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I-TASSER results for job id Rv3376

[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 2 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
10.79 208 2g06A MG Rep, Mult 9,11,173
20.21 57 2wf5A MGF Rep, Mult 9,10,11,114,115,148
30.04 14 4uatA XBP Rep, Mult 9,10,11,19,48,49,50,53,74,77,114,115,116,117,121,148
40.01 4 1z4nA GL1 Rep, Mult 19,23,50,77,116,117,118,121
50.00 1 3ddhA MG Rep, Mult 46,47,52,53,117
60.00 1 3quqA MG Rep, Mult 192,203
70.00 1 3qxgB CA Rep, Mult 179,183
80.00 2 2no5B CNR Rep, Mult 18,35,38,39
90.00 1 2no5A CNR Rep, Mult 37,174,175,176
100.00 1 2b8jA PO4 Rep, Mult 9,115,153,176
110.00 2 3s6jB CA Rep, Mult 195,196,197
120.00 1 3qx7A PO4 Rep, Mult 24,25,28,39
130.00 1 1swv0 III Rep, Mult 150,151,152,155,158,159,162,164,165,183
140.00 1 1te2B CA Rep, Mult 130,133
150.00 1 3qypB UNL Rep, Mult 19,23,48,78
160.00 1 2no5B CNR Rep, Mult 174,175,176,192

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
10.4572i7dA0.6073.740.1230.8253.1.3.-9,11
20.3383bwvB0.5423.650.1150.7243.1.3.-11
30.3082jaoA0.6083.750.1170.8303.1.3.-11
40.2711qq5A0.7053.490.2550.9123.8.1.212,93,95,129,131,202
50.2402no4B0.6803.890.2250.8713.8.1.29,115,148
60.2241qh9A0.6833.730.2460.8893.8.1.212,100
70.2211u7pC0.5792.550.1780.6733.1.3.4893,193
80.2173ewiB0.5552.640.1190.6592.7.7.4312,179
90.2111f5sA0.6773.460.1330.8663.1.3.39,11
100.2082fpsB0.5363.240.1780.6643.1.3.1512,115,137,173,175
110.2082wm8A0.5742.580.1640.6733.1.3.489,93,173
120.1741lvhA0.8192.740.2090.9725.4.2.6NA
130.1561l8oB0.6703.580.1440.8663.1.3.311,175
140.1321k1eK0.5652.640.1590.6683.1.3.4511,14,173
150.1031q92A0.6073.780.1330.8343.1.3.59,11
160.0871cqzB0.6184.530.1860.8573.3.2.10,3.3.2.3114,148
170.0752qltA0.7663.160.1760.9403.1.3.-114,148
180.0752gmwB0.5972.710.1780.7013.1.3.-114,130,148
190.0672r8zP0.5482.940.1240.6683.1.3.4511,14,173,201
200.0602feaA0.6353.870.1410.8533.1.3.-12,50,173,179
210.0602vkqA0.6634.280.0880.9263.1.3.511,173,181
220.0601aq6A0.7023.520.2550.9123.8.1.29,115,148
230.0601mhsA0.6064.710.1030.8993.6.3.69
240.0603b8cB0.6544.310.1060.9353.6.3.6184
250.0601zd3A0.6134.420.2170.8433.3.2.1094,104,132,136
260.0601l8lA0.6703.890.1310.8763.1.3.3NA
270.0601te2A0.8252.240.2380.9313.1.3.18NA
280.0603nasA0.6333.670.2120.8485.4.2.69,11,173
290.0602w11A0.6393.820.1920.8203.8.1.29,115,148
300.0602nyvA0.8102.560.1670.9403.1.3.1811,47,190
310.0601judA0.6943.470.2490.8943.8.1.29,116,148
320.0601eulA0.5284.120.0710.7193.6.3.89
330.0603b8cA0.6554.370.1060.9403.6.3.69
340.0602jc9A0.6903.990.1420.9453.1.3.5151,154,186
350.0601x42A0.7043.720.2080.9033.8.1.-NA

(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
00.570.8552.220.230.961te2A GO:0000287 GO:0003850 GO:0004346 GO:0005829 GO:0008152 GO:0016311 GO:0016787 GO:0016791 GO:0046872 GO:0050308
10.550.8292.600.220.971o03A GO:0000287 GO:0005737 GO:0005975 GO:0008152 GO:0008801 GO:0016787 GO:0016853 GO:0046872
20.540.8062.760.190.953s6jE GO:0008152 GO:0016787 GO:0046872
30.540.7543.210.140.952hcfA GO:0016787 GO:0046872
40.490.7413.080.200.942fdrA GO:0008152 GO:0016787 GO:0046872
50.420.8092.850.170.972hi0A GO:0008152 GO:0016787
60.410.7862.860.190.944g9bA GO:0000287 GO:0005737 GO:0005975 GO:0006974 GO:0008152 GO:0008801 GO:0009294 GO:0016787 GO:0016853 GO:0046677 GO:0046872
70.410.7982.520.150.923d6jA GO:0008152 GO:0016787
80.410.9061.880.180.994uauA GO:0008152 GO:0016787
90.390.7123.130.210.894rn3A GO:0008152 GO:0016787 GO:0046872
100.390.8132.530.180.942nyvA GO:0005975 GO:0008152 GO:0008967 GO:0016311 GO:0016787 GO:0046295 GO:0046872
110.380.5992.690.220.703l8hA GO:0000287 GO:0005737 GO:0005975 GO:0008270 GO:0009244 GO:0016311 GO:0016787 GO:0016791 GO:0034200 GO:0046872 GO:0097171
120.370.7293.670.280.914ygqA GO:0008152 GO:0016787 GO:0046872
130.370.6733.770.170.862w4mA GO:0005829 GO:0005975 GO:0006045 GO:0008152 GO:0016311 GO:0016787 GO:0046380 GO:0050124
140.370.7923.050.170.963qu5B GO:0008152 GO:0016787 GO:0046872
150.360.8552.250.160.954ex6A GO:0008152 GO:0016787 GO:0046872
160.360.7972.670.150.943dv9A GO:0008152 GO:0016787 GO:0046872
170.350.6433.900.200.823cnhA GO:0008152 GO:0016787
180.350.7293.360.260.923kbbA GO:0005975 GO:0008152 GO:0016787 GO:0046872
190.350.7593.040.210.943l5kA GO:0005829 GO:0008152 GO:0009117 GO:0016311 GO:0016787 GO:0043097 GO:0046872 GO:0070062 GO:1990738
200.350.8472.630.170.974gibA GO:0000287 GO:0005975 GO:0008152 GO:0008801 GO:0016787 GO:0016853
210.340.7383.590.190.954uavA GO:0008152 GO:0009507 GO:0009536 GO:0009570 GO:0009941 GO:0016787 GO:0046872
220.330.6473.550.200.863nasA GO:0000287 GO:0005737 GO:0005975 GO:0008152 GO:0008801 GO:0016787 GO:0016853 GO:0046872
230.310.6852.910.140.813kzxA GO:0008152 GO:0016787
240.310.7153.580.190.944eekA GO:0008152 GO:0016787 GO:0046872
250.300.8032.590.170.943e58A GO:0008152 GO:0016787
260.300.6943.470.250.891judA GO:0008152 GO:0016787 GO:0018784 GO:0019120
270.290.7912.400.190.922hdoA GO:0004427 GO:0008152 GO:0008967 GO:0016311 GO:0016787
280.280.6424.200.230.862b0cA GO:0000287 GO:0008152 GO:0008877 GO:0016311 GO:0016787 GO:0030145 GO:0046872
290.280.6583.820.170.854jb3A GO:0008152 GO:0009231 GO:0016311 GO:0016787 GO:0043726 GO:0046872
300.260.7293.730.210.934ffdA GO:0008152 GO:0016787
310.250.5954.160.150.842msnA GO:0008152 GO:0016787
320.240.5782.990.220.702o2xA GO:0005737 GO:0005975 GO:0016311 GO:0016787 GO:0016791 GO:0046872 GO:0097171
330.240.6393.820.190.822w11A GO:0008152 GO:0016787 GO:0018784 GO:0019120
340.230.7802.510.160.922ah5A GO:0016787
350.190.6513.850.160.833umcA GO:0008152 GO:0016787 GO:0019120
360.130.7023.520.260.911aq6A GO:0008152 GO:0016787 GO:0018784 GO:0019120
370.120.6803.890.230.872no4B GO:0008152 GO:0016787 GO:0018784 GO:0019120


Consensus prediction of GO terms
 
Molecular Function GO:0000287 GO:0004346 GO:0003850 GO:0008801
GO-Score 0.81 0.57 0.57 0.55
Biological Processes GO:0016311 GO:0005975
GO-Score 0.57 0.55
Cellular Component GO:0005829
GO-Score 0.57

(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.