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I-TASSER results for job id Rv1998c

[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 1 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
10.71 86 1f8iA GLV Rep, Mult 36,38,39,40,76,135,166,211
20.19 31 5e9hA MN Rep, Mult 50,76,135
30.04 8 1zlpB GAQ Rep, Mult 40,135,168,190,212
40.04 6 1o5qA MG Rep, Mult 76,135
50.02 4 4a21C SO4 Rep, Mult 77,78,79,101,103,104
60.01 2 4a21B SO4 Rep, Mult 189,190,191,209,210
70.01 2 4jdyA GOL Rep, Mult 17,76,209,210,211
80.00 1 3ih1B PYR Rep, Mult 46,61,62
90.00 1 2duaA XYS Rep, Mult 28,70
100.00 1 3ih1A PYR Rep, Mult 61,62,65
110.00 1 3ih1A PYR Rep, Mult 194,195,199
120.00 1 1gvf0 III Rep, Mult 4,5,98,128,129,163
130.00 1 3ih1A PYR Rep, Mult 146,147

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
10.4402duaA0.9611.140.1990.9923.11.1.340,50
20.3252qiwA0.7882.070.2580.8722.7.8.2385,117,153,160
30.2353ng3A0.5992.960.1550.7024.1.2.4NA
40.2271oy0D0.6943.030.1260.8222.1.2.11NA
50.2163exrA0.5962.590.0980.6824.1.1.8576
60.2071m1bA0.9391.540.1840.9925.4.2.9NA
70.1971xbzB0.5902.780.0770.6864.1.1.8576
80.1923eooA0.8902.200.2080.9884.1.3.30NA
90.1881oqfA0.8912.200.1930.9854.1.3.30NA
100.1261j2wA0.5972.760.1250.6864.1.2.4NA
110.1102czfA0.5773.010.0970.6944.1.1.23NA
120.1063ez4H0.6572.830.1280.7642.1.2.11103
130.0811vlwB0.5672.940.1160.6704.1.3.16NA
140.0782cz5A0.5803.010.1080.6984.1.1.23NA
150.0772yw3E0.5493.270.1340.6674.1.2.14NA
160.0761vqtA0.5563.160.0660.6704.1.1.2376
170.0751nsjA0.5663.190.1220.6825.3.1.24NA
180.0732v81A0.5553.100.1160.6634.1.2.21NA
190.0723f4wA0.5872.580.1110.6744.1.2.-NA
200.0603gayA0.6853.490.1160.8454.1.2.13188
210.0602fiqC0.6963.820.0930.8992.7.1.14489,118,140,161
220.0601bwkA0.6544.090.0960.8491.6.99.1NA
230.0602hsaA0.6673.890.0810.8411.3.1.42NA
240.0603eolA0.8072.550.1700.9034.1.3.1135
250.0601gvfB0.6913.520.1630.8494.1.2.40NA
260.0601igwC0.8982.300.1630.9964.1.3.1NA
270.0601q45B0.6673.810.0730.8371.3.1.4281
280.0601ps9A0.7113.900.1080.8991.3.1.34NA
290.0601dosA0.7064.240.0910.9264.1.2.13NA
300.0603kruA0.6563.760.0680.8141.6.99.1NA
310.0603b8iF0.7852.420.2020.8844.1.1.376,81,103,111,135
320.0601m3uA0.6693.080.1250.7912.1.2.1139
330.0601zlpB0.9141.850.2000.9884.1.3.2223,32,68
340.0601gynA0.6694.230.0850.8994.1.2.13NA
350.0601dquA0.8912.230.1450.9884.1.3.1135
360.0603fa3B0.8972.010.1980.9814.1.3.32135
370.0603gr7A0.6543.670.0920.8101.6.99.1NA
380.0602q3rA0.6533.800.0730.8301.3.1.42NA

(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
00.550.8512.690.340.972ze3A
10.480.9391.540.180.991m1bA GO:0003824 GO:0016853 GO:0032923 GO:0046872 GO:0050188
20.470.8972.010.200.983fa3B GO:0003824 GO:0008152 GO:0016787
30.470.9611.140.200.992duaA GO:0003824 GO:0016787 GO:0033978 GO:0046872
40.450.8692.330.290.984lsbB GO:0003824 GO:0016829
50.440.8102.130.330.894mg4C GO:0003824
60.410.9051.800.170.983m0jA
70.400.9032.000.220.994iqdA GO:0000287 GO:0003824 GO:0008152 GO:0008807 GO:0016829 GO:0019629 GO:0046421 GO:0046872
80.390.9141.850.200.991zlpB GO:0003824 GO:0008152 GO:0016740 GO:0016787 GO:0016829 GO:0030603 GO:0046872 GO:0047776
90.360.9032.130.170.993oq8A GO:0003824 GO:0004451 GO:0008152 GO:0016829 GO:0019752
100.350.9002.190.170.993lg3A GO:0003824 GO:0004451 GO:0005737 GO:0006097 GO:0008152 GO:0016829 GO:0019752 GO:0046912
110.350.8902.200.210.993eooA GO:0000287 GO:0003824 GO:0008152 GO:0016829 GO:0019629 GO:0046421 GO:0046872
120.340.9052.100.150.991f8iA GO:0001101 GO:0003824 GO:0004451 GO:0005829 GO:0005886 GO:0006097 GO:0006099 GO:0006102 GO:0008152 GO:0009405 GO:0010034 GO:0016829 GO:0019752 GO:0046421 GO:0046872 GO:0046912 GO:0052572 GO:0070542 GO:0071456 GO:0075141
130.340.8912.200.190.981oqfA GO:0000287 GO:0003824 GO:0005737 GO:0006097 GO:0008152 GO:0016829 GO:0019629 GO:0046421 GO:0046872 GO:0046912
140.330.8002.040.250.882qiwA GO:0003824 GO:0008807 GO:0016740
150.330.8932.190.140.995e9fB GO:0003824 GO:0004451 GO:0005777 GO:0006097 GO:0006099 GO:0008152 GO:0009514 GO:0016829 GO:0019752 GO:0046421 GO:0046872
160.310.7872.400.200.893b8iA GO:0000287 GO:0003824 GO:0005737 GO:0006097 GO:0006107 GO:0008948 GO:0016829 GO:0016831 GO:0019629 GO:0042866 GO:0046421 GO:0046872 GO:0046912
170.300.8912.230.140.991dquA GO:0003824 GO:0004451 GO:0005777 GO:0005782 GO:0006097 GO:0006099 GO:0008152 GO:0009062 GO:0009514 GO:0015976 GO:0016829 GO:0019752 GO:0045733 GO:0046421 GO:0046872 GO:0046912
180.290.8072.550.170.903eolA GO:0003824 GO:0004451 GO:0008152 GO:0016829 GO:0019752
190.240.8982.300.161.001igwC GO:0003824 GO:0004451 GO:0005829 GO:0006097 GO:0006099 GO:0008152 GO:0016829 GO:0019752 GO:0043169 GO:0046872 GO:0046912
200.230.9022.150.160.993i4eA GO:0003824 GO:0004451 GO:0008152 GO:0016829 GO:0019752
210.220.8942.190.130.995e9hB GO:0003824 GO:0004451 GO:0005777 GO:0006097 GO:0006099 GO:0008152 GO:0009514 GO:0016829 GO:0019752 GO:0046421 GO:0046872
220.210.8912.230.140.995e9fD GO:0003824 GO:0004451 GO:0005777 GO:0006097 GO:0006099 GO:0008152 GO:0009514 GO:0016829 GO:0019752 GO:0046421 GO:0046872
230.210.8902.210.170.981igwA GO:0003824 GO:0004451 GO:0005829 GO:0006097 GO:0006099 GO:0008152 GO:0016829 GO:0019752 GO:0043169 GO:0046872 GO:0046912
240.200.8932.190.140.995e9gD GO:0003824 GO:0004451 GO:0005777 GO:0006097 GO:0006099 GO:0008152 GO:0009514 GO:0016829 GO:0019752 GO:0046421 GO:0046872


Consensus prediction of GO terms
 
Molecular Function GO:0046872 GO:0050188 GO:0033978 GO:0016829
GO-Score 0.72 0.48 0.47 0.45
Biological Processes GO:0032923
GO-Score 0.48
Cellular Component
GO-Score

(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.