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I-TASSER results for job id Rv3463

[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 4 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
10.51 13 1z69A F42 Rep, Mult 44,45,46,69,70,102,103,104,111,113,114,115,116,138,139,140,141,142,143,144,156,158,181
20.04 1 1ezwA MG Rep, Mult 58,61,62
30.03 1 3b4yA FLC Rep, Mult 104,158,161,183,203,211,212,235
40.03 1 1zrqB NAD Rep, Mult 45,104,158,159,204

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
10.2951f07A0.9051.650.1720.9581.5.99.1172,171
20.2751tqxA0.5802.900.0670.6815.1.3.1NA
30.2341ezwA0.9071.600.1530.9611.5.99.1170,145
40.2113exrA0.5882.780.0770.6884.1.1.8576,81
50.1381rhcA0.8252.430.1570.9191.1.99.5NA
60.1122v81A0.5702.940.1040.6774.1.2.21NA
70.1041j2wA0.5583.060.1190.6634.1.2.4NA
80.1011vlwB0.5683.110.0920.6814.1.3.16NA
90.0992czfA0.4913.730.0760.6184.1.1.23180
100.0963f4wA0.5802.730.0830.6774.1.2.-266
110.0962cz5A0.5772.710.0950.6674.1.1.23NA
120.0932yw3E0.5483.140.1200.6634.1.2.14NA
130.0871v5xA0.5402.810.1010.6285.3.1.24NA
140.0831eixC0.6023.090.0970.7234.1.1.23NA
150.0821xbzB0.5842.840.0660.6884.1.1.8576
160.0812fliC0.5772.950.1030.6815.1.3.1NA
170.0752h6rB0.5582.990.1070.6565.3.1.1NA
180.0721tqjC0.5683.100.1090.6775.1.3.1NA
190.0701vqtA0.5153.180.1120.6284.1.1.23NA
200.0671h1yB0.5662.950.1050.6705.1.3.1NA
210.0671h1yA0.5652.980.1050.6705.1.3.1NA
220.0602fvlA0.6484.090.0770.8461.1.1.225,1.1.1.50NA
230.0601g5aA0.6634.290.0770.9022.4.1.4NA
240.0601qbaA0.6654.110.0850.8633.2.1.5252
250.0601pyfA0.6654.380.0820.8811.1.1.-134
260.0603fgcA0.7842.750.1490.8981.14.14.3NA
270.0601kfwA0.6744.060.0820.8743.2.1.14NA
280.0601xkjA0.7842.840.1560.9231.14.14.358,94,258
290.0601afsA0.6494.100.0950.8421.1.1.213,1.1.1.50NA
300.0603burA0.6564.150.1220.8561.3.1.3NA
310.0602gftB0.6774.040.0920.8743.2.1.89NA
320.0601kwgA0.6553.360.1150.7963.2.1.23NA
330.0601gveA0.6554.150.0680.8561.-.-.-245,277
340.0601fhlA0.6623.840.0710.8393.2.1.89NA
350.0601lucA0.7812.770.1580.8951.14.14.3NA
360.0601z69C0.9021.680.1790.9581.5.99.11142,145,147
370.0601v93A0.6754.110.1230.8811.5.1.20NA
380.0601hjuC0.6593.800.0970.8323.2.1.89NA
390.0603dopB0.6534.200.1270.8561.3.1.3NA
400.0601xjbA0.6474.140.0730.8491.3.1.20,1.1.1.213NA

(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
00.370.9021.670.180.961z69A GO:0005737 GO:0006730 GO:0015948 GO:0016491 GO:0016705 GO:0018537 GO:0019386 GO:0055114
10.330.9051.650.170.961f07A GO:0005737 GO:0006730 GO:0015948 GO:0016491 GO:0016705 GO:0018537 GO:0019386 GO:0055114
20.320.7892.940.190.914us5C GO:0004497 GO:0016705 GO:0055114
30.310.7733.040.140.903raoB GO:0016705 GO:0055114
40.290.8122.560.180.923c8nA GO:0004497 GO:0005618 GO:0005829 GO:0005886 GO:0005975 GO:0016491 GO:0016614 GO:0016705 GO:0045454 GO:0052749 GO:0055114 GO:0070967
50.290.7812.770.160.891lucA GO:0004497 GO:0008218 GO:0016491 GO:0016705 GO:0047646 GO:0055114
60.270.8202.500.120.932i7gB GO:0004497 GO:0016705 GO:0055114
70.270.8152.800.140.965aecA GO:0004497 GO:0016491 GO:0016705 GO:0055114
80.250.8252.430.160.921rhcA GO:0016705 GO:0055114
90.240.7493.040.130.862b81C GO:0004497 GO:0005886 GO:0016491 GO:0016705 GO:0055114
100.230.7842.950.150.901nqkA GO:0004497 GO:0008726 GO:0009408 GO:0016491 GO:0016705 GO:0042802 GO:0046306 GO:0055114
110.220.7842.750.150.903fgcA GO:0004497 GO:0008218 GO:0016491 GO:0016705 GO:0047646 GO:0055114
120.210.5932.920.110.701dvjA GO:0003824 GO:0004590 GO:0006207 GO:0006221 GO:0008152 GO:0016829 GO:0016831 GO:0044205
130.200.9071.600.150.961ezwA GO:0005737 GO:0006730 GO:0015948 GO:0016491 GO:0016705 GO:0018537 GO:0019386 GO:0055114
140.170.8123.100.120.953b9nB GO:0000166 GO:0004497 GO:0016705 GO:0055114
150.160.7873.300.120.923sdoA GO:0004497 GO:0016491 GO:0016705 GO:0055114
160.150.7833.150.100.911yw1A GO:0004497 GO:0016491 GO:0016705 GO:0055114
170.150.7782.990.120.903sdoB GO:0004497 GO:0016491 GO:0016705 GO:0055114
180.140.5752.630.100.663ajxA GO:0003824 GO:0004590 GO:0005975 GO:0006207 GO:0006730 GO:0008152 GO:0016829 GO:0019647 GO:0043801
190.130.5882.780.080.693exrA GO:0003824 GO:0004590 GO:0006207 GO:0008152
200.110.5842.840.070.691xbzB GO:0000287 GO:0003824 GO:0004590 GO:0005975 GO:0006207 GO:0008152 GO:0016829 GO:0016831 GO:0019854 GO:0033982 GO:0046872
210.110.5753.090.080.693ru6B GO:0003824 GO:0004590 GO:0006207 GO:0006221 GO:0008152 GO:0016829 GO:0016831 GO:0044205
220.100.5802.730.080.683f4wA GO:0003824 GO:0004590 GO:0005975 GO:0006207 GO:0008152 GO:0016829 GO:0043801
230.100.5772.710.100.672cz5A GO:0003824 GO:0004590 GO:0006207 GO:0006221 GO:0008152 GO:0016829 GO:0016831 GO:0044205
240.090.5763.070.100.694muzA GO:0003824 GO:0004590 GO:0006207 GO:0006221 GO:0008152 GO:0016829 GO:0016831 GO:0044205
250.080.5742.980.050.683iebB GO:0003824 GO:0004590 GO:0005975 GO:0006207 GO:0008152 GO:0016832
260.080.5772.980.100.684luiB GO:0003824 GO:0004590 GO:0006207 GO:0006221 GO:0008152 GO:0016829 GO:0016831 GO:0044205
270.070.5933.000.090.693tc6A GO:0000162 GO:0003824 GO:0004425 GO:0004640 GO:0006568 GO:0008152 GO:0008652 GO:0009073 GO:0016829 GO:0016831
280.070.5523.360.070.661yxyA GO:0003824 GO:0005975 GO:0006051 GO:0008152 GO:0016853 GO:0016857 GO:0019262 GO:0047465
290.070.5683.990.090.733t4cA GO:0003824 GO:0005737 GO:0008152 GO:0008676 GO:0009058 GO:0009103 GO:0016740 GO:0019294
300.060.3916.530.050.692d7uA GO:0000166 GO:0000287 GO:0004019 GO:0005525 GO:0005737 GO:0006164 GO:0016874 GO:0044208 GO:0046872


Consensus prediction of GO terms
 
Molecular Function GO:0016705 GO:0018537 GO:0050662 GO:0097367 GO:1901363 GO:0097159 GO:0004497
GO-Score 0.86 0.58 0.58 0.58 0.55 0.55 0.52
Biological Processes GO:0019386 GO:0006730 GO:0050794 GO:0019725 GO:0044238
GO-Score 0.58 0.58 0.58 0.58 0.50
Cellular Component GO:0044444 GO:0030312 GO:0016020
GO-Score 0.58 0.58 0.43

(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.