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I-TASSER results for job id Rv1026

[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
10.14 8 3cj9A PO4 Rep, Mult 12,13,86,87,148,149,150,151
20.14 13 3cjaA ANP Rep, Mult 12,14,15,86,87,123,147,148,149,150,151,171,172,219,220,275
30.09 3 2j4rA G4P Rep, Mult 12,13,14,15,41,86,220,274,275
40.09 8 4pkhF CA Rep, Mult 10,17,309
50.04 2 1t6cA CA Rep, Mult 146,147,148,151,153
60.03 3 1u6zA SO4 Rep, Mult 219,220,275
70.03 3 4braB ANP Rep, Mult 12,17,86,87,123,147,148,149,150,151,171,172,219,220,223,224,275,279,282
80.03 2 1u6zB SO4 Rep, Mult 14,15,219,220,275
90.03 2 1u6zA SO4 Rep, Mult 39,41,272,275
100.03 2 1u6zA SO4 Rep, Mult 212,299,300,301
110.02 2 5f7rE GLC Rep, Mult 10,12,13,86,123,146,147,148,150,220,309
120.01 1 4k42B CA Rep, Mult 10,123,146,309
130.01 1 1u6zA SO4 Rep, Mult 167,168,199
140.01 1 2j4r0 III Rep, Mult 230,231,239,241,242,243,244,246,248,249,252,300
150.01 1 1u6zB SO4 Rep, Mult 46,47,55,57,61

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
10.2903mdqA0.7653.280.2820.9223.6.1.1112,146,148,173
20.1313djcG0.5114.390.1060.6772.7.1.3310,12,146
30.1183eo3A0.5393.740.1440.6745.1.3.14,2.7.1.60NA
40.1153bf3A0.4994.440.0880.6652.7.1.3310,12,146
50.0671woqA0.5503.600.1470.6832.7.1.63NA
60.0672aa4B0.5743.930.1640.7272.7.1.6086,150,308
70.0661q18A0.5464.440.0940.7342.7.1.2NA
80.0662h3gX0.4984.410.0990.6552.7.1.3310,12,152,220
90.0661zc6B0.5184.260.1590.6902.7.1.5910,151,168
100.0662ewsA0.4884.150.0960.6552.7.1.3310,124,169
110.0662ap1A0.5274.500.1210.7242.7.1.59NA
120.0602nztA0.5744.080.1250.7432.7.1.1151
130.0602aa4A0.5763.780.1650.7242.7.1.60NA
140.0601ig8A0.5694.390.0910.7552.7.1.195
150.0603ifrA0.5504.530.1240.7342.7.1.17149,174
160.0601hkgA0.5904.020.0700.7622.7.1.1NA
170.0602q2rA0.5834.390.0850.7742.7.1.2NA
180.0602vwbA0.5264.300.0930.7093.4.24.57NA
190.0601tuuA0.5494.680.0870.7522.7.2.1NA
200.0602e20A0.5624.490.1120.7592.7.2.1512,173
210.0603hz6A0.5614.550.1200.7552.7.1.17121,275
220.0603b8aX0.5954.040.1180.7682.7.1.1NA
230.0603ezwG0.5694.370.1120.7522.7.1.30150
240.0603ge1A0.5484.540.0930.7242.7.1.3012
250.0601xc3A0.5553.910.0800.7052.7.1.4NA
260.0601bdgA0.5814.280.1300.7682.7.1.1151
270.0602zf5Y0.5544.860.1230.7622.7.1.30NA
280.0603enhA0.5264.260.1070.7053.4.24.57223
290.0601nbwA0.5494.300.1490.7374.2.1.3010,12,123,146,225
300.0603htvA0.5444.210.1220.7152.7.1.55126

(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
00.550.9240.840.320.941t6cA GO:0046872
10.410.7923.240.270.953mdqA GO:0004309 GO:0016787
20.340.7483.630.250.923hi0A GO:0004309 GO:0006793
30.140.7463.500.240.911u6zB GO:0004309 GO:0005886 GO:0006793 GO:0006798 GO:0016020 GO:0016787
40.060.3596.570.050.624dibA GO:0004365 GO:0006006 GO:0006096 GO:0016491 GO:0016620 GO:0050661 GO:0051287 GO:0055114
50.060.3375.610.040.503pdiB GO:0006461 GO:0009399 GO:0016163 GO:0016491 GO:0046872 GO:0051536 GO:0051539 GO:0055114
60.060.3006.620.060.522gmsA GO:0003824 GO:0008483 GO:0016740
70.060.3415.530.070.513uveA GO:0016491 GO:0033702 GO:0055114
80.060.2926.410.030.491lfwA GO:0005737 GO:0006508 GO:0008152 GO:0008233 GO:0008237 GO:0008270 GO:0016787 GO:0016805 GO:0046872
90.060.2986.820.060.535amvA GO:0005576 GO:0016829 GO:0030570 GO:0045490 GO:0046872
100.060.2626.800.060.462r5vA GO:0003868 GO:0005506 GO:0009072 GO:0016491 GO:0016701 GO:0017000 GO:0033072 GO:0046872 GO:0050585 GO:0055114
110.060.2616.490.040.434ekuA GO:0000165 GO:0000166 GO:0000302 GO:0001525 GO:0001556 GO:0001666 GO:0001954 GO:0002040 GO:0002250 GO:0002315 GO:0002376 GO:0002688 GO:0004672 GO:0004683 GO:0004713 GO:0004715 GO:0004871 GO:0004972 GO:0005102 GO:0005524 GO:0005634 GO:0005654 GO:0005737 GO:0005829 GO:0005856 GO:0005886 GO:0005925 GO:0005938 GO:0006461 GO:0006468 GO:0006915 GO:0006950 GO:0006968 GO:0006970 GO:0007015 GO:0007155 GO:0007165 GO:0007166 GO:0007172 GO:0007173 GO:0007204 GO:0007229 GO:0008284 GO:0008285 GO:0008360 GO:0009612 GO:0009725 GO:0009749 GO:0010226 GO:0010243 GO:0010595 GO:0010656 GO:0010752 GO:0010758 GO:0010976 GO:0014009 GO:0014069 GO:0016020 GO:0016301 GO:0016310 GO:0016740 GO:0017146 GO:0018108 GO:0030027 GO:0030054 GO:0030154 GO:0030155 GO:0030279 GO:0030307 GO:0030334 GO:0030335 GO:0030424 GO:0030425 GO:0030426 GO:0030500 GO:0030502 GO:0030826 GO:0030838 GO:0031175 GO:0031234 GO:0032270 GO:0032403 GO:0032960 GO:0033209 GO:0035235 GO:0035902 GO:0038083 GO:0042127 GO:0042220 GO:0042493 GO:0042542 GO:0042976 GO:0042995 GO:0043025 GO:0043066 GO:0043149 GO:0043267 GO:0043423 GO:0043507 GO:0043524 GO:0043534 GO:0043552 GO:0044297 GO:0045087 GO:0045121 GO:0045428 GO:0045429 GO:0045453 GO:0045471 GO:0045638 GO:0045727 GO:0045765 GO:0045766 GO:0045860 GO:0046330 GO:0046777 GO:0048010 GO:0048041 GO:0048471 GO:0050731 GO:0050848 GO:0051000 GO:0051279 GO:0051591 GO:0051592 GO:0051968 GO:0060291 GO:0060292 GO:0070098 GO:0070374 GO:0071300 GO:0071498 GO:0090630 GO:0097440 GO:2000058 GO:2000060 GO:2000114 GO:2000249 GO:2000310 GO:2000379 GO:2000463 GO:2000538 GO:2000573
120.060.2695.650.090.413ksuA
130.060.2636.460.060.453bm3A GO:0003677 GO:0004519 GO:0009036 GO:0009307 GO:0090305
140.060.2615.610.040.403mlwL
150.060.2615.740.030.415cqrA GO:0000123 GO:0000993 GO:0002098 GO:0004871 GO:0005634 GO:0005730 GO:0005737 GO:0006351 GO:0006355 GO:0006357 GO:0006368 GO:0006461 GO:0006468 GO:0006955 GO:0007165 GO:0008023 GO:0008607 GO:0030335 GO:0033588 GO:0045859
160.060.2605.080.070.371hzdA GO:0003723 GO:0003730 GO:0003824 GO:0004300 GO:0004490 GO:0005739 GO:0005759 GO:0006552 GO:0006635 GO:0008152 GO:0009083 GO:0016829
170.060.2016.160.040.331ynbA
180.060.2185.220.040.323d6eB GO:0004553 GO:0005975 GO:0008152 GO:0016787 GO:0016798 GO:0042972


Consensus prediction of GO terms
 
Molecular Function GO:0004309 GO:0046872
GO-Score 0.66 0.56
Biological Processes GO:0006793
GO-Score 0.43
Cellular Component GO:0005886
GO-Score 0.14

(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.