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I-TASSER results for job id Rv0826

[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
10.08 4 2y02A 2CV Rep, Mult 224,227,246,250,253
20.08 4 1ji5A FE Rep, Mult 130,155
30.04 2 1n95B HFP Rep, Mult 99,102,151,153,154,157,197,222,286
40.02 1 2okxB GOL Rep, Mult 156,159,160,222,225,226,229
50.02 1 1bk5B CO Rep, Mult 67,115
60.02 1 3cz3B NUC Rep, Mult 82,84
70.02 1 1g6iA UUU Rep, Mult 136,137,140,174,180
80.02 1 3c68A BMA Rep, Mult 94,145,147,154
90.02 1 2wy2A PO3 Rep, Mult 218,286
100.02 1 3o0rC CA Rep, Mult 140,143
110.02 1 5jreD ADE Rep, Mult 194,256
120.02 1 2q6qA CO Rep, Mult 204,208
130.02 1 1dogA NOJ Rep, Mult 203,204,205,341,347
140.02 1 1dl2A UUU Rep, Mult 133,136,139,170,174,178
150.02 1 3c72B CX1 Rep, Mult 99,100,102,153,156,216,218,219,221,222,287,290
160.02 1 3c67B GLC Rep, Mult 218,221,222,225
170.02 1 1g6iA DMJ Rep, Mult 98,99,100,157,161
180.02 1 1rcsB TRP Rep, Mult 173,174

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
10.0601js4A0.5104.680.0950.6813.2.1.4NA
20.0601lf6A0.5625.060.0710.7813.2.1.3NA
30.0601f1sA0.5175.190.0420.7124.2.2.1NA
40.0601hcuB0.5555.180.0440.7613.2.1.113NA
50.0601j0mA0.5274.440.0780.6904.2.2.12199
60.0602qnoA0.5464.410.0490.7043.2.1.4228
70.0601fo2A0.5085.090.0480.7073.2.1.113NA
80.0601i8qA0.5175.060.0380.7074.2.2.1139,147
90.0601ksdA0.5055.170.0490.6923.2.1.494,104
100.0602vn7A0.5205.280.0840.7553.2.1.3NA
110.0602ri9B0.5384.860.0540.7243.2.1.113272
120.0601ft1B0.5184.680.0810.6952.5.1.58,2.5.1.-NA
130.0601l2aE0.5464.880.0420.7463.2.1.4152,203
140.0601fp3A0.5474.760.0590.7215.1.3.899,186
150.0601ia7A0.5124.960.0410.6903.2.1.4NA
160.0601ut9A0.5495.260.0480.7783.2.1.4NA
170.0601hzfA0.5653.470.1050.6553.4.21.43NA
180.0601clcA0.5314.900.0370.7183.2.1.4NA
190.0602sqcA0.5364.120.0570.6695.4.99.17NA

(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
00.200.8802.020.110.944fxgB GO:0001849 GO:0002376 GO:0004252 GO:0004866 GO:0005576 GO:0005615 GO:0005886 GO:0006508 GO:0006954 GO:0006956 GO:0006958 GO:0010951 GO:0030449 GO:0045087 GO:0070062 GO:0072562 GO:2000427
10.130.7493.550.060.893cu7B GO:0000187 GO:0001701 GO:0002376 GO:0004866 GO:0005102 GO:0005576 GO:0005579 GO:0005615 GO:0006935 GO:0006950 GO:0006954 GO:0006956 GO:0006957 GO:0006958 GO:0007166 GO:0007186 GO:0008009 GO:0010575 GO:0010760 GO:0010951 GO:0019835 GO:0030449 GO:0045087 GO:0045766 GO:0060326 GO:0070062 GO:0090197 GO:0098779
20.120.7373.450.060.875hccA GO:0000187 GO:0001701 GO:0002376 GO:0004866 GO:0005102 GO:0005576 GO:0005579 GO:0005615 GO:0006935 GO:0006950 GO:0006954 GO:0006956 GO:0006957 GO:0006958 GO:0007166 GO:0007186 GO:0008009 GO:0010575 GO:0010760 GO:0010951 GO:0019835 GO:0030449 GO:0045087 GO:0045766 GO:0060326 GO:0070062 GO:0090197 GO:0098779
30.120.7403.040.060.852a73B GO:0001798 GO:0001934 GO:0001970 GO:0002376 GO:0002507 GO:0004252 GO:0004866 GO:0005102 GO:0005576 GO:0005615 GO:0005886 GO:0006508 GO:0006629 GO:0006631 GO:0006954 GO:0006955 GO:0006956 GO:0006957 GO:0006958 GO:0007165 GO:0007186 GO:0007596 GO:0008289 GO:0010575 GO:0010828 GO:0010866 GO:0010884 GO:0010951 GO:0030449 GO:0031715 GO:0032026 GO:0032355 GO:0032570 GO:0043627 GO:0045087 GO:0045745 GO:0045766 GO:0048037 GO:0048639 GO:0050766 GO:0050776 GO:0051384 GO:0070062 GO:0070374 GO:0072562 GO:2000427
40.090.6813.660.040.822pn5A GO:0004866 GO:0005576 GO:0005615 GO:0010951
50.090.6653.590.050.794lnvB GO:0004866 GO:0005576 GO:0005615 GO:0010951
60.070.5894.260.060.734acqC GO:0001869 GO:0002020 GO:0002576 GO:0004866 GO:0004867 GO:0005096 GO:0005102 GO:0005576 GO:0005615 GO:0005829 GO:0007597 GO:0010466 GO:0010951 GO:0019838 GO:0019899 GO:0019959 GO:0019966 GO:0022617 GO:0030414 GO:0031093 GO:0043120 GO:0043547 GO:0048306 GO:0048863 GO:0051056 GO:0070062 GO:0072562
70.070.5723.890.100.684xamC GO:0001849 GO:0002376 GO:0004252 GO:0004866 GO:0005576 GO:0005615 GO:0005886 GO:0006508 GO:0006954 GO:0006956 GO:0006958 GO:0010951 GO:0030449 GO:0045087 GO:0070062 GO:0072562 GO:2000427
80.070.4975.420.100.704ziqA GO:0004866 GO:0005886 GO:0010951 GO:0016020 GO:0031362
90.070.5113.260.080.591qqfA GO:0001934 GO:0002376 GO:0002507 GO:0004866 GO:0005576 GO:0005615 GO:0006629 GO:0006631 GO:0006935 GO:0006954 GO:0006956 GO:0006957 GO:0006958 GO:0007596 GO:0008289 GO:0010828 GO:0010866 GO:0010884 GO:0010951 GO:0031715 GO:0032026 GO:0032355 GO:0032570 GO:0043627 GO:0045087 GO:0045745 GO:0048037 GO:0048639 GO:0051384 GO:0070374
100.070.4675.430.070.684rtdA GO:0004866 GO:0005886 GO:0010951 GO:0016020 GO:0031362
110.060.5004.130.100.635bp8A GO:0003824
120.060.2897.190.060.513pvmB GO:0004866 GO:0005576 GO:0005615 GO:0006954 GO:0006956 GO:0010951 GO:0046872
130.060.3014.010.040.382c2lA GO:0000151 GO:0000209 GO:0001664 GO:0004842 GO:0005634 GO:0005654 GO:0005737 GO:0005783 GO:0005886 GO:0006281 GO:0006457 GO:0006511 GO:0006515 GO:0006974 GO:0016567 GO:0016874 GO:0019899 GO:0019900 GO:0030018 GO:0030544 GO:0030579 GO:0030674 GO:0030911 GO:0030968 GO:0031072 GO:0031371 GO:0031398 GO:0031625 GO:0031647 GO:0031943 GO:0032091 GO:0032436 GO:0034450 GO:0036503 GO:0042405 GO:0042787 GO:0042803 GO:0043161 GO:0045111 GO:0046332 GO:0051443 GO:0051604 GO:0051787 GO:0051865 GO:0051879 GO:0061630 GO:0070062 GO:0070534 GO:0071218 GO:0090035 GO:1904264
140.060.2775.960.060.433ugvF GO:0003824 GO:0008152 GO:0009063 GO:0046872
150.060.2667.270.030.472e4zA GO:0001640 GO:0001642 GO:0004871 GO:0004930 GO:0005246 GO:0005516 GO:0005791 GO:0005794 GO:0005886 GO:0005887 GO:0007165 GO:0007186 GO:0007196 GO:0007608 GO:0007611 GO:0009986 GO:0014050 GO:0016020 GO:0016021 GO:0016595 GO:0030165 GO:0030424 GO:0030425 GO:0032279 GO:0042734 GO:0042803 GO:0043025 GO:0043195 GO:0043198 GO:0043234 GO:0043679 GO:0045202 GO:0045211 GO:0048306 GO:0048786 GO:0050896 GO:0051966
160.060.2716.540.040.455cerA GO:0004180 GO:0004185 GO:0006508 GO:0009002 GO:0016787
170.060.1594.450.040.212o03A GO:0003677 GO:0003700 GO:0005737 GO:0005886 GO:0006351 GO:0006355 GO:0008270 GO:0010043 GO:0042803 GO:0045893 GO:0046872
180.060.1614.770.020.224v6wCT GO:0000022 GO:0003735 GO:0005622 GO:0005840 GO:0006412 GO:0007052 GO:0022625 GO:0051298


Consensus prediction of GO terms
 
Molecular Function GO:0008236 GO:0004175 GO:0004866 GO:0042379 GO:0005125 GO:0001848 GO:0001846
GO-Score 0.59 0.59 0.51 0.47 0.47 0.40 0.40
Biological Processes GO:2000425 GO:0050766 GO:0010951 GO:0043009 GO:0043406 GO:0002689 GO:0010758 GO:0098780 GO:0090196 GO:0032147 GO:0000423 GO:0032722 GO:0050715 GO:0006958 GO:0030449 GO:0006957 GO:0010575 GO:0045766 GO:0007186
GO-Score 0.59 0.59 0.51 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.46 0.46 0.33 0.33 0.33 0.33
Cellular Component GO:0005615 GO:0005887 GO:0046930 GO:0098797 GO:0070062
GO-Score 0.51 0.47 0.47 0.47 0.46

(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.