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I-TASSER results for job id Rv3438

[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
10.46 16 3f97A GD7 Rep, Mult 50,51,53,58,121,122,123,202,203
20.05 2 3fnbA MG Rep, Mult 195,196,197,198,201
30.03 1 1eb9A HBA Rep, Mult 189,192,215,269

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
10.2292ocgA0.5932.230.1580.6573.1.-.-118,124,128,167,174,182,194
20.2021auoA0.5852.390.1200.6573.1.1.1174
30.1881i6wB0.5302.740.1580.6113.1.1.3174
40.1802h1iA0.5493.020.1240.6573.1.1.161,148,205
50.1803cn7A0.5712.460.1160.6433.1.1.1174
60.1431fj2A0.5842.880.1300.6753.1.4.39NA
70.1401jjfA0.6323.220.1260.7503.2.1.860
80.1193gbsA0.4653.450.0950.5683.1.1.74174
90.1093esbA0.4773.940.0830.6043.1.1.74174
100.0891dinA0.6112.680.1550.7043.1.1.45174
110.0663dcnA0.4703.790.0750.5863.1.1.74174
120.0601jjiA0.6362.710.1570.7293.1.1.1NA
130.0601crlA0.6823.400.0980.8293.1.1.3NA
140.0601lnsA0.6723.920.1020.8613.4.14.11174
150.0602c7bA0.6592.620.1810.7463.1.1.1178
160.0601z68A0.6323.090.1560.7463.4.21.-174
170.0601r9mB0.6373.460.1140.7713.4.14.5174
180.0602gbcA0.6383.400.1200.7683.4.14.5,3.4.15.5174
190.0603g0bB0.6383.070.1150.7543.4.14.5NA
200.0601cleA0.6823.410.0830.8323.1.1.3NA
210.0602ecfA0.6373.010.1710.7503.4.14.5174
220.0601c7jA0.6923.760.1150.8683.1.1.-72
230.0601qz3A0.6452.900.1670.7503.1.1.1NA
240.0603f98A0.7563.140.1530.8823.1.1.4743,115,165
250.0601eveA0.7063.650.0770.8753.1.1.7NA
260.0601k4yA0.6973.550.1190.8573.1.1.1NA
270.0601aknA0.7053.710.1170.8753.1.1.13,3.1.1.3NA
280.0601mx9D0.7033.610.1220.8683.1.1.1NA
290.0601gz7C0.6833.310.1060.8253.1.1.3236
300.0603k2iA0.6532.880.1330.7543.1.2.2NA

(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
00.370.8321.480.190.884eb0A GO:0003847 GO:0016042 GO:0016787 GO:0050525
10.340.8221.680.180.881jfrA
20.330.8251.610.180.883visA GO:0003847 GO:0015996 GO:0016042 GO:0046872 GO:0047746
30.320.8082.080.170.884wfiA GO:0003847 GO:0016042 GO:0046872
40.310.7563.140.150.883f98A GO:0003847 GO:0005543 GO:0005576 GO:0005615 GO:0005737 GO:0006629 GO:0016042 GO:0016787 GO:0016788 GO:0034362 GO:0034374 GO:0034440 GO:0034441 GO:0047499 GO:0050729 GO:0090026
50.290.8291.690.180.884cg3A GO:0003847 GO:0015996 GO:0016042 GO:0016787 GO:0047746 GO:0050525
60.260.5762.480.180.651hkhA GO:0003824 GO:0004601 GO:0098869
70.260.5732.520.110.644ke6E GO:0016787 GO:0047372 GO:0052689
80.250.5872.620.130.671q0rA GO:0016787 GO:0017000 GO:0052689
90.220.6222.810.150.713fcxB GO:0005737 GO:0005788 GO:0016023 GO:0016787 GO:0016788 GO:0018738 GO:0031410 GO:0046294 GO:0047374 GO:0052689 GO:0070062 GO:1901687
100.210.6312.400.190.702o2gA GO:0016787
110.150.6192.600.180.703pf8A GO:0016787
120.100.6022.940.150.693fnbA GO:0004252 GO:0006508
130.070.6382.450.180.723f67A GO:0016787
140.070.6263.090.110.743fakA GO:0008152 GO:0016787
150.070.6252.740.170.723e4dA GO:0016787 GO:0018738 GO:0046294 GO:0046872 GO:0052689
160.070.6282.710.170.723i6yA GO:0016787 GO:0018738 GO:0046294 GO:0052689
170.070.6062.720.170.704opmA GO:0004806 GO:0016787
180.070.6143.290.140.744b6gA GO:0016787 GO:0018738 GO:0046294 GO:0052689
190.070.6242.720.150.713ls2A GO:0016787 GO:0018738 GO:0046294 GO:0052689
200.070.5902.720.120.683wmrA GO:0006508 GO:0008233 GO:0016787
210.070.6012.840.110.704i3fA GO:0016787
220.070.5752.730.120.654lheA GO:0016787 GO:0047372 GO:0052689
230.070.5782.500.180.653heaA GO:0003824 GO:0004064 GO:0004601 GO:0016491 GO:0016787 GO:0055114 GO:0098869
240.070.5883.090.140.703fcyA


Consensus prediction of GO terms
 
Molecular Function GO:0003847 GO:0046872 GO:0050525 GO:0047746 GO:0047499 GO:0005543
GO-Score 0.80 0.54 0.37 0.33 0.30 0.30
Biological Processes GO:0016042 GO:0015996 GO:0034440 GO:0034374 GO:0034441 GO:0090026 GO:0050729
GO-Score 0.80 0.33 0.30 0.30 0.30 0.30 0.30
Cellular Component GO:0005737 GO:0034362
GO-Score 0.30 0.30

(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.