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I-TASSER results for job id Rv3333c

[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 4rkuA CLA Rep, Mult 59,62,63
20.07 3 4ep5A SO4 Rep, Mult 43,46,57
30.07 3 3fd5A MG Rep, Mult 38,70
40.07 3 1ocoB HEA Rep, Mult 58,59
50.04 2 1xqaA MG Rep, Mult 63,113
60.02 1 1maaD UUU Rep, Mult 28,30,31,32,39
70.02 1 2y2vB P15 Rep, Mult 36,40,43
80.02 1 1lqpA MN Rep, Mult 63,96,113
90.02 1 3by9A CA Rep, Mult 58,59,70
100.02 1 4fevD KAN Rep, Mult 7,8
110.02 1 3fa3J MN Rep, Mult 28,80,90
120.02 1 3bk0B CNU Rep, Mult 90,103

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
10.0602pm8A0.4196.350.0470.7263.1.1.8NA
20.0601llwA0.3906.550.0660.6831.4.7.1NA
30.0601b41A0.4236.450.0570.7473.1.1.7NA
40.0601qo9A0.4186.110.0740.7083.1.1.7NA
50.0602c6fA0.3796.370.0790.6553.4.15.1NA
60.0601zyzA0.3426.140.0500.5771.17.4.1NA
70.0601h16A0.3966.800.0560.7262.3.1.54NA
80.0601f6wA0.4036.760.0640.7373.1.1.13,3.1.1.3NA
90.0601y7910.3926.340.0300.6693.4.15.545
100.0602fhbA0.3636.190.0540.6163.2.1.41NA
110.0602zuwC0.3886.270.0550.6582.4.1.21164
120.0603mogA0.3886.270.0730.6621.1.1.157112
130.0601z0hB0.3165.860.0360.5123.4.24.6936
140.0602qubA0.3066.100.0360.5123.1.1.3NA
150.0602pflA0.4066.830.0720.7472.3.1.54NA
160.0601larA0.3856.340.0230.6553.1.3.48NA
170.0601kdgB0.3796.110.0510.6441.1.99.18,NA
180.0601ea0A0.3736.800.0350.6871.4.1.13NA
190.0601c7sA0.3925.910.0410.6193.2.1.526

(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
00.210.8652.210.130.964nl6A GO:0000245 GO:0000387 GO:0003723 GO:0005634 GO:0005654 GO:0005737 GO:0005829 GO:0006353 GO:0006397 GO:0007399 GO:0008380 GO:0015030 GO:0030018 GO:0032797 GO:0034719 GO:0036464 GO:0042802 GO:0043005 GO:0043204 GO:0051170 GO:0097504
10.070.4346.500.060.774be4A GO:0016787
20.070.4226.430.060.754bdtA GO:0001507 GO:0001540 GO:0001919 GO:0002076 GO:0003990 GO:0004104 GO:0005518 GO:0005576 GO:0005605 GO:0005615 GO:0005634 GO:0005794 GO:0005886 GO:0006260 GO:0006581 GO:0006656 GO:0007155 GO:0007399 GO:0007416 GO:0007517 GO:0008283 GO:0009611 GO:0009986 GO:0016020 GO:0016787 GO:0017171 GO:0030054 GO:0031225 GO:0031594 GO:0031623 GO:0032223 GO:0042135 GO:0042136 GO:0042166 GO:0042803 GO:0042982 GO:0043083 GO:0043236 GO:0043621 GO:0045202 GO:0045212 GO:0048471 GO:0050714 GO:0051262 GO:0052689 GO:0060041
30.060.4276.540.030.771crlA GO:0004806 GO:0006629 GO:0016042 GO:0016787
40.060.4266.500.040.771cleA GO:0004806 GO:0006629 GO:0008202 GO:0008203 GO:0016042 GO:0016787
50.060.3456.840.030.634fnmA GO:0016787
60.060.3976.730.050.731aknA GO:0004771 GO:0004806 GO:0004872 GO:0005576 GO:0005615 GO:0005737 GO:0005887 GO:0006629 GO:0007158 GO:0007416 GO:0009986 GO:0016042 GO:0016787 GO:0042043 GO:0045202 GO:0050804 GO:0052689
70.060.3376.500.030.593bl8A GO:0001966 GO:0002087 GO:0004872 GO:0005615 GO:0005886 GO:0005887 GO:0007155 GO:0007158 GO:0007416 GO:0007630 GO:0009986 GO:0016020 GO:0016021 GO:0019233 GO:0030054 GO:0032024 GO:0032230 GO:0035176 GO:0035418 GO:0035641 GO:0042043 GO:0042734 GO:0045202 GO:0045211 GO:0050804 GO:0050808 GO:0050839 GO:0050885 GO:0051965 GO:0051968 GO:0052689 GO:0060076 GO:0060077 GO:0072553 GO:0097104 GO:0097105 GO:0097116 GO:0097119 GO:0097151 GO:1902474 GO:1904862 GO:2000311 GO:2000463 GO:2000809
80.060.4186.110.070.711qo9A GO:0001507 GO:0003990 GO:0004104 GO:0005615 GO:0005737 GO:0005886 GO:0006581 GO:0007268 GO:0016020 GO:0016787 GO:0030054 GO:0031225 GO:0042135 GO:0042331 GO:0042426 GO:0042803 GO:0043083 GO:0045202 GO:0052689
90.060.3526.610.050.635a2gA GO:0016787
100.060.4246.440.040.751eveA GO:0001507 GO:0003990 GO:0004104 GO:0005886 GO:0016020 GO:0016787 GO:0030054 GO:0031225 GO:0042135 GO:0043083 GO:0045202 GO:0052689
110.060.2897.370.030.581zxvA GO:0003824 GO:0005576 GO:0006508 GO:0008237 GO:0009405 GO:0046872
120.060.4276.370.060.754bc0A GO:0001919 GO:0002076 GO:0003990 GO:0004104 GO:0005518 GO:0005576 GO:0005605 GO:0005615 GO:0005794 GO:0005886 GO:0006581 GO:0007155 GO:0009986 GO:0016020 GO:0016787 GO:0017171 GO:0030054 GO:0031225 GO:0031594 GO:0031623 GO:0042135 GO:0042166 GO:0042803 GO:0043236 GO:0043621 GO:0045202 GO:0045212 GO:0048471 GO:0051262 GO:0052689 GO:0060041
130.060.3486.480.040.611thgA GO:0004806 GO:0005576 GO:0006629 GO:0016042 GO:0016787
140.060.4186.500.030.743o9mA GO:0001540 GO:0003824 GO:0003990 GO:0004104 GO:0005576 GO:0005615 GO:0005641 GO:0005783 GO:0005788 GO:0007584 GO:0007612 GO:0008285 GO:0014016 GO:0016020 GO:0016787 GO:0016788 GO:0019695 GO:0019899 GO:0033265 GO:0042493 GO:0042802 GO:0043279 GO:0050783 GO:0050805 GO:0051384 GO:0051593 GO:0052689 GO:0072562
150.060.3446.380.020.601gz7A GO:0004806 GO:0006629 GO:0016042 GO:0016787
160.060.3306.680.040.601mx9D GO:0005615 GO:0005783 GO:0005788 GO:0006805 GO:0008152 GO:0009636 GO:0016787 GO:0030855 GO:0047374 GO:0052689
170.060.3336.460.040.582ogsA GO:0016787
180.060.3147.280.070.633k9bB GO:0005615 GO:0005783 GO:0005788 GO:0006805 GO:0008152 GO:0009636 GO:0016787 GO:0030855 GO:0047374 GO:0052689


Consensus prediction of GO terms
 
Molecular Function GO:0005515 GO:0003676 GO:0003824
GO-Score 0.42 0.42 0.33
Biological Processes GO:0048731 GO:0006351 GO:0022618 GO:0006913 GO:0000398
GO-Score 0.52 0.42 0.42 0.42 0.42
Cellular Component GO:0035770 GO:0016604 GO:0043025 GO:0042995 GO:0031674 GO:0043234
GO-Score 0.42 0.42 0.42 0.42 0.42 0.42

(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.