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I-TASSER results for job id Rv3096

[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
10.14 8 4w8bA GLC Rep, Mult 130,196,197,271,295,322
20.10 6 4u5iB BXP Rep, Mult 55,130,134,196,197,297,322,350
30.04 2 2oswB NA Rep, Mult 184,186,187,189,235
40.04 2 5fihA BGC Rep, Mult 56,93,196,322,323
50.03 2 1wdsA UUU Rep, Mult 52,93,95,127,130,240,269,294,322
60.03 2 2oykB 9MR Rep, Mult 64,129,130,148,149,151,197,271,295,322
70.03 2 1qnrA MAB Rep, Mult 132,197,200,242
80.03 2 3pzmA GOL Rep, Mult 53,93,134,139,322
90.02 1 1qnqA TPT Rep, Mult 271,337,351
100.02 1 2zoxA MG Rep, Mult 91,196,240,269,294
110.02 1 2zunB CBI Rep, Mult 180,181,231,232,235
120.02 1 4ucfA GLA Rep, Mult 46,86,88,373

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
10.4791qnoA0.7551.800.1320.7993.2.1.7891,196,197,269,271,295
20.3862whjA0.6133.250.1140.7073.2.1.78196,197,269,271,295
30.3821tvnA0.5973.420.1460.7053.2.1.4196,197,269,271,295
40.3751e5jA0.6123.310.1470.7183.2.1.4196,197,269,271,295
50.3642cksB0.6113.380.1200.7233.2.1.491,196,197,269,271,295
60.3541bqcA0.6223.370.1330.7233.2.1.7891,196,197,269,295
70.1781v0nA0.5913.650.1270.7073.2.1.8197,322
80.1752g3iA0.5973.660.1310.7153.2.1.8197,322
90.0961egzA0.6003.160.1350.6993.2.1.4196,197,269,271,295
100.0831xasA0.5833.730.1260.7023.2.1.8NA
110.0791h1nA0.5973.340.1420.6913.2.1.4196,197,269,271,295
120.0631rh9A0.7462.400.1460.8153.2.1.78196,197,269,271,295
130.0603icgA0.6643.820.1250.7993.2.1.4257
140.0601xc6A0.6793.400.1140.7993.2.1.23191
150.0601gowA0.6563.910.0990.7893.2.1.23NA
160.0601myrA0.6453.690.0860.7653.2.1.147NA
170.0602e9lA0.6463.650.1080.7683.2.1.21NA
180.0601qoxA0.6483.660.1240.7683.2.1.21NA
190.0601bhgA0.6693.430.1610.7703.2.1.31NA
200.0601edgA0.6533.660.1010.7783.2.1.4196,197,269,271,295
210.0601np2A0.6483.650.1510.7653.2.1.21NA
220.0601wcgA0.6493.590.1050.7653.2.1.147NA
230.0602osxA0.6823.730.1360.8153.2.1.123291,318
240.0601b90A0.6693.540.0780.7943.2.1.2248
250.0603gnrA0.6453.670.1280.7653.2.1.21182
260.0601bglA0.6443.840.1300.7683.2.1.23NA
270.0601e1eB0.6473.710.0960.7703.2.1.2191,197
280.0602cerA0.6563.910.0960.7893.2.1.23NA
290.0601bgaA0.6463.690.1400.7683.2.1.21NA
300.0601b1yA0.6833.500.0920.7993.2.1.2248

(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
00.270.6033.920.100.732fglA GO:0000272 GO:0004553 GO:0005975 GO:0008152 GO:0016787 GO:0016798 GO:0031176 GO:0045493 GO:0046872
10.270.5803.790.100.704xv0A GO:0000272 GO:0004553 GO:0005975 GO:0008152 GO:0016787 GO:0016798 GO:0031176
20.260.7531.860.170.803zizA GO:0004553 GO:0005975 GO:0008152 GO:0016787 GO:0016798 GO:0016985
30.250.5913.950.120.733ms8A GO:0000272 GO:0004553 GO:0005975 GO:0008152 GO:0016787 GO:0016798 GO:0031176 GO:0045493
40.250.7162.230.170.773pznA GO:0004553 GO:0005975 GO:0008152 GO:0016787 GO:0016798 GO:0016985
50.250.7462.200.130.804qp0A GO:0004553 GO:0005975 GO:0008152 GO:0016787 GO:0016798 GO:0016985
60.250.6823.730.140.822osxA GO:0004553 GO:0005975 GO:0008152 GO:0016787 GO:0016798 GO:0047876
70.250.7602.420.170.824aweA GO:0004553 GO:0005975 GO:0008152 GO:0016787 GO:0016798 GO:0016985
80.240.6003.160.140.701egzA GO:0000272 GO:0004553 GO:0005576 GO:0005975 GO:0008152 GO:0008810 GO:0016787 GO:0016798 GO:0030245 GO:0030246
90.240.6113.380.120.722cksB GO:0000272 GO:0004553 GO:0005975 GO:0008152 GO:0008810 GO:0016787 GO:0016798 GO:0030245 GO:0030246 GO:0030247
100.240.7541.810.170.803wh9A GO:0004553 GO:0005576 GO:0005975 GO:0008152 GO:0016787 GO:0016798 GO:0016985 GO:0046355
110.230.6573.590.160.782c0hA GO:0004553 GO:0005975 GO:0008152 GO:0016787 GO:0016798 GO:0016985 GO:0046355
120.220.6143.570.140.724ee9A GO:0004553 GO:0005975 GO:0008152 GO:0008810 GO:0016787 GO:0016798
130.200.7462.400.150.821rh9A GO:0004553 GO:0005576 GO:0005975 GO:0008152 GO:0016787 GO:0016798 GO:0016985 GO:0046355
140.190.6623.500.130.794oozA GO:0005975 GO:0008152 GO:0016787 GO:0016798 GO:0016985
150.140.7732.840.120.851uuqA GO:0005975
160.140.6133.260.140.724xzwA GO:0000272 GO:0003860 GO:0004553 GO:0005975 GO:0008152 GO:0008810 GO:0016020 GO:0016021 GO:0016787 GO:0016798 GO:0030245 GO:0030246 GO:0030248
170.130.7551.800.130.801qnoA GO:0004553 GO:0005576 GO:0005975 GO:0008152 GO:0016787 GO:0016798 GO:0030248
180.110.6963.260.100.804uniA GO:0004565 GO:0005975 GO:0006012 GO:0008152 GO:0009341 GO:0016787 GO:0016798
190.110.6283.290.140.744xzbA GO:0003860 GO:0004553 GO:0005975 GO:0008152 GO:0016020 GO:0016021 GO:0016787 GO:0016798
200.100.6823.780.130.813lpfA GO:0004553 GO:0004566 GO:0005829 GO:0005975 GO:0008152 GO:0016787 GO:0016798 GO:0019391 GO:0043231
210.100.5973.420.150.701tvnA GO:0004553 GO:0005509 GO:0005576 GO:0005975 GO:0007155 GO:0008152 GO:0008810 GO:0016787 GO:0016798 GO:0030246
220.100.6774.130.110.824jkmA GO:0004553 GO:0005975 GO:0008152 GO:0016787 GO:0016798
230.090.6883.430.110.815dfaA GO:0004565 GO:0005975 GO:0006012 GO:0008152 GO:0009341 GO:0016787 GO:0016798 GO:0046872
240.090.6514.080.140.791eceA GO:0000272 GO:0004553 GO:0005975 GO:0008152 GO:0008810 GO:0016787 GO:0016798 GO:0030245 GO:0030246 GO:0030247
250.090.6384.060.140.774tufA GO:0000272 GO:0004553 GO:0005975 GO:0008152 GO:0008810 GO:0016787 GO:0016798 GO:0030245 GO:0030246 GO:0030247
260.070.6683.960.120.804jkkA GO:0004553 GO:0005975 GO:0008152 GO:0016787 GO:0016798
270.070.6723.710.140.795c70A GO:0004553 GO:0005975 GO:0008152 GO:0016787 GO:0016798
280.060.3377.060.050.592qgmA GO:0046677
290.060.3357.070.050.583o04A GO:0003824 GO:0006633 GO:0008152 GO:0016740 GO:0016746 GO:0016747 GO:0033817
300.060.3387.020.050.584ls8A GO:0003824 GO:0006629 GO:0006631 GO:0006633 GO:0008152 GO:0016740 GO:0016746 GO:0016747 GO:0033817
310.060.2867.100.030.504po7A GO:0001503 GO:0005634 GO:0005764 GO:0005765 GO:0005768 GO:0005769 GO:0005783 GO:0005789 GO:0005794 GO:0005829 GO:0005886 GO:0005905 GO:0006810 GO:0006895 GO:0006897 GO:0007186 GO:0007218 GO:0007275 GO:0008333 GO:0008625 GO:0009986 GO:0010008 GO:0010465 GO:0010468 GO:0014902 GO:0016020 GO:0016021 GO:0016023 GO:0016050 GO:0019899 GO:0030136 GO:0030140 GO:0030154 GO:0030379 GO:0030425 GO:0031965 GO:0032509 GO:0032580 GO:0032868 GO:0038180 GO:0043025 GO:0043231 GO:0045599 GO:0046323 GO:0048011 GO:0048227 GO:0048406 GO:0048471 GO:0051005 GO:1904037
320.060.2966.890.080.504i9eA GO:0004721 GO:0006470 GO:0016787
330.060.2355.980.030.363nxhA GO:0005886 GO:0006351 GO:0006355 GO:0016020 GO:0016021


Consensus prediction of GO terms
 
Molecular Function GO:0031176 GO:0043169 GO:0016985
GO-Score 0.60 0.54 0.44
Biological Processes GO:0045493
GO-Score 0.46
Cellular Component
GO-Score

(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.