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I-TASSER results for job id Rv1125

[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 2zbaA ZBA Rep, Mult 12,13,138,272,274,329,344,346,378,380
20.06 3 4kecA 4KE Rep, Mult 24,136,138,142,143,147,328,346,378,380
30.06 3 5fanA WCA Rep, Mult 24,136,142,143,144,147,228,231,232,259,260,261,272,296,346,347,365
40.02 1 3sngA ZN Rep, Mult 120,138,142
50.02 1 1uduB MG Rep, Mult 105,189
60.02 1 1vf5S III Rep, Mult 243,244
70.02 1 1xl8B MPD Rep, Mult 234,286,289,290,293
80.02 1 1n38A CH1 Rep, Mult 236,237,257,258,259,260
90.02 1 2v0nA C2E Rep, Mult 223,226,228
100.02 1 3qoqD NUC Rep, Mult 209,217
110.02 1 2y6pC MG Rep, Mult 31,142
120.02 1 3b2sA B2S Rep, Mult 19,22,113,138,198,274,346,377,379
130.02 1 1f4nB CA Rep, Mult 138,142
140.02 1 3fp0A SWE Rep, Mult 214,215,407
150.02 1 1xl7B MPD Rep, Mult 41,44,45,48
160.02 1 3d6aA MG Rep, Mult 253,254
170.02 1 2xr7A MLC Rep, Mult 221,229,231,232,233,234

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
10.0922bghA0.6783.870.0880.8212.3.1.160NA
20.0601b5sA0.3584.220.1080.4422.3.1.12NA
30.0603b8kA0.3494.370.0920.4402.3.1.12403
40.0601ciaA0.3553.970.0510.4272.3.1.28NA
50.0601ybeA0.3566.540.0560.5632.4.2.11385
60.0601q23B0.3613.960.0500.4352.3.1.28NA
70.0601n1hA0.3537.060.0370.5942.7.7.4849,167
80.0602z8yD0.3607.570.0690.6261.2.7.4,1.2.99.2137
90.0601q6xA0.6254.420.0550.7902.3.1.6NA
100.0601xl7B0.5874.700.0750.7662.3.1.137NA
110.0601t7lA0.3427.090.0600.5752.1.1.14NA
120.0603cf4A0.3697.060.0660.6211.2.99.2NA
130.0601bf2A0.3576.770.0560.5853.2.1.68NA
140.0602ihwA0.3574.030.1440.4322.3.1.168138
150.0601jqkF0.3607.440.0510.6231.2.99.2NA
160.0603i39X0.3587.500.0470.6261.2.99.2137,381
170.0602debA0.6084.560.0900.7782.3.1.21NA
180.0602ii4A0.3584.180.1520.4402.3.1.168260,346,366
190.0603b9jC0.3017.120.0300.5101.17.3.2,1.17.1.4NA
200.0601eadA0.3554.420.1300.4422.3.1.12NA

(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
00.250.8322.120.120.881q9jB GO:0006629 GO:0008374 GO:0008610 GO:0016740 GO:0016746 GO:0016747 GO:0071770
10.160.7983.940.100.953fp0A GO:0016740
20.150.6984.590.110.912jgpA GO:0003824 GO:0008152 GO:0009058 GO:0016788 GO:0016874 GO:0017000 GO:0031177
30.150.7703.480.130.914jn3B GO:0003824 GO:0008152 GO:0031177
40.140.7404.080.120.914zxjA GO:0000166 GO:0003824 GO:0005524 GO:0005829 GO:0005886 GO:0008152 GO:0009058 GO:0009239 GO:0009366 GO:0016740 GO:0016779 GO:0016788 GO:0016874 GO:0031177 GO:0043041 GO:0047527
50.120.7104.480.120.924tx3B GO:0003824 GO:0008152 GO:0009058 GO:0016788 GO:0016874 GO:0031177
60.110.6994.430.070.891l5aA GO:0016880 GO:0019290
70.110.7094.470.090.912vsqA GO:0003824 GO:0008152 GO:0009058 GO:0016788 GO:0016874 GO:0017000 GO:0030435 GO:0031177
80.060.3543.750.100.422i9dA GO:0008811 GO:0016740
90.060.3306.840.070.545d6jA GO:0003824 GO:0008152 GO:0016874
100.060.3397.100.050.564qflA GO:0043190 GO:0055085
110.060.3276.680.040.513e7wA GO:0000166 GO:0003824 GO:0005524 GO:0005737 GO:0008152 GO:0016874 GO:0016876 GO:0047473 GO:0070395
120.060.3186.850.040.524g36B GO:0000166 GO:0003824 GO:0004497 GO:0005524 GO:0005777 GO:0008152 GO:0008218 GO:0016491 GO:0046872 GO:0047077 GO:0055114
130.060.2987.210.030.504d56A GO:0003824 GO:0008152
140.060.3316.520.070.522d1sA GO:0000166 GO:0003824 GO:0004497 GO:0005524 GO:0005777 GO:0008152 GO:0008218 GO:0016491 GO:0046872 GO:0047077 GO:0055114
150.060.3267.040.020.543kxwA GO:0003824 GO:0008152
160.060.3107.230.070.534dg9A GO:0000166 GO:0003824 GO:0008152
170.060.2927.240.040.504eatB GO:0003824 GO:0005524 GO:0008152 GO:0016405 GO:0016874
180.060.3127.120.040.533ahvA GO:0004553 GO:0004565 GO:0004567 GO:0005576 GO:0005975 GO:0008152 GO:0008422 GO:0016787 GO:0016798 GO:0033907 GO:0042803 GO:0042973 GO:0047668 GO:0047701 GO:0050224 GO:0080079 GO:0080083 GO:0102483 GO:1901657


Consensus prediction of GO terms
 
Molecular Function GO:0016787 GO:0016747 GO:0031177
GO-Score 0.53 0.50 0.37
Biological Processes GO:1901576 GO:0071766 GO:0044711 GO:0022607 GO:0044238
GO-Score 0.50 0.50 0.50 0.50 0.43
Cellular Component GO:0009366 GO:0005886 GO:0005829
GO-Score 0.14 0.14 0.14

(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.