GO:0016874 GO:0046872
70.060.2666.760.030.444qslG GO:0000166 GO:0003677 GO:0003824 GO:0004075 GO:0004736 GO:0005524 GO:0006090 GO:0006094 GO:0009374 GO:0016874 GO:0046872
80.060.2526.730.010.422qf7A GO:0000166 GO:0003677 GO:0003824 GO:0004075 GO:0004736 GO:0005524 GO:0006090 GO:0006094 GO:0009374 GO:0016874 GO:0046872
90.060.2436.840.060.414rcnA GO:0003824 GO:0004075 GO:0005524 GO:0016874 GO:0046872
100.060.2626.630.020.424qshC GO:0000166 GO:0003677 GO:0003824 GO:0004075 GO:0004736 GO:0005524 GO:0006090 GO:0006094 GO:0009374 GO:0016874 GO:0046872
110.060.2937.140.040.514hnvB GO:0000166 GO:0003677 GO:0003824 GO:0004075 GO:0004736 GO:0005524 GO:0006090 GO:0006094 GO:0009374 GO:0016874 GO:0046872
120.060.2616.780.010.434qslA GO:0000166 GO:0003677 GO:0003824 GO:0004075 GO:0004736 GO:0005524 GO:0006090 GO:0006094 GO:0009374 GO:0016874 GO:0046872
130.060.2756.810.050.475i6hB GO:0000166 GO:0003824 GO:0003989 GO:0004075 GO:0005524 GO:0006633 GO:0016874 GO:0046872
140.060.2496.870.040.423u9sA GO:0003824 GO:0004075 GO:0004485 GO:0005524 GO:0008300 GO:0046872 GO:1905202
150.060.2626.710.040.445csaA GO:0000166 GO:0003824 GO:0003989 GO:0004075 GO:0005524 GO:0005737 GO:0005783 GO:0005789 GO:0006606 GO:0006629 GO:0006631 GO:0006633 GO:0006998 GO:0008152 GO:0016020 GO:0016874 GO:0042759 GO:0046872 GO:2001295
160.060.2616.900.030.443bg5B GO:0000166 GO:0003677 GO:0003824 GO:0004075 GO:0004736 GO:0005524 GO:0006090 GO:0006094 GO:0009374 GO:0016874 GO:0046872
170.060.2726.620.040.451bxrA GO:0000050 GO:0000166 GO:0003824 GO:0004087 GO:0004088 GO:0005524 GO:0005829 GO:0005951 GO:0006221 GO:0006526 GO:0006807 GO:0008652 GO:0016597 GO:0016874 GO:0019856 GO:0044205 GO:0046872
180.060.2346.840.010.393va7A GO:0000166 GO:0003824 GO:0004039 GO:0004075 GO:0004847 GO:0005524 GO:0005737 GO:0016874 GO:0043419 GO:0046872


Consensus prediction of GO terms
 
Molecular Function GO:0017070 GO:0000386 GO:0004075 GO:0030619 GO:0009374 GO:0005524 GO:0046872 GO:0030623 GO:0030620 GO:0097157 GO:0004736 GO:0003677
GO-Score 0.12 0.12 0.12 0.12 0.12 0.12 0.12 0.12 0.12 0.12 0.12 0.12
Biological Processes GO:0006397 GO:0000377
GO-Score 0.36 0.36
Cellular Component GO:0097526
GO-Score 0.36

(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.