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I-TASSER results for job id Rv2716

[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 1 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
10.55 14 1u1wA 3HA Rep, Mult 45,46,71,74,75,76,77,165,170,175,177,178,179,180
20.03 1 1t6kA SO4 Rep, Mult 122,148
30.03 1 4juuA PO4 Rep, Mult 76,175,177,178,179
40.03 1 1qya0 III Rep, Mult 5,7,9,15,16,21,38,40,41,42,221,222,223,224,225,226,227
50.02 1 3eubS FES Rep, Mult 12,13,14,16,17,18,19,222
60.02 1 1xub0 III Rep, Mult 32,63,70,98,100
70.02 1 1lm1A F3S Rep, Mult 36,37,38,39,42,43,44,47,65,66

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
10.1531w62A0.7643.150.1380.9475.1.1.4NA
20.1263fveA0.7832.920.1300.9435.1.1.7NA
30.1092otnA0.7972.690.1340.9475.1.1.7NA
40.0933ejxD0.7733.060.1290.9475.1.1.7NA
50.0671tm0A0.6863.240.0860.8645.1.1.464,67
60.0601qo9A0.4155.620.0820.6893.1.1.7NA
70.0602cf2C0.4335.060.0580.6672.3.1.8565,75
80.0601ofdA0.3745.550.0550.6051.4.7.1NA
90.0601rm6A0.4236.230.0600.7891.3.99.20NA
100.0602azpA0.7852.950.1340.9525.1.1.821
110.0602pflA0.4085.000.0180.6362.3.1.54NA
120.0601l5jA0.4205.590.0520.7244.2.1.339
130.0602e1qA0.4256.040.0400.7631.17.3.2,1.17.1.4NA
140.0601bwzA0.7622.990.1040.9305.1.1.7NA
150.0602ckjA0.3106.080.0300.5531.17.1.4,1.17.3.2NA
160.0601eveA0.4155.570.0590.6893.1.1.7NA
170.0603b9jI0.2265.800.0340.3861.17.1.4,1.17.3.2134,200
180.0601ea0A0.3775.470.0600.5971.4.1.1379
190.0602veoB0.3995.890.0500.7023.1.1.3NA
200.0602pm8A0.4185.660.0740.6933.1.1.8NA
210.0602vdcA0.4255.800.0760.7371.4.1.13NA
220.0601ffuB0.4166.280.0940.7721.2.99.2NA
230.0601ygaA0.4095.600.0500.6975.1.3.361
240.0601y7910.4165.400.0730.6843.4.15.5NA

(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
00.470.8602.380.240.991u1wB GO:0002047 GO:0003824 GO:0009058 GO:0009405 GO:0016853 GO:0017000
10.430.9351.210.200.974dunA GO:0003824 GO:0009058
20.420.8862.020.220.993ednA GO:0003824 GO:0009058
30.420.9491.050.170.981s7jA GO:0003824 GO:0009058
40.400.8992.010.230.991sdjA GO:0003824 GO:0009058 GO:0016853
50.330.8232.600.240.961u0kA GO:0003824 GO:0009058
60.270.8222.530.150.964jd7A GO:0016853 GO:0047580
70.270.8712.200.240.991ym5A GO:0003824 GO:0009058 GO:0016853 GO:0030968
80.230.7852.980.140.954k7xA GO:0016853 GO:0047580
90.220.8082.730.190.954juuA GO:0016853 GO:0047580
100.130.8022.650.170.955ha4B GO:0005737 GO:0008652 GO:0008837 GO:0009085 GO:0009089 GO:0016853
110.120.7832.990.120.954j9wA GO:0016853 GO:0047580
120.110.8192.530.170.954jciA GO:0016853 GO:0047580
130.100.7852.950.130.952azpA GO:0016853 GO:0047580
140.070.7643.150.140.951w62A GO:0005576 GO:0005737 GO:0007275 GO:0016020 GO:0016853 GO:0018112
150.060.3466.130.050.633r0xA GO:0003941 GO:0005737 GO:0006520 GO:0006563 GO:0008721 GO:0016829 GO:0016836 GO:0030170 GO:0030378 GO:0036088 GO:0046416 GO:0070179
160.060.3046.060.040.533a1nA GO:0000166 GO:0003824 GO:0050662
170.060.2676.500.030.515fmgH GO:0000502 GO:0004298 GO:0005839 GO:0016787 GO:0051603
180.060.2655.950.030.472ax4A GO:0000103 GO:0000166 GO:0001501 GO:0003824 GO:0004020 GO:0004781 GO:0005524 GO:0005829 GO:0007596 GO:0008152 GO:0016301 GO:0016310 GO:0016740 GO:0016779 GO:0050428 GO:0060348
190.060.2695.090.060.415i01A GO:0005737 GO:0005975 GO:0008270 GO:0008968 GO:0016853 GO:0030246 GO:0046872 GO:2001061
200.060.2475.690.040.423fc3A GO:0046872
210.060.2946.110.050.534nhyA GO:0005506 GO:0005634 GO:0005737 GO:0006449 GO:0008283 GO:0010494 GO:0016491 GO:0016705 GO:0016706 GO:0018126 GO:0019511 GO:0031418 GO:0031543 GO:0031544 GO:0034063 GO:0046872 GO:0051213 GO:0055114
220.060.2445.820.010.411oi4A GO:0005737 GO:0006979 GO:0009268 GO:0009408 GO:0009411 GO:0016787 GO:0016798 GO:0019172 GO:0019243 GO:0019249 GO:0042802
230.060.1874.900.080.291e9mA GO:0009055 GO:0046872 GO:0051536 GO:0051537 GO:0055114
240.060.1864.940.080.292a3jA GO:0000166 GO:0000398 GO:0003676 GO:0003723 GO:0005634 GO:0005654 GO:0005681 GO:0005685 GO:0005730 GO:0005737 GO:0006397 GO:0008380 GO:0017069 GO:0030529 GO:0030619 GO:0035614 GO:0044822
250.060.1954.940.030.302p3hA GO:0003824 GO:0016020 GO:0016021 GO:0016614 GO:0050660 GO:0055114
260.060.2205.970.040.384glkA GO:0003723 GO:0004518 GO:0004519 GO:0004521 GO:0005737 GO:0016787 GO:0051607 GO:0090305 GO:0090502


Consensus prediction of GO terms
 
Molecular Function GO:0016853
GO-Score 0.69
Biological Processes GO:0002047 GO:0009405
GO-Score 0.47 0.47
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.