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I-TASSER results for job id Rv2017

[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
10.11 5 3dnvB NUC Rep, Mult 12,18,19,30,31,34,38
20.09 4 1i1iP ZN Rep, Mult 200,204,217
30.07 3 3prqX CLA Rep, Mult 221,228
40.05 2 5jubA III Rep, Mult 81,83,84,85,99,135,202,203,251,252,255,259,299,303,306,310,345
50.05 2 5d3eI III Rep, Mult 134,139,195,202,203,255,256,259,307
60.02 1 1gzmB C8E Rep, Mult 198,234
70.02 1 3m1cA XYL Rep, Mult 4,51,55
80.02 1 3wmn2 BCL Rep, Mult 234,238
90.02 1 1ocoB HEA Rep, Mult 228,229
100.02 1 3dtkA ZN Rep, Mult 201,204
110.02 1 4zfzA ZN Rep, Mult 214,217

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
10.0601fmiA0.4525.130.0620.6393.2.1.113130
20.0601r76A0.4435.720.0530.6684.2.2.2133
30.0601g87B0.4755.410.0320.6913.2.1.4NA
40.0602qnoA0.4755.650.0520.7113.2.1.4NA
50.0601ut9A0.4865.720.0400.7313.2.1.4NA
60.0602sqcA0.5305.730.0700.8065.4.99.17130,200
70.0601hn0A0.4976.230.0520.7924.2.2.20200
80.0601js4A0.4765.470.0490.6883.2.1.4NA
90.0601l2aE0.4935.790.0540.7463.2.1.4125
100.0601j0mA0.4355.650.0470.6594.2.2.12NA
110.0601fp3A0.4585.200.0380.6475.1.3.8195
120.0601hcuB0.4375.250.0670.6333.2.1.113NA
130.0602f6dA0.4465.100.0530.6423.2.1.3NA
140.0601ksdA0.4585.440.0630.6763.2.1.4220,224
150.0601w6jA0.5325.770.0620.7985.4.99.7125
160.0602jg0A0.4566.280.0330.7493.2.1.28NA
170.0601ia7A0.4585.420.0350.6763.2.1.4NA
180.0601dl2A0.4495.330.0340.6623.2.1.113NA
190.0601ayxA0.4735.860.0390.7173.2.1.353

(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
00.070.5325.770.060.801w6jA GO:0000250 GO:0005783 GO:0005789 GO:0005811 GO:0006629 GO:0006694 GO:0006695 GO:0016020 GO:0016853 GO:0016866 GO:0031647
10.070.5305.730.070.812sqcA GO:0005886 GO:0016020 GO:0016829 GO:0016853 GO:0016866 GO:0019746 GO:0051007
20.070.4995.690.060.735bp8A GO:0003824
30.070.5035.870.050.782rdyA GO:0003824 GO:0004560
40.060.4435.720.050.671r76A GO:0016829
50.060.4246.140.050.662pn5A GO:0004866 GO:0005576 GO:0005615 GO:0010951
60.060.4246.040.050.664lnvB GO:0004866 GO:0005576 GO:0005615 GO:0010951
70.060.4185.770.040.641dceB GO:0003824 GO:0004659 GO:0004663 GO:0005968 GO:0008270 GO:0016740 GO:0017137 GO:0018344 GO:0046872
80.060.5155.730.070.794ufcB GO:0003824 GO:0004560
90.060.5255.760.070.812eabA GO:0003824 GO:0016020 GO:0016021 GO:0046872
100.060.3336.260.080.523awjA GO:0003824 GO:0008152 GO:0009058 GO:0016740 GO:0016746 GO:0016747
110.060.3006.620.060.503d12A GO:0004308 GO:0016020 GO:0016021 GO:0016032 GO:0019012 GO:0019031 GO:0019058 GO:0019062 GO:0020002 GO:0033644 GO:0046718 GO:0046789 GO:0055036 GO:0075509 GO:0075512
120.060.2875.600.040.4413gsA GO:0000302 GO:0002674 GO:0004364 GO:0005615 GO:0005622 GO:0005634 GO:0005737 GO:0005739 GO:0005829 GO:0005886 GO:0006469 GO:0006749 GO:0006805 GO:0007417 GO:0008144 GO:0008152 GO:0008432 GO:0009636 GO:0009890 GO:0010804 GO:0014003 GO:0016740 GO:0019207 GO:0031100 GO:0031667 GO:0031982 GO:0032355 GO:0032691 GO:0032720 GO:0032869 GO:0032872 GO:0032873 GO:0032930 GO:0033591 GO:0035726 GO:0035730 GO:0035731 GO:0035732 GO:0043066 GO:0043124 GO:0043200 GO:0043295 GO:0043407 GO:0043409 GO:0043508 GO:0045471 GO:0046689 GO:0048147 GO:0051771 GO:0070026 GO:0070062 GO:0070372 GO:0070373 GO:0070664 GO:0071222 GO:0071364 GO:0071385 GO:0071460 GO:0071638 GO:0097057 GO:1901687 GO:2001237
130.060.2986.540.060.492x9mA GO:0004308 GO:0016020 GO:0016021 GO:0016032 GO:0019012 GO:0019031 GO:0019058 GO:0019062 GO:0020002 GO:0033644 GO:0046718 GO:0046789 GO:0055036
140.060.2726.610.060.464ic6A GO:0004252 GO:0006508 GO:0008233 GO:0008236 GO:0009507 GO:0009534 GO:0009536 GO:0009543 GO:0009579 GO:0010206 GO:0016787 GO:0031977
150.060.2766.920.040.484gl4A GO:0004022 GO:0005737 GO:0006069 GO:0008270 GO:0016491 GO:0046872 GO:0051903 GO:0055114
160.060.2675.870.040.411dbtA GO:0003824 GO:0004590 GO:0005829 GO:0006207 GO:0006221 GO:0008152 GO:0016829 GO:0016831 GO:0044205
170.060.2356.970.040.413p0sA GO:0019079
180.060.2846.700.040.473b1nB GO:0000166 GO:0016301 GO:0016310 GO:0016740 GO:0016773


Consensus prediction of GO terms
 
Molecular Function GO:0016829 GO:0000250 GO:0051007 GO:0004560
GO-Score 0.13 0.07 0.07 0.07
Biological Processes GO:0019746 GO:0006695 GO:0031647
GO-Score 0.07 0.07 0.07
Cellular Component GO:0005789 GO:0005811 GO:0005886
GO-Score 0.07 0.07 0.07

(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.