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I-TASSER results for job id Rv2854

[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
10.24 8 1r4zA RIL Rep, Mult 59,60,62,132,133,134,279,280,306
20.09 3 3pe6A ZYH Rep, Mult 59,61,132,133,134,169,174,200,202,208,209,214,215,218,238,239,279,306,307,310
30.07 2 3hjuA GOL Rep, Mult 59,60,62,65,132,307
40.03 1 3a2mA SUC Rep, Mult 286,289,296,297,298
50.03 1 4zxfC 4S7 Rep, Mult 59,133,134,166,169,175,178,181,182,200,228,238,239,306
60.03 1 3a2mB SUC Rep, Mult 49,50,76
70.03 1 3jweA F4P Rep, Mult 60,133,134,167,168,239,242,279,280,306
80.03 1 3muoA ZPR Rep, Mult 56,80,130,132,133,164,306,320,324

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
10.4331mt3A0.6313.790.1440.7543.4.11.5133,277,306
20.3791iunB0.6223.360.1100.7343.7.1.9277,306
30.3531a8sA0.6153.460.1760.7201.11.1.10133,164,277,306
40.2971qj4A0.5653.760.1470.6824.1.2.37133,277,306
50.2941dwoA0.5653.820.1350.6914.1.2.37133,277,306
60.2793hjuA0.7032.900.1610.7953.1.1.2389,133,208
70.2642ocgA0.5853.310.1500.6943.1.-.-133,135,256,277,306
80.2321a88B0.6163.590.1660.7281.11.1.10NA
90.2263a2lA0.6343.550.1060.7663.8.1.5NA
100.1952vf2A0.6233.580.1380.7463.7.1.889
110.1851va4A0.6133.400.1830.7203.1.1.268,133
120.1791auoA0.4792.650.1410.5353.1.1.1133,306
130.1462r11D0.6064.020.1330.7543.1.1.1315
140.1021u2eA0.6293.310.1240.7403.7.1.-133,277,306
150.1001j1iA0.6013.250.1490.6993.7.1.859,133
160.0733bf7A0.5583.440.1570.6653.1.-.-NA
170.0601a7uA0.6123.420.1280.7171.11.1.10133,277,306
180.0601cpyA0.6315.010.0860.8443.4.16.5277,306
190.0601mj5A0.6373.730.1220.7803.8.1.5306
200.0603e3aB0.6223.140.1080.7201.11.1.-59,84,309
210.0601a88A0.6163.570.1660.7281.11.1.10133,277,306
220.0602og1A0.6283.310.1250.7373.7.1.853
230.0601zd3A0.6294.010.1250.7773.3.2.1078
240.0603nwoA0.6163.590.1310.7343.4.11.5133,169
250.0601c4xA0.6223.620.1310.7493.7.1.8133,310
260.0601azwA0.6313.770.1290.7773.4.11.5133,277,306
270.0601y37A0.6253.740.1280.7663.8.1.3221
280.0601zoiA0.6153.410.1510.7233.1.1.-133,277,306
290.0602v9zA0.6353.640.1190.7753.8.1.5108
300.0601a8qA0.6213.170.1480.7201.11.1.10133,277,306
310.0602pu5A0.6263.260.1250.7343.7.1.8NA
320.0601k8qA0.6923.970.1110.8503.1.1.3133
330.0601hlgA0.6933.900.1150.8503.1.1.3133,277,306
340.0601ac5A0.6214.880.0980.8213.4.16.6133
350.0602psfA0.6274.110.0920.7861.13.12.5306

(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
00.400.7032.900.160.793hjuA GO:0004622 GO:0005654 GO:0005737 GO:0005789 GO:0005829 GO:0005886 GO:0006629 GO:0006631 GO:0006633 GO:0006954 GO:0009966 GO:0016020 GO:0016042 GO:0016787 GO:0019369 GO:0019433 GO:0019898 GO:0036155 GO:0042803 GO:0046464 GO:0047372 GO:0050727 GO:0051930 GO:0052689 GO:2000124
10.310.6032.950.140.692wtmA
20.300.5663.730.160.693dqzA GO:0009611 GO:0016139 GO:0016787 GO:0016829 GO:0046593
30.290.8051.660.170.854zwnB GO:0005737 GO:0005739 GO:0005741 GO:0005783 GO:0005811 GO:0006641 GO:0009966 GO:0016020 GO:0016787 GO:0019433 GO:0047372
40.280.5693.310.160.663dkrA GO:0052689
50.280.6242.860.150.714lheA GO:0016787 GO:0047372 GO:0052689
60.260.5903.350.140.703kxpA GO:0016787 GO:0042803 GO:0042820 GO:0047411
70.240.5963.030.130.693pf8A GO:0016787
80.230.6223.620.130.751c4xA GO:0016787 GO:0018774
90.220.6343.890.110.795esrA GO:0003824 GO:0016787 GO:0018786
100.210.6103.310.150.711hkhA GO:0003824 GO:0004601 GO:0098869
110.210.6143.330.180.723heaA GO:0003824 GO:0004064 GO:0004601 GO:0016491 GO:0016787 GO:0055114 GO:0098869
120.210.6403.780.120.793sk0A GO:0003824 GO:0009636 GO:0016787 GO:0018786
130.200.5853.310.150.692ocgA GO:0005739 GO:0005741 GO:0006520 GO:0006805 GO:0009636 GO:0016787 GO:0047658 GO:0070062
140.190.5824.110.130.723qitB GO:0003824 GO:0008152 GO:0016740 GO:0031177
150.190.6503.690.140.794opmA GO:0004806 GO:0016787
160.190.5023.180.160.581dinA GO:0008806 GO:0016787 GO:0019439 GO:0052689
170.180.6193.650.150.754x00A GO:0016787
180.180.6323.910.140.791qtrA GO:0004177 GO:0005737 GO:0006508 GO:0008233 GO:0016787
190.170.6023.870.110.734pw0A GO:0016787
200.160.6153.720.120.754ns4A GO:0016787 GO:0016788
210.160.6163.570.170.731a88A GO:0003824 GO:0004601 GO:0016491 GO:0016691 GO:0055114 GO:0098869
220.110.6203.680.110.754i3fA GO:0016787
230.110.5812.500.170.644ke6E GO:0016787 GO:0047372 GO:0052689
240.100.6923.970.110.851k8qA GO:0004806 GO:0005576 GO:0006629 GO:0016042 GO:0016787 GO:0016788
250.100.6113.260.110.712xuaH GO:0016787 GO:0042952 GO:0047570
260.100.6933.900.120.851hlgA GO:0004806 GO:0005576 GO:0005739 GO:0006108 GO:0006629 GO:0006641 GO:0008289 GO:0016042 GO:0016615 GO:0016787 GO:0016788 GO:0055114
270.090.6193.920.120.765bovB GO:0003824 GO:0016787
280.070.6253.970.150.774ufoA GO:0003824 GO:0016787
290.070.6213.170.150.721a8qA GO:0003824 GO:0004601 GO:0016491 GO:0017000 GO:0055114 GO:0098869
300.070.6153.460.180.721a8sA GO:0003824 GO:0004601 GO:0016491 GO:0016691 GO:0055114 GO:0098869
310.070.6163.520.120.722xmzA GO:0009234 GO:0016787 GO:0016829 GO:0070205
320.070.6203.400.170.734dgqA GO:0004601 GO:0016491 GO:0016691 GO:0055114 GO:0098869


Consensus prediction of GO terms
 
Molecular Function GO:0047372 GO:0042803 GO:0004622 GO:0046593
GO-Score 0.57 0.40 0.40 0.30
Biological Processes GO:0019433 GO:0006633 GO:0036155 GO:2000124 GO:0019369 GO:0051930 GO:0050727 GO:0009611 GO:0016139
GO-Score 0.57 0.40 0.40 0.40 0.40 0.40 0.40 0.30 0.30
Cellular Component GO:0031966 GO:0043232 GO:0031968 GO:0005886 GO:0005789 GO:0005654 GO:0005829 GO:0019898
GO-Score 0.58 0.58 0.58 0.40 0.40 0.40 0.40 0.40

(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.