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I-TASSER results for job id Rv3600c

[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
10.62 30 3bf1C PAU Rep, Mult 66,107,108,109,111,112,137,152
20.22 9 3bf1F ADP Rep, Mult 10,11,31,133,134,157,229,230
30.06 4 3bf1A PAU Rep, Mult 167,169,170,186
40.04 3 5b8hA 2PN Rep, Mult 8,9,10,11,13,132,133,134
50.04 4 4k42A CA Rep, Mult 6,249
60.01 1 2gtd0 III Rep, Mult 9,66,101,102,103,109,112,140,148,149,150,151,152,154,158,159,162,163,165,166,167,168,169,189,190,193,197,200,201,204,208,209,212
70.01 1 4a7lA CA Rep, Mult 112,131,133,249
80.01 1 2h3g0 III Rep, Mult 102,103,104,107,149,150,151,152,153,154,159,163,180,181,185,186,189,192,193,196,197,199,200,201,205,208,209,212

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
10.5003djcG0.8751.520.3550.9232.7.1.336,65,67,108,110,112,131,150,152,154,228
20.4893bf3A0.8401.820.3020.9012.7.1.336,11,65,67,108,110,112,131,151,228,249
30.4862h3gX0.8741.070.3570.8972.7.1.336,13,65,108,110,112,132,150,228,249
40.3622f9wA0.7652.600.2190.8712.7.1.336,131,155,228
50.0672aa4A0.5984.070.1500.8092.7.1.60111
60.0672aa4B0.5954.080.1470.8012.7.1.6066,111,228
70.0671woqA0.5773.660.1490.7392.7.1.63111
80.0672e2oA0.6073.880.0800.7942.7.1.1111
90.0671zc6B0.5744.400.1180.8122.7.1.596,162
100.0671xc3A0.6073.780.0980.7872.7.1.4111
110.0663eo3A0.5804.450.1360.8055.1.3.14,2.7.1.60111
120.0602i7nA0.6083.270.0780.7542.7.1.33134
130.0603f9mA0.6883.760.0900.8972.7.1.2111
140.0603cjcA0.6324.600.0780.8713.1.21.1134
150.0603enoA0.6683.880.0920.8683.4.24.57NA
160.0601q18A0.6014.480.1160.8382.7.1.2111
170.0602ewsA0.6502.880.0820.7652.7.1.336
180.0603enhA0.6703.570.0920.8463.4.24.57227
190.0602nztA0.6743.860.0910.8902.7.1.1NA
200.0602e20A0.7133.750.0970.9082.7.2.15NA
210.0602uytA0.6773.760.1060.8572.7.1.5111
220.0601bdgA0.6743.670.1220.8712.7.1.1NA
230.0602nrhB0.6182.900.1790.7212.7.1.336,113,131,134,150,228
240.0601tuuA0.7083.560.1030.8932.7.2.18,133
250.0602ivpA0.6793.470.1080.8533.4.24.5712
260.0603flcX0.6963.370.1030.8572.7.1.30111
270.0602iirJ0.6983.970.1170.9082.7.2.1NA
280.0602i7pB0.6313.690.0780.8012.7.1.33134
290.0602zf5Y0.6803.500.0790.8462.7.1.30111,152
300.0601qhaA0.7083.740.0870.9302.7.1.1111

(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
00.500.8381.850.300.903bexA GO:0000166 GO:0004594 GO:0005524 GO:0005737 GO:0015937 GO:0016301 GO:0016310 GO:0016740 GO:0043169 GO:0046872
10.480.8741.070.360.902h3gX GO:0000166 GO:0004594 GO:0005524 GO:0005737 GO:0015937 GO:0016301 GO:0016310 GO:0016740 GO:0043169 GO:0046872
20.480.8791.440.350.923djcB GO:0000166 GO:0004594 GO:0005524 GO:0005737 GO:0015937 GO:0016301 GO:0016310 GO:0016740 GO:0043169 GO:0046872
30.370.7822.460.190.884o5fA GO:0000166 GO:0004594 GO:0005524 GO:0005737 GO:0015937 GO:0016301 GO:0016310 GO:0016740
40.370.7832.570.220.892f9wA GO:0000166 GO:0004594 GO:0005524 GO:0005737 GO:0015937 GO:0016301 GO:0016310 GO:0016740 GO:0043169 GO:0046677 GO:0046872
50.330.7892.600.200.895b8hA GO:0000166 GO:0004594 GO:0005524 GO:0005737 GO:0015937 GO:0016301 GO:0016310 GO:0016740
60.200.6182.900.180.722nrhB GO:0000166 GO:0004594 GO:0005524 GO:0005737 GO:0015937 GO:0016301 GO:0016310 GO:0016740 GO:0043169 GO:0046872
70.140.5924.610.110.832qm1B GO:0004340 GO:0005737 GO:0006096 GO:0016301 GO:0016310 GO:0046872 GO:0051156
80.070.5774.390.120.811zc6B GO:0016301 GO:0016310 GO:0016740 GO:0045127 GO:0046835
90.060.3795.520.040.601yqdA GO:0000166 GO:0008270 GO:0016491 GO:0046872 GO:0055114
100.060.3595.650.060.542ebdA GO:0003824 GO:0004315 GO:0005737 GO:0006629 GO:0006631 GO:0006633 GO:0008152 GO:0016740 GO:0016746 GO:0033818
110.060.3645.370.060.571zjjB GO:0046872
120.060.3255.930.050.533frkA GO:0003824
130.060.2995.890.050.491o60A GO:0003824 GO:0005737 GO:0008152 GO:0008676 GO:0009058 GO:0009103 GO:0016740 GO:0019294
140.060.2755.330.050.413l8eA GO:0000287 GO:0005737 GO:0005829 GO:0005975 GO:0008270 GO:0009103 GO:0009244 GO:0016311 GO:0016787 GO:0016791 GO:0034200 GO:0046872 GO:0097171
150.060.2395.000.050.353vn5A GO:0000287 GO:0003676 GO:0003723 GO:0004518 GO:0004519 GO:0004523 GO:0005737 GO:0006298 GO:0006401 GO:0016070 GO:0016787 GO:0032299 GO:0043137 GO:0046872 GO:0090305 GO:0090502
160.060.2696.250.030.472f4nB GO:0016740
170.060.2375.130.080.361kn1B GO:0009507 GO:0009535 GO:0009536 GO:0009579 GO:0015979 GO:0016020 GO:0018298 GO:0030089 GO:0055114
180.060.2394.980.070.352vjtB GO:0015979 GO:0018298 GO:0030089 GO:0055114
190.060.2265.560.050.363dbjB GO:0015979 GO:0018298 GO:0030089 GO:0055114


Consensus prediction of GO terms
 
Molecular Function GO:0005524 GO:0004594 GO:0046872
GO-Score 0.95 0.95 0.92
Biological Processes GO:0015937 GO:0016310 GO:0046677
GO-Score 0.95 0.95 0.37
Cellular Component GO:0005737
GO-Score 0.95

(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.