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I-TASSER results for job id Rv1533

[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
10.64 30 3bw2A FMN Rep, Mult 17,18,19,66,68,147,190,194,195,196,223,224,243,245,246,249,337,339
20.06 4 2z6jA TUI Rep, Mult 68,70,148,149,169,171,175,190,197
30.04 2 4qitA NIE Rep, Mult 68,196,197,337
40.03 2 4qiuB N1P Rep, Mult 68,123,197,309,337
50.03 2 2z6iA CA Rep, Mult 211,214,215
60.02 2 1b3oA SAE Rep, Mult 172,173,189,190,191,206,222,245
70.02 1 2z6iA CA Rep, Mult 190,197
80.01 1 3bw3A NIE Rep, Mult 41,309,316,337

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
10.3802gjlA0.7413.060.2840.8351.13.12.16196,199,245,249,283
20.1601xi3B0.4512.820.1720.5122.5.1.366,223
30.1531xi3A0.4522.790.1720.5122.5.1.3NA
40.1042v81A0.4572.950.1840.5234.1.2.21NA
50.0871vlwB0.4502.960.1170.5174.1.3.16NA
60.0661g69B0.4613.150.1470.5362.5.1.3NA
70.0602z1kA0.5065.000.0520.6853.2.1.41NA
80.0602a1yA0.5393.430.1480.6291.7.1.7223,227,246,336
90.0603gbdA0.5445.390.0500.7495.4.99.11NA
100.0601eh9A0.5085.300.0810.6963.2.1.141185
110.0601izjA0.5084.930.0370.6753.2.1.135,3.2.1.1142
120.0603bw4A0.8222.110.2750.8831.7.3.1190,194,196,222,225,230,239,245,249,272
130.0602pffB0.6923.430.0860.8162.3.1.86171,183
140.0603a47A0.5445.440.0580.7573.2.1.10NA
150.0602cu0A0.5684.080.1410.6801.1.1.205147,223,225
160.0602fhbA0.5095.670.0920.7253.2.1.41NA
170.0602uv8G0.7193.440.1510.8372.3.1.86NA
180.0602c6qG0.5553.890.1250.6691.7.1.7198,223
190.0601eepB0.5443.660.1400.6371.1.1.205146,223
200.0602z6iB0.7152.960.2810.7971.3.1.938,194,196,203,223,225,245,340
210.0602wkgA0.5184.960.0400.6963.2.1.54NA
220.0601s46A0.5175.300.0600.7152.4.1.4185
230.0602vkzG0.7183.220.1510.8292.3.1.38,3.1.2.14147,196,246
240.0601g5aA0.5185.500.0600.7332.4.1.4NA
250.0601jcnB0.5392.860.1850.6051.1.1.205223,246

(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
00.410.7352.660.340.813bo9A GO:0003824 GO:0004318 GO:0016491 GO:0018580 GO:0055114
10.400.8850.980.250.904q4kA GO:0000166 GO:0003824 GO:0018580 GO:0055114
20.390.8212.130.280.883bw2A GO:0000166 GO:0003824 GO:0018580 GO:0051213 GO:0055114
30.350.7242.920.300.814iqlA GO:0000166 GO:0003824 GO:0018580 GO:0055114
40.280.7353.050.280.822z6iB GO:0000166 GO:0003824 GO:0004318 GO:0016491 GO:0018580 GO:0051213 GO:0055114
50.260.7413.060.280.832gjlA GO:0003824 GO:0004497 GO:0016491 GO:0018580 GO:0055114
60.250.7093.090.180.814cw5B GO:0000166 GO:0003824 GO:0004314 GO:0008152 GO:0016740 GO:0018580 GO:0055114
70.210.5763.900.170.691zfjA GO:0000166 GO:0003824 GO:0003938 GO:0006164 GO:0006177 GO:0016491 GO:0046872 GO:0055114
80.160.5813.680.170.691nf7A GO:0000166 GO:0003677 GO:0003723 GO:0003824 GO:0003938 GO:0005634 GO:0005737 GO:0005778 GO:0005829 GO:0006164 GO:0006177 GO:0009168 GO:0016020 GO:0016491 GO:0046651 GO:0046872 GO:0051289 GO:0055114 GO:0060041 GO:0070062 GO:0071353
90.150.5222.730.190.581b3oA GO:0000166 GO:0003677 GO:0003723 GO:0003824 GO:0003938 GO:0005634 GO:0005737 GO:0005778 GO:0005829 GO:0006164 GO:0006177 GO:0009168 GO:0016020 GO:0016491 GO:0046651 GO:0046872 GO:0051289 GO:0055114 GO:0060041 GO:0070062 GO:0071353
100.140.5733.650.180.674mz1C GO:0000166 GO:0003824 GO:0003938 GO:0006164 GO:0006177 GO:0016491 GO:0046872 GO:0055114
110.130.3844.470.080.494qq3A GO:0000166 GO:0003824 GO:0003938 GO:0006164 GO:0006177 GO:0009152 GO:0016491 GO:0046872 GO:0055114
120.120.5613.280.170.651nfbA GO:0000166 GO:0003677 GO:0003723 GO:0003824 GO:0003938 GO:0005634 GO:0005737 GO:0005778 GO:0005829 GO:0006164 GO:0006177 GO:0009168 GO:0016020 GO:0016491 GO:0046651 GO:0046872 GO:0051289 GO:0055114 GO:0060041 GO:0070062 GO:0071353
130.120.5393.570.170.634avfD GO:0000166 GO:0003824 GO:0003938 GO:0005524 GO:0006164 GO:0006177 GO:0016491 GO:0046872 GO:0055114
140.110.5533.670.190.651vrdA GO:0000166 GO:0003824 GO:0003938 GO:0006164 GO:0006177 GO:0016491 GO:0046872 GO:0055114
150.070.4913.090.220.562cdh0
160.070.5393.430.150.632a1yA GO:0003824 GO:0003920 GO:0004152 GO:0006163 GO:0006207 GO:0016491 GO:0055114 GO:1902560
170.070.5823.590.170.681jr1B GO:0000166 GO:0003824 GO:0003938 GO:0005634 GO:0005737 GO:0006164 GO:0006177 GO:0016491 GO:0046872 GO:0055114
180.070.6034.090.150.734af0A GO:0000166 GO:0003824 GO:0003938 GO:0005737 GO:0006164 GO:0006177 GO:0016491 GO:0046872 GO:0055114
190.070.5853.830.150.694z0gB GO:0000166 GO:0003824 GO:0003938 GO:0005737 GO:0005829 GO:0006164 GO:0006177 GO:0016491 GO:0046872 GO:0055114
200.070.5743.520.180.675ahmA GO:0000166 GO:0003824 GO:0003938 GO:0005524 GO:0006164 GO:0006177 GO:0016491 GO:0046872 GO:0055114
210.070.5243.730.150.613ffsB GO:0003824 GO:0003938 GO:0005737 GO:0006164 GO:0006177 GO:0016491 GO:0046872 GO:0055114
220.070.5823.580.140.684z87A GO:0000166 GO:0003824 GO:0003938 GO:0005737 GO:0005829 GO:0006164 GO:0006177 GO:0016491 GO:0046872 GO:0055114


Consensus prediction of GO terms
 
Molecular Function GO:0018580 GO:0000166 GO:0004318 GO:0051213
GO-Score 0.90 0.83 0.57 0.56
Biological Processes GO:0055114
GO-Score 0.90
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.