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I-TASSER results for job id Rv0496

[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
10.31 9 1hpmA K Rep, Mult 119,120,121,124,125,126
20.08 3 1u6zA SO4 Rep, Mult 17,19,245
30.08 3 3cj9A PO4 Rep, Mult 64,65,121,122,123,124
40.07 3 4a59C AMP Rep, Mult 122,195,196,199
50.05 2 1u6zA SO4 Rep, Mult 187,269,270,271
60.02 1 3en9B TBR Rep, Mult 128,130,137,139
70.02 1 3zx2D NA Rep, Mult 64,96,121
80.02 1 4a59D AMP Rep, Mult 106,282,289,291
90.02 1 2j4rA G4P Rep, Mult 19,64,195,248,249
100.02 1 1u6zA SO4 Rep, Mult 141,142,173
110.02 1 1u6zB SO4 Rep, Mult 304
120.02 1 1u6zB SO4 Rep, Mult 24,25,33,35,39

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
10.0603hm8A0.4814.810.1140.6832.7.1.1NA
20.0601u6zB0.7863.320.1780.9083.6.1.1123,121,194,279
30.0602i7nA0.4184.460.1110.5792.7.1.33NA
40.0602e2oA0.4484.660.0700.6252.7.1.1NA
50.0602vwbA0.4865.110.0690.7073.4.24.57119
60.0602nztA0.4724.850.0860.6682.7.1.1124
70.0603en9A0.5115.340.0690.7533.4.24.57123,141,148
80.0603enhA0.4765.160.0870.7013.4.24.57119
90.0601tuuA0.4964.950.0710.6862.7.2.1123
100.0602h3gX0.4504.190.0810.5822.7.1.33NA
110.0603cqyA0.5314.420.0970.7172.7.1.-92,122
120.0603mdqA0.8291.500.2460.8663.6.1.1167,119,121,147,194,197
130.0602ivpA0.4855.010.0570.7013.4.24.57123
140.0602ch5A0.4585.070.0670.6712.7.1.59120
150.0602hoeA0.4694.880.0540.6552.7.1.59NA
160.0601hkgA0.4885.000.0900.7042.7.1.170
170.0601woqA0.4554.680.0870.6342.7.1.63NA
180.0601x9jB0.4925.410.0920.7352.7.2.7123
190.0601qhaA0.4885.310.0960.7202.7.1.1NA

(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
00.440.7013.650.230.871t6cA GO:0046872
10.350.8521.330.240.883mdqA GO:0004309 GO:0016787
20.320.7462.810.170.843hi0A GO:0004309 GO:0006793
30.150.7863.320.180.911u6zB GO:0004309 GO:0005886 GO:0006793 GO:0006798 GO:0016020 GO:0016787
40.060.3346.030.060.531lfwA GO:0005737 GO:0006508 GO:0008152 GO:0008233 GO:0008237 GO:0008270 GO:0016787 GO:0016805 GO:0046872
50.060.3226.520.040.554dibA GO:0004365 GO:0006006 GO:0006096 GO:0016491 GO:0016620 GO:0050661 GO:0051287 GO:0055114
60.060.3106.310.070.514pvfA GO:0003682 GO:0003824 GO:0004372 GO:0005634 GO:0005737 GO:0005739 GO:0005743 GO:0005758 GO:0005759 GO:0006544 GO:0006545 GO:0006563 GO:0006564 GO:0006730 GO:0008284 GO:0008732 GO:0015630 GO:0016020 GO:0016597 GO:0016740 GO:0019264 GO:0030170 GO:0034340 GO:0035999 GO:0042645 GO:0042802 GO:0046653 GO:0046655 GO:0051262 GO:0051289 GO:0070062 GO:0070536 GO:0070552
70.060.3065.820.040.473pdiB GO:0006461 GO:0009399 GO:0016163 GO:0016491 GO:0046872 GO:0051536 GO:0051539 GO:0055114
80.060.3275.340.060.483uveA GO:0016491 GO:0033702 GO:0055114
90.060.3027.190.070.553p3oA GO:0004497 GO:0005506 GO:0016491 GO:0016705 GO:0020037 GO:0046872 GO:0055114
100.060.2616.620.020.441rwiA GO:0000166 GO:0004672 GO:0004674 GO:0005524 GO:0005576 GO:0005618 GO:0005829 GO:0005886 GO:0005887 GO:0006468 GO:0009405 GO:0016020 GO:0016021 GO:0016036 GO:0016301 GO:0016310 GO:0016740 GO:0030145 GO:0032091 GO:0043085 GO:0043086 GO:0045717
110.060.2846.240.030.463fobA GO:0003824 GO:0004601 GO:0009636 GO:0016491 GO:0016691 GO:0016787 GO:0019806 GO:0055114 GO:0098869
120.060.2776.260.080.465amvA GO:0005576 GO:0016829 GO:0030570 GO:0045490 GO:0046872
130.060.2806.500.050.473bt7A GO:0000049 GO:0005829 GO:0006396 GO:0008033 GO:0008168 GO:0008173 GO:0016740 GO:0019843 GO:0030488 GO:0030697 GO:0032259
140.060.2856.140.030.462r5vA GO:0003868 GO:0005506 GO:0009072 GO:0016491 GO:0016701 GO:0017000 GO:0033072 GO:0046872 GO:0050585 GO:0055114
150.060.2796.270.050.453a3uA GO:0009234 GO:0016829 GO:0016830
160.060.2646.370.070.443bm3A GO:0003677 GO:0004519 GO:0009036 GO:0009307 GO:0090305
170.060.2486.410.040.423a25A GO:0005737 GO:0006400 GO:0008033 GO:0016740 GO:0016765
180.060.2596.950.050.461v5vA GO:0004047 GO:0006546 GO:0008483 GO:0016740 GO:0019464 GO:0032259


Consensus prediction of GO terms
 
Molecular Function GO:0004309 GO:0046872
GO-Score 0.63 0.47
Biological Processes GO:0044248 GO:0044712 GO:0006797
GO-Score 0.31 0.31 0.31
Cellular Component GO:0071944
GO-Score 0.31

(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.