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I-TASSER results for job id Rv0225

[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 3 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
10.60 79 3s28G UDP Rep, Mult 21,22,25,189,205,206,207,212,237,263,264,269,286,289,290,291,294
20.16 23 2qzsA GLC Rep, Mult 22,23,124,125,159,182,211,286,287,288,289,290
30.08 15 2iw1A U2F Rep, Mult 21,22,23,25,26,124,159,205,211,212,237,238,264,265,269,286,287,289,290,291,294
40.06 13 3s27B FRU Rep, Mult 13,19,20,21,22,23,24,124,207
50.02 6 2g9vA PO4 Rep, Mult 20,22,207,211,212,294
60.01 3 3okaB GDD Rep, Mult 207,212,236,237,263,264,266,269,291,294
70.00 1 3l01A MTT Rep, Mult 130,137,139,140,141,142,143,144,147,148,151
80.00 1 3cejB AVF Rep, Mult 321,322,337,340
90.00 1 2bisA GLC Rep, Mult 132,134,135
100.00 1 2bisC GLC Rep, Mult 76,132,134,135
110.00 1 3c4qA MG Rep, Mult 273,274,276,300

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
10.3202gejA0.8013.110.2080.9112.4.1.5721,266,299
20.2982r4uA0.7963.270.2120.9302.4.1.2122,99,206,212,284,289,306,312
30.1051o6cA0.6654.330.0990.8495.1.3.14182,323
40.1053dzcA0.6904.200.1240.8705.1.3.14NA
50.1043dzcB0.6874.320.1170.8725.1.3.14287,306
60.0601e1yA0.8203.520.1420.9662.4.1.1207,212
70.0601bgtA0.6194.390.0790.7862.4.1.27NA
80.0601rzuB0.7613.670.1700.9242.4.1.2122,182,289,312
90.0601f0kB0.6104.770.1340.8152.4.1.22716,20,27,290
100.0602vg8A0.6954.820.0800.9222.4.1.21827,294
110.0602b3xA0.4186.580.0570.6774.2.1.3NA
120.0602ipyA0.4366.700.0380.7114.2.1.3122
130.0602c1zA0.6884.580.1160.8982.4.1.115209,289,294
140.0602vsfA0.4955.700.0910.7243.6.4.12214,243
150.0603beoA0.6824.470.1320.8725.1.3.14271
160.0602vkzG0.4476.160.0300.6802.3.1.38,3.1.2.14NA
170.0602uv8G0.4496.140.0330.6802.3.1.86NA
180.0602is4B0.4386.140.0740.6593.6.1.-NA
190.0601fa9A0.8223.370.1340.9582.4.1.1207,212
200.0601y8zA0.6864.040.1020.8542.4.1.26NA
210.0605acnA0.4146.350.0510.6354.2.1.3369
220.0601ixyA0.6204.450.0800.7862.4.1.27NA
230.0602is6A0.4436.010.0830.6643.6.4.12NA
240.0602r60A0.6595.070.1380.9172.4.1.14160,354

(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
00.500.8103.120.200.942bisA GO:0004373
10.470.8392.730.210.933mboE GO:0000166 GO:0016740 GO:0016757 GO:0071793
20.390.7853.170.210.923okaA GO:0006629 GO:0008654 GO:0009247 GO:0016740 GO:0016757 GO:0033164 GO:0043750 GO:0046488 GO:0097502
30.380.7943.640.160.934pqgA GO:0005737 GO:0005886 GO:0016020 GO:0016740 GO:0016757
40.370.7952.820.150.902iv7A GO:0008919 GO:0009103 GO:0009244 GO:0016740 GO:0016757
50.360.7393.310.210.882xa2A GO:0005975 GO:0006006 GO:0016740 GO:0016757
60.350.7422.930.150.844xywA GO:0009103 GO:0009243 GO:0016740 GO:0016757
70.340.7503.920.170.925e9tA GO:0005737 GO:0005886 GO:0016020 GO:0016740 GO:0016757
80.330.6683.940.170.824nc9C GO:0004377 GO:0005886 GO:0006629 GO:0008654 GO:0009247 GO:0009405 GO:0016020 GO:0016021 GO:0016740 GO:0016757 GO:0043750 GO:0046488 GO:0097502
90.320.7963.270.210.933guhA GO:0004373 GO:0005829 GO:0005978 GO:0006974 GO:0009011 GO:0016740 GO:0016757 GO:0033201
100.300.8812.680.160.983s27H GO:0001666 GO:0005829 GO:0005985 GO:0006970 GO:0009409 GO:0009413 GO:0009414 GO:0009506 GO:0009744 GO:0009749 GO:0010555 GO:0016157 GO:0016740 GO:0016757 GO:0046686 GO:0072708
110.260.8183.280.150.944wacA GO:0016740 GO:0016757 GO:0047265
120.260.7044.750.140.944hlnA GO:0004373 GO:0009501 GO:0009507 GO:0016757 GO:0019252
130.230.5634.360.140.683c48A GO:0000287 GO:0008375 GO:0010125 GO:0016740 GO:0016757 GO:0046872
140.170.8153.650.150.994rbnA GO:0005985 GO:0016157 GO:0016740 GO:0016757
150.160.7903.490.180.953vueA GO:0004373 GO:0009501 GO:0009507 GO:0009536 GO:0016740 GO:0016757 GO:0019252 GO:0033840
160.140.7773.280.130.903oy2A
170.120.7193.960.180.884nc9A GO:0004377 GO:0005886 GO:0006629 GO:0008654 GO:0009247 GO:0009405 GO:0016020 GO:0016021 GO:0016740 GO:0016757 GO:0043750 GO:0046488 GO:0097502
180.100.6595.070.140.922r60A GO:0005985 GO:0016157
190.090.6524.460.140.844nesA GO:0005737 GO:0008761 GO:0016853
200.070.4753.620.130.564zj8A GO:0004373 GO:0004871 GO:0004930 GO:0005886 GO:0005887 GO:0007165 GO:0007186 GO:0007218 GO:0007268 GO:0007631 GO:0008188 GO:0016020 GO:0016021 GO:0016499 GO:0017046 GO:0032870 GO:0042277 GO:0045187 GO:0051480 GO:1901652


Consensus prediction of GO terms
 
Molecular Function GO:0004373 GO:0000166 GO:0043750 GO:0033164 GO:0008919
GO-Score 0.50 0.47 0.39 0.39 0.37
Biological Processes GO:0071793 GO:0009247 GO:0097502 GO:0008654 GO:0046488 GO:0009244
GO-Score 0.47 0.39 0.39 0.39 0.39 0.37
Cellular Component GO:0005886 GO:0005737
GO-Score 0.38 0.38

(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.