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I-TASSER results for job id Rv0622

[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
10.06 3 3k71E UUU Rep, Mult 212,241,243,247
20.06 3 4h5iA K Rep, Mult 233,269,271,272,312,313
30.04 2 4po7A III Rep, Mult 189,229,232,233,234,241,243,246,248,268,269,270,271,310
40.04 2 1adlA O Rep, Mult 46,233
50.04 2 2vdoA III Rep, Mult 209,211,230,245,246,268
60.02 1 1um0A FMN Rep, Mult 258,266
70.02 1 4cy5A III Rep, Mult 235,236,237,239,258,259,273,295
80.02 1 3ef2B CA Rep, Mult 234,235
90.02 1 1y10C CA Rep, Mult 210,216
100.02 1 3ihiB SO4 Rep, Mult 263,295
110.02 1 2nupB ZN Rep, Mult 4,7,17,20
120.02 1 2vc2A 180 Rep, Mult 238,239,250,261,292,293
130.02 1 1fiuA MG Rep, Mult 241,273
140.02 1 3ol2A UUU Rep, Mult 157,158
150.02 1 4a09B CA Rep, Mult 184,233,313
160.02 1 3fcsC IMD Rep, Mult 214,215,240,241
170.02 1 2ebsA XYS Rep, Mult 266,284,286,308
180.02 1 3m9gA ZN Rep, Mult 216,255
190.02 1 3mksD C1C Rep, Mult 262,265,290,291,292,298,300,301
200.02 1 1flgB CA Rep, Mult 243,246,267,269

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
10.0602ecfA0.4845.210.0800.6863.4.14.5NA
20.0601a4gA0.4754.710.0600.6443.2.1.18141
30.0603g0bB0.4685.130.0490.6573.4.14.5267
40.0601yiqA0.4935.440.0420.7181.1.99.-NA
50.0602ebsB0.4854.880.0800.6603.2.1.150NA
60.0601s0kA0.4915.520.0530.7213.2.1.18260
70.0603fsnB0.4784.850.0250.6485.2.1.7255
80.0601g72A0.5414.650.0910.7141.1.99.8NA
90.0601simA0.4725.660.0440.7143.2.1.18NA
100.0602bixA0.4734.990.0360.6511.14.99.-NA
110.0601w6sC0.5334.730.0830.7141.1.99.8NA
120.0602agsA0.4865.280.0450.7053.2.1.18197,271
130.0602f10A0.4745.130.0630.6733.2.1.18NA
140.0601qksB0.5034.730.0610.6731.7.2.1NA
150.0601kv9A0.5364.590.0570.7111.1.99.-NA
160.0603c75J0.4755.250.0630.6791.4.99.3238,250,272
170.0601jofA0.4814.680.0310.6485.5.1.5NA
180.0601ri6A0.4884.570.0640.6483.1.1.31NA
190.0601orvA0.4665.120.0360.6513.4.14.5NA

(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
00.120.4914.700.070.654pk1A GO:0007155 GO:0009279 GO:0016020 GO:0016021 GO:0019867 GO:0042802 GO:0043165 GO:0051205 GO:0071709 GO:1990063
10.070.5484.570.040.724maeA GO:0005509 GO:0016020 GO:0016491 GO:0016614 GO:0052930 GO:0052931 GO:0052932 GO:0052933 GO:0052934 GO:0052935 GO:0052936 GO:0055114
20.070.5414.730.080.724aahA GO:0005509 GO:0005886 GO:0015945 GO:0016020 GO:0016491 GO:0016614 GO:0030288 GO:0046872 GO:0052930 GO:0052931 GO:0052932 GO:0052933 GO:0055114
30.070.5464.660.060.724cvbA GO:0046872
40.070.5414.670.070.721lrwA GO:0005509 GO:0015945 GO:0016020 GO:0016491 GO:0016614 GO:0030288 GO:0042597 GO:0046872 GO:0052930 GO:0052931 GO:0052932 GO:0052933 GO:0055114
50.070.5404.530.080.714tqoA GO:0005509 GO:0015946 GO:0016020 GO:0016614 GO:0018468 GO:0030288 GO:0046872 GO:0055114
60.070.5394.580.080.712d0vA GO:0005509 GO:0016020 GO:0016614 GO:0030288 GO:0046872 GO:0055114
70.070.5334.730.080.711w6sC GO:0005509 GO:0005886 GO:0015945 GO:0016020 GO:0016491 GO:0016614 GO:0030288 GO:0046872 GO:0052930 GO:0052931 GO:0052932 GO:0052933 GO:0055114
80.070.5364.590.060.711kv9A GO:0005509 GO:0009055 GO:0016020 GO:0016491 GO:0016614 GO:0020037 GO:0030288 GO:0042597 GO:0046872 GO:0055114 GO:0070968
90.070.5384.610.070.711flgA GO:0005509 GO:0006069 GO:0016020 GO:0016491 GO:0016614 GO:0018468 GO:0030288 GO:0042597 GO:0046872 GO:0052934 GO:0052935 GO:0052936 GO:0055114
100.070.4955.180.050.701kb0A GO:0005509 GO:0009055 GO:0016020 GO:0016491 GO:0016614 GO:0020037 GO:0030288 GO:0042597 GO:0046872 GO:0055114
110.070.4864.630.080.644immA GO:0009279 GO:0016020 GO:0043165 GO:0046872 GO:0051205
120.070.4744.890.090.674hdjA GO:0009279 GO:0016020 GO:0043165 GO:0051205
130.070.4935.440.040.721yiqA GO:0005509 GO:0009055 GO:0016020 GO:0016491 GO:0016614 GO:0020037 GO:0042597 GO:0046872 GO:0055114 GO:0070968
140.060.3007.160.020.554b6eA GO:0000166 GO:0001172 GO:0002020 GO:0003723 GO:0003824 GO:0003968 GO:0004197 GO:0004252 GO:0004386 GO:0005198 GO:0005216 GO:0005524 GO:0005576 GO:0006351 GO:0006355 GO:0006508 GO:0006810 GO:0006811 GO:0008026 GO:0008152 GO:0008233 GO:0008234 GO:0008236 GO:0008270 GO:0016020 GO:0016021 GO:0016032 GO:0016740 GO:0016779 GO:0016787 GO:0017111 GO:0017124 GO:0019012 GO:0019013 GO:0019028 GO:0019031 GO:0019062 GO:0019079 GO:0019087 GO:0020002 GO:0030430 GO:0030683 GO:0033644 GO:0033650 GO:0034220 GO:0039502 GO:0039503 GO:0039520 GO:0039545 GO:0039547 GO:0039563 GO:0039645 GO:0039654 GO:0039663 GO:0039694 GO:0039707 GO:0042025 GO:0042802 GO:0044164 GO:0044165 GO:0044167 GO:0044186 GO:0044191 GO:0044220 GO:0044385 GO:0046718 GO:0046872 GO:0051259 GO:0055036 GO:0060153 GO:0075509 GO:0075512
150.060.3324.960.060.481itvA GO:0001501 GO:0001503 GO:0001934 GO:0004175 GO:0004222 GO:0004252 GO:0005518 GO:0005576 GO:0005578 GO:0005615 GO:0006508 GO:0007566 GO:0008233 GO:0008237 GO:0008270 GO:0016787 GO:0022617 GO:0030198 GO:0030225 GO:0030574 GO:0031012 GO:0035987 GO:0042802 GO:0043065 GO:0043066 GO:0043388 GO:0045742 GO:0046872 GO:0048013 GO:0050900 GO:0051549 GO:0070062 GO:0090200 GO:1900122 GO:2001243 GO:2001258 GO:2001268
160.060.2866.720.040.511jlnA GO:0001701 GO:0004721 GO:0004725 GO:0005615 GO:0005737 GO:0005886 GO:0006470 GO:0007399 GO:0010633 GO:0016020 GO:0016021 GO:0016311 GO:0016787 GO:0016791 GO:0019901 GO:0030054 GO:0030182 GO:0035335 GO:0038128 GO:0070373
170.060.2756.350.030.463tkkA GO:0016811 GO:0046872
180.060.2536.380.030.431rpmA GO:0001937 GO:0004721 GO:0004725 GO:0005001 GO:0005737 GO:0005887 GO:0005911 GO:0005913 GO:0006470 GO:0007155 GO:0007156 GO:0007165 GO:0010596 GO:0010842 GO:0016020 GO:0016021 GO:0016311 GO:0016525 GO:0016787 GO:0016791 GO:0030027 GO:0031175 GO:0031290 GO:0035335 GO:0042493 GO:0042802 GO:0045296 GO:0045909 GO:0048471


Consensus prediction of GO terms
 
Molecular Function GO:0052933 GO:0046872
GO-Score 0.37 0.37
Biological Processes GO:0044710
GO-Score 0.37
Cellular Component GO:0030288 GO:0016021 GO:1990063 GO:0005886
GO-Score 0.13 0.12 0.12 0.07

(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.