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I-TASSER results for job id Rv1337

[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
10.13 8 5f5jA III Rep, Mult 65,88,92,96,130,134,137,145,146,147,149,195,196,197,199,204
20.09 4 3txtA DFP Rep, Mult 92,96,146,147,148,149,153,200
30.07 5 2nr9A PQE Rep, Mult 114,125,129,201,206,209,213,214,217,218
40.06 4 3zmhA L62 Rep, Mult 91,92,95,96,99,149,152,153,156,184,197,204
50.04 3 3zebA SV1 Rep, Mult 91,92,95,96,149,153,184,188,193,195,200
60.03 2 2xtvA MC3 Rep, Mult 44,47,94,95,97,98,101
70.03 2 2nr9A PQE Rep, Mult 89,90,93,94,102,174
80.03 2 2xtvA MC3 Rep, Mult 95,98,99,101,102,174,180
90.03 2 2xtvA MC3 Rep, Mult 125,129,206,210,213
100.01 1 2nr9A PA6 Rep, Mult 65,82
110.01 1 2xtvA MC3 Rep, Mult 165,212,213,216
120.01 1 2xtvA MC3 Rep, Mult 81,112,116,120
130.01 1 2xtvA MC3 Rep, Mult 70,77,80,124,131
140.01 1 2nrf0 III Rep, Mult 70,80,81,114,116,120,121,124,125,128,132,133,214,218,221
150.01 1 2xtvA MC3 Rep, Mult 74,80
160.01 1 2nr9A PA6 Rep, Mult 217,221
170.01 1 2xtvA MC3 Rep, Mult 44,48
180.01 1 2xtvA MC3 Rep, Mult 55,58
190.01 1 2xtvA MC3 Rep, Mult 52,55
200.01 1 2voyK III Rep, Mult 207,211,214,215,222

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
10.3103b45A0.7081.060.1660.7293.4.21.10553,83,119,200
20.0603ixzA0.5595.340.0920.8713.6.3.10NA
30.0601mhsA0.5095.410.0430.7963.6.3.6NA
40.0603b8cA0.4855.780.0750.8123.6.3.6NA
50.0601xvgC0.4134.700.0540.6131.14.13.25NA
60.0602cseW0.4235.440.0370.6833.6.4.13NA
70.0603b8eC0.5585.330.0780.8713.6.3.988,98,102
80.0602qymA0.3865.450.0770.6373.1.4.17205
90.0601cvuA0.4145.180.0410.6171.14.99.1NA
100.0601iduA0.4895.210.0380.7461.11.1.10NA
110.0601prhA0.4215.270.0550.6291.14.99.1NA
120.0602nr9A0.7221.790.1660.7793.4.21.10549,85,156
130.0602z1qB0.4085.870.0560.6921.3.99.3NA
140.0601jqoA0.4235.980.0480.7384.1.1.31NA
150.0601clqA0.4205.670.0530.6962.7.7.799,217
160.0603b8eA0.5575.380.0780.8713.6.3.9NA
170.0601sojL0.4195.790.0520.7173.1.4.17NA
180.0603g61A0.4135.830.0750.6833.6.3.44NA
190.0601qi9B0.4325.270.0450.6541.11.1.10204
200.0601fftA0.4085.060.0500.6251.10.3.-NA

(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
00.300.7061.300.160.745f5bA GO:0004175 GO:0004252 GO:0005886 GO:0005887 GO:0006508 GO:0008233 GO:0008236 GO:0016020 GO:0016021 GO:0016485 GO:0016787
10.270.6061.260.180.633odjA GO:0004252 GO:0005886 GO:0006508 GO:0008233 GO:0008236 GO:0016020 GO:0016021 GO:0016485 GO:0016787 GO:0042802
20.250.7221.790.170.782nr9A GO:0004252 GO:0005886 GO:0006508 GO:0008233 GO:0008236 GO:0016020 GO:0016021 GO:0016485 GO:0016787 GO:0042802
30.070.5575.380.080.873b8eA GO:0000166 GO:0002028 GO:0005391 GO:0005524 GO:0005886 GO:0005890 GO:0006810 GO:0006811 GO:0006813 GO:0006814 GO:0006883 GO:0010107 GO:0010248 GO:0015991 GO:0016020 GO:0016021 GO:0016787 GO:0030007 GO:0030955 GO:0031402 GO:0036376 GO:0042383 GO:0043231 GO:0046872 GO:0051117 GO:0086009 GO:0090662 GO:1990573
40.070.5555.380.070.873a3yA GO:0000166 GO:0005391 GO:0005524 GO:0006810 GO:0006811 GO:0006813 GO:0006814 GO:0010248 GO:0016020 GO:0016021 GO:0016787 GO:0046872 GO:0090662
50.070.5095.410.040.801mhsA GO:0000166 GO:0005524 GO:0005886 GO:0005887 GO:0006754 GO:0006810 GO:0006811 GO:0008553 GO:0015992 GO:0016020 GO:0016021 GO:0016787 GO:0016887 GO:0043231 GO:0046872 GO:0051453 GO:1902600
60.070.4855.780.070.813b8cA GO:0000166 GO:0000287 GO:0005524 GO:0005886 GO:0005887 GO:0006754 GO:0006810 GO:0006811 GO:0008553 GO:0015991 GO:0015992 GO:0016020 GO:0016021 GO:0016787 GO:0016887 GO:0046872 GO:0051453
70.070.4335.260.050.663j09A GO:0000166 GO:0005507 GO:0005524 GO:0005886 GO:0006810 GO:0006811 GO:0006812 GO:0006825 GO:0016020 GO:0016021 GO:0016787 GO:0019829 GO:0030001 GO:0046872 GO:0098655
80.060.3985.420.050.634bbjA GO:0000166 GO:0005886 GO:0006812 GO:0016020 GO:0016021 GO:0016787 GO:0019829 GO:0046872 GO:0098655
90.060.3925.240.050.614umvA GO:0000166 GO:0005886 GO:0006812 GO:0016020 GO:0016021 GO:0016787 GO:0019829 GO:0030001 GO:0046872 GO:0098655
100.060.5595.340.090.873ixzA GO:0000166 GO:0000287 GO:0005391 GO:0005524 GO:0005886 GO:0005887 GO:0006810 GO:0006811 GO:0006813 GO:0006814 GO:0006883 GO:0008900 GO:0010107 GO:0010248 GO:0015991 GO:0015992 GO:0016020 GO:0016021 GO:0016787 GO:0030007 GO:0036376 GO:0043231 GO:0046872
110.060.5315.250.080.823w5bA GO:0000166 GO:0005388 GO:0005509 GO:0005524 GO:0005783 GO:0005789 GO:0005793 GO:0006810 GO:0006811 GO:0006816 GO:0006942 GO:0016020 GO:0016021 GO:0016529 GO:0016787 GO:0031448 GO:0031673 GO:0031674 GO:0033017 GO:0045988 GO:0046872 GO:0048471 GO:0070588
120.060.3505.610.050.574c0qA GO:0004872 GO:0005634 GO:0005737 GO:0006810 GO:0008139 GO:0008565 GO:0015031 GO:0031965 GO:0035048 GO:0042802 GO:0043231
130.060.2905.030.040.451bg5A GO:0004364 GO:0016740
140.060.3155.410.070.502ayxA GO:0000155 GO:0000160 GO:0000166 GO:0004673 GO:0004871 GO:0005524 GO:0005622 GO:0005886 GO:0005887 GO:0006355 GO:0007165 GO:0016020 GO:0016021 GO:0016301 GO:0016310 GO:0016740 GO:0016772 GO:0018106 GO:0023014 GO:0044010 GO:0046777 GO:0071470
150.060.2746.210.030.501ywkA GO:0008270 GO:0008697 GO:0016853 GO:0016861 GO:0045490 GO:0046872
160.060.2845.370.060.453lsjA GO:0000976 GO:0003677 GO:0003700 GO:0005829 GO:0006351 GO:0006355 GO:0045922
170.060.2766.280.010.504b5qA GO:0016787 GO:0046872
180.060.2966.530.070.541nrwA GO:0005737 GO:0016311 GO:0016787 GO:0016791 GO:0044283 GO:0046872


Consensus prediction of GO terms
 
Molecular Function GO:0004252 GO:0042802
GO-Score 0.61 0.45
Biological Processes GO:0016485
GO-Score 0.61
Cellular Component GO:0016021 GO:0031226
GO-Score 0.67 0.60

(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.