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I-TASSER results for job id Rv3531c

[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
10.07 3 3vb9D MG Rep, Mult 71,76,149,318
20.05 2 3vb9D MG Rep, Mult 71,76,148,244,317,319
30.05 2 1fbmD RTL Rep, Mult 33,40
40.05 2 2ia5C MG Rep, Mult 284,286
50.02 1 1nd4A MG Rep, Mult 302,329
60.02 1 1su4A CA Rep, Mult 277,280,301,302
70.02 1 5apwB CA Rep, Mult 28,31
80.02 1 3e4qA CA Rep, Mult 301,302,303
90.02 1 3ar5A PTY Rep, Mult 73,276,279
100.02 1 3dc7B MG Rep, Mult 3,4
110.02 1 3i6bA KDO Rep, Mult 268,317
120.02 1 2wpnB SBY Rep, Mult 64,87
130.02 1 1rwtB CHL Rep, Mult 303,306
140.02 1 1pmhX BMA Rep, Mult 229,258,315
150.02 1 4y2nB MG Rep, Mult 88,161
160.02 1 1l6mB DBH Rep, Mult 87,165
170.02 1 4bcxA PDO Rep, Mult 100,148

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
10.0601h54B0.3537.220.0380.6192.4.1.8NA
20.0602w41B0.3466.930.0630.5872.7.1.3076
30.0602eabA0.3547.240.0210.6243.2.1.63NA
40.0602owoA0.3386.770.0410.5606.5.1.273
50.0601vbgA0.3397.110.0390.5762.7.9.1NA
60.0601ti6A0.3696.500.0160.6001.97.1.274
70.0602w00B0.3476.610.0520.5733.1.21.3315
80.0601fp4B0.3696.860.0570.6081.18.6.139
90.0601kfxL0.3326.660.0500.5493.4.22.53318
100.0602vuaA0.2827.250.0390.4963.4.24.69NA
110.0601szqA0.4065.900.0380.6054.2.1.79259
120.0603b8cA0.3786.590.0460.6273.6.3.670
130.0601y2mB0.3676.780.0650.6034.3.1.24100
140.0602nqaB0.2876.370.0520.4593.4.22.53,3.4.22.52NA
150.0601q16A0.3697.160.0390.6431.7.99.4NA
160.0602b3xA0.3586.590.0670.5874.2.1.3NA
170.0601eulA0.3427.230.0320.6033.6.3.870
180.0602e20A0.3366.170.0570.5122.7.2.15NA
190.0602ipyA0.3236.610.0600.5314.2.1.3NA

(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
00.060.4095.940.040.611szqA GO:0003994 GO:0006099 GO:0016829 GO:0019629 GO:0019679 GO:0047547 GO:0051537
10.060.4015.870.070.603og2A GO:0004553 GO:0004565 GO:0005975 GO:0008152 GO:0016787 GO:0016798
20.060.4025.800.060.601tg7A GO:0000272 GO:0004553 GO:0004565 GO:0005576 GO:0005975 GO:0008152 GO:0016787 GO:0016798
30.060.3257.320.070.584aybA GO:0003677 GO:0003899 GO:0006351 GO:0008270 GO:0016740 GO:0016779 GO:0046872
40.060.2546.690.060.424r27A GO:0004553 GO:0005975 GO:0008152 GO:0016787 GO:0016798
50.060.2876.740.030.472uu7A GO:0000166 GO:0003824 GO:0004351 GO:0004356 GO:0005524 GO:0005737 GO:0005739 GO:0006542 GO:0006807 GO:0016829 GO:0016874
60.060.3995.940.060.604iugA GO:0000272 GO:0004553 GO:0004565 GO:0005576 GO:0005975 GO:0008152 GO:0016787 GO:0016798
70.060.2886.130.040.453thcA GO:0004308 GO:0004553 GO:0004565 GO:0005737 GO:0005764 GO:0005773 GO:0005794 GO:0005975 GO:0006027 GO:0006687 GO:0008152 GO:0016787 GO:0016798 GO:0016936 GO:0019388 GO:0042340 GO:0043202 GO:0043231 GO:0044262 GO:0048471 GO:0070062
80.060.3565.740.050.533w5gA GO:0004553 GO:0004565 GO:0005975 GO:0008152 GO:0016787 GO:0016798
90.060.2846.860.030.484e8cA GO:0004553 GO:0004565 GO:0005975 GO:0016787
100.060.2487.260.040.433c8zB GO:0000166 GO:0005524 GO:0008270 GO:0010125 GO:0016874 GO:0035446 GO:0046872
110.060.2486.880.020.423dwkC GO:0008658 GO:0016020 GO:0016021
120.060.2936.720.050.474madB GO:0004553 GO:0004565 GO:0005975
130.060.2506.960.030.432yq4C GO:0000166 GO:0008152 GO:0016491 GO:0016616 GO:0051287 GO:0055114
140.060.3037.490.060.553hkzA GO:0000428 GO:0003677 GO:0003899 GO:0006351 GO:0008270 GO:0016740 GO:0016779 GO:0046872
150.060.2417.410.040.424yjyA GO:0003824 GO:0008152 GO:0009058 GO:0009813 GO:0016210 GO:0016740 GO:0016746 GO:0016747
160.060.2317.100.030.404jz7C GO:0000166 GO:0005829 GO:0006525 GO:0008804 GO:0016301 GO:0016310 GO:0016740 GO:0019546
170.060.2587.200.060.462eggA GO:0004764 GO:0008652 GO:0009073 GO:0009423 GO:0016491 GO:0019632 GO:0050661 GO:0055114
180.060.2666.580.050.431vffA GO:0004553 GO:0005975


Consensus prediction of GO terms
 
Molecular Function GO:0016787
GO-Score 0.36
Biological Processes GO:0044238
GO-Score 0.31
Cellular Component GO:0005576
GO-Score 0.06

(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.