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I-TASSER results for job id Rv3863

[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
10.10 5 2ff4A III Rep, Mult 57,58,68,69,70,71,72,91,92
20.06 3 3elvA SO4 Rep, Mult 57,71,72
30.04 2 1t5sA CA Rep, Mult 270,271,272,273,275
40.04 2 1xk0A NO Rep, Mult 37,40
50.02 1 4xk8L CLA Rep, Mult 270,295
60.02 1 1k9zA ZN Rep, Mult 277,324
70.02 1 2h88C UNL Rep, Mult 16,20
80.02 1 3ar7A PTY Rep, Mult 91,95,99
90.02 1 3fofC NUC Rep, Mult 265,267
100.02 1 1g6gB III Rep, Mult 57,68,69,70,71,72,91,92,95,100,117
110.02 1 1hsbA ALA Rep, Mult 44,219
120.02 1 5l1gB GYB Rep, Mult 298,299
130.02 1 3poaA ZN Rep, Mult 108,128
140.02 1 3ar3A PTY Rep, Mult 34,37,41,45,105
150.02 1 4jcbT BCL Rep, Mult 268,272
160.02 1 3fyeD HEA Rep, Mult 9,13
170.02 1 5kutA MG Rep, Mult 71,206

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
10.0601efgA0.3237.310.0370.5593.6.5.3NA
20.0601qhaA0.3596.580.0400.5742.7.1.1NA
30.0601y2mB0.3686.800.0570.6004.3.1.24NA
40.0601ea0A0.3117.290.0400.5561.4.1.13NA
50.0602vkzG0.3586.830.0650.5872.3.1.38,3.1.2.14NA
60.0602qtcB0.3357.610.0390.6071.2.4.196,205
70.0601eloA0.3227.170.0540.5593.6.5.3NA
80.0601xnyA0.3496.650.0860.5646.4.1.352
90.0603b8eC0.3556.400.0630.5643.6.3.9221,242
100.0602hg4C0.3747.000.0470.6252.3.1.9497,122
110.0602pffD0.3926.300.0340.6102.3.1.86NA
120.0601l8aA0.3327.590.0390.6021.2.4.1NA
130.0601xnvA0.3506.630.0860.5616.4.1.3122
140.0601mo7A0.1686.120.0440.2603.6.3.9NA
150.0601darA0.3277.300.0460.5713.6.5.3NA
160.0603ixzA0.3616.460.0500.5773.6.3.10NA
170.0603hmjA0.3906.390.0540.6152.3.1.86NA
180.0602vdcF0.3507.150.0530.6051.4.1.13NA
190.0602nztA0.3316.690.0530.5362.7.1.1NA

(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
00.100.7044.430.070.903jd8A GO:0001618 GO:0004872 GO:0004888 GO:0005319 GO:0005576 GO:0005635 GO:0005764 GO:0005765 GO:0005768 GO:0005783 GO:0005794 GO:0005886 GO:0005887 GO:0006486 GO:0006629 GO:0006897 GO:0006914 GO:0007041 GO:0007165 GO:0007628 GO:0008202 GO:0008203 GO:0008206 GO:0015248 GO:0015485 GO:0016020 GO:0016021 GO:0016032 GO:0016242 GO:0030301 GO:0031579 GO:0031902 GO:0031982 GO:0033344 GO:0042493 GO:0042632 GO:0045121 GO:0046686 GO:0046718 GO:0048471 GO:0060548 GO:0070062 GO:0071383 GO:0071404 GO:0090150 GO:2000189
10.070.5315.240.040.713d9bA GO:0005215 GO:0005886 GO:0005887 GO:0006810 GO:0006855 GO:0015238 GO:0015307 GO:0016020 GO:0016021 GO:0042493 GO:0042802 GO:0046618
20.070.5265.320.070.722v50D GO:0005215 GO:0005886 GO:0006810 GO:0006855 GO:0015238 GO:0016020 GO:0016021 GO:0046677
30.070.5285.240.050.713nogA GO:0005215 GO:0005886 GO:0005887 GO:0006810 GO:0006855 GO:0015238 GO:0015307 GO:0016020 GO:0016021 GO:0042493 GO:0042802 GO:0046618
40.070.5165.210.060.703w9iF GO:0005215 GO:0005886 GO:0006810 GO:0006855 GO:0015238 GO:0016020 GO:0016021 GO:0046677
50.070.5215.200.050.714mt1A GO:0005215 GO:0006810 GO:0016020 GO:0016021
60.070.5125.320.080.714dnrA GO:0005215 GO:0005375 GO:0005507 GO:0005886 GO:0006810 GO:0006811 GO:0006812 GO:0006825 GO:0006878 GO:0008324 GO:0010272 GO:0010273 GO:0015080 GO:0015673 GO:0015679 GO:0016020 GO:0016021 GO:0046688 GO:0060003 GO:1902601
70.070.4935.470.060.694k0eC GO:0005215 GO:0006810 GO:0006812 GO:0008324 GO:0016020 GO:0016021 GO:0098655
80.070.4995.380.070.704k0eA GO:0005215 GO:0006810 GO:0006812 GO:0008324 GO:0016020 GO:0016021 GO:0098655
90.070.4805.220.070.664k0eB GO:0005215 GO:0006810 GO:0006812 GO:0008324 GO:0016020 GO:0016021 GO:0098655
100.060.2576.000.090.393wxvA GO:0004872 GO:0005886 GO:0006629 GO:0006631 GO:0007186 GO:0009755 GO:0010633 GO:0010719 GO:0010906 GO:0016020 GO:0016021 GO:0019216 GO:0019395 GO:0019901 GO:0030308 GO:0031226 GO:0033210 GO:0033211 GO:0042593 GO:0042802 GO:0046426 GO:0046427 GO:0046628 GO:0046872 GO:0046982 GO:0055100 GO:0097003 GO:1901223
110.060.2676.880.030.444i0wD GO:0004252 GO:0006508 GO:0008233 GO:0008236 GO:0016787
120.060.2596.510.030.405en5C GO:0005215 GO:0005886 GO:0005887 GO:0006810 GO:0006855 GO:0015238 GO:0015307 GO:0016020 GO:0016021 GO:0042493 GO:0042802 GO:0046618
130.060.2387.320.050.421vknA GO:0003942 GO:0005737 GO:0006526 GO:0008652 GO:0016491 GO:0016620 GO:0046983 GO:0051287 GO:0055114
140.060.2096.280.040.321texD GO:0016740
150.060.2146.130.050.333bwwA GO:0046872
160.060.2225.630.030.324r86B GO:0005215 GO:0006810 GO:0016020 GO:0016021
170.060.1946.560.040.313f7jA GO:0016491 GO:0043892 GO:0055114
180.060.2196.020.040.342fi7A GO:0009297 GO:0043683 GO:0046903


Consensus prediction of GO terms
 
Molecular Function GO:0022857 GO:0090484
GO-Score 0.48 0.48
Biological Processes GO:0055085 GO:0015893
GO-Score 0.48 0.48
Cellular Component GO:0031226 GO:0016021
GO-Score 0.44 0.32

(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.