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I-TASSER results for job id Rv2536

[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
10.08 4 1qghA FE Rep, Mult 55,59
20.06 3 2jstB HLT Rep, Mult 51,54,83
30.04 2 2fonB FAD Rep, Mult 62,75,76,79,135,138
40.04 2 1bpyA MG Rep, Mult 159,161
50.02 1 2wse4 CLA Rep, Mult 133,196
60.02 1 4uyoC 79M Rep, Mult 26,29
70.02 1 1bpyA MG Rep, Mult 159,161,215
80.02 1 3rguC GLC Rep, Mult 11,15,85,88,89
90.02 1 5d57D 78M Rep, Mult 28,38,42
100.02 1 3dssB CA Rep, Mult 215,219
110.02 1 1mhy1 III Rep, Mult 18,19,22,23,25,26,29,30,41,45,48
120.02 1 1jmsA MG Rep, Mult 159,161,230
130.02 1 2jstA HLT Rep, Mult 76,114
140.02 1 1kczA MG Rep, Mult 159,194,225
150.02 1 3wmn2 BCL Rep, Mult 131,135
160.02 1 3b29A LSM Rep, Mult 37,112,116
170.02 1 1xvgB BRJ Rep, Mult 8,9,12,76,80
180.02 1 2wse1 CLA Rep, Mult 129,133

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
10.1032bl2A0.5132.620.1450.6003.6.3.14NA
20.0603b8eC0.4725.620.0690.7963.6.3.912,62,200
30.0601sk6C0.3924.030.0670.5484.6.1.1NA
40.0601h8lA0.4554.930.0430.6913.4.17.22NA
50.0602v77A0.4555.200.0890.7093.4.17.1192
60.0601vncA0.5065.220.0700.8001.11.1.1091
70.0603ii9C0.4624.880.0790.6961.3.99.7NA
80.0601hxgA0.4685.070.0500.7304.2.3.9,4.1.99.759
90.0601y0vD0.4524.180.0380.6264.6.1.1NA
100.0601fziA0.5154.500.0790.7351.14.13.25NA
110.0602r0nA0.4664.730.0430.6911.3.99.742,157
120.0601mo7A0.2915.910.0460.5003.6.3.957
130.0603b8eA0.4645.360.0790.7483.6.3.9NA
140.0603djlA0.4715.180.0450.7521.3.99.-83
150.0603g4dA0.4635.140.0600.7134.2.3.13NA
160.0601eulA0.5125.180.0490.7963.6.3.8NA
170.0601fbvA0.4635.300.0350.7176.3.2.19NA
180.0601mhsA0.4704.260.0790.6563.6.3.6NA
190.0602ix6E0.4644.500.0780.6611.3.3.6NA
200.0601obrA0.4655.190.0530.7263.4.17.18NA

(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
00.250.4505.290.050.721occA GO:0004129 GO:0005506 GO:0005739 GO:0005743 GO:0006119 GO:0009055 GO:0009060 GO:0016020 GO:0016021 GO:0016491 GO:0020037 GO:0045277 GO:0046872 GO:0055114 GO:0070469 GO:1902600
10.240.5034.520.060.711m56A GO:0004129 GO:0005506 GO:0005507 GO:0005886 GO:0006119 GO:0006810 GO:0006811 GO:0009055 GO:0009060 GO:0015992 GO:0016020 GO:0016021 GO:0016491 GO:0020037 GO:0022900 GO:0046872 GO:0055114 GO:0070469 GO:1902600
20.170.5082.690.140.603aouA GO:0005886 GO:0006810 GO:0006811 GO:0006814 GO:0015078 GO:0015991 GO:0016020 GO:0016021 GO:0033177 GO:0033179
30.160.5252.550.150.603j9tR GO:0000220 GO:0005773 GO:0005774 GO:0006623 GO:0006810 GO:0006811 GO:0006878 GO:0006879 GO:0006897 GO:0007033 GO:0007035 GO:0015078 GO:0015991 GO:0015992 GO:0016020 GO:0016021 GO:0033177 GO:0033179 GO:0046961
40.120.4645.360.080.753b8eA GO:0000166 GO:0002028 GO:0005391 GO:0005524 GO:0005886 GO:0005890 GO:0006810 GO:0006811 GO:0006813 GO:0006814 GO:0006883 GO:0010107 GO:0010248 GO:0015991 GO:0016020 GO:0016021 GO:0016787 GO:0030007 GO:0030955 GO:0031402 GO:0036376 GO:0042383 GO:0043231 GO:0046872 GO:0051117 GO:0086009 GO:0090662 GO:1990573
50.070.4306.260.060.822yevA GO:0004129 GO:0005506 GO:0005507 GO:0005886 GO:0006119 GO:0006810 GO:0006811 GO:0009055 GO:0009060 GO:0015002 GO:0015992 GO:0016020 GO:0016021 GO:0016491 GO:0020037 GO:0022900 GO:0022904 GO:0046872 GO:0055114 GO:0070469 GO:1902600
60.070.5005.340.060.813b8cA GO:0000166 GO:0000287 GO:0005524 GO:0005886 GO:0005887 GO:0006754 GO:0006810 GO:0006811 GO:0008553 GO:0015991 GO:0015992 GO:0016020 GO:0016021 GO:0016787 GO:0016887 GO:0046872 GO:0051453
70.070.5144.640.050.731qleA GO:0004129 GO:0005506 GO:0005507 GO:0005886 GO:0006119 GO:0006810 GO:0006811 GO:0009055 GO:0009060 GO:0015992 GO:0016020 GO:0016021 GO:0016491 GO:0020037 GO:0022900 GO:0046872 GO:0055114 GO:0070469 GO:1902600
80.070.4225.120.100.651fftA GO:0004129 GO:0005506 GO:0005507 GO:0005886 GO:0005887 GO:0006811 GO:0009055 GO:0009060 GO:0009319 GO:0009486 GO:0015078 GO:0015453 GO:0015990 GO:0015992 GO:0016020 GO:0016021 GO:0016491 GO:0016682 GO:0019646 GO:0020037 GO:0046872 GO:0048039 GO:0055114 GO:0070469
90.070.4704.260.080.661mhsA GO:0000166 GO:0005524 GO:0005886 GO:0005887 GO:0006754 GO:0006810 GO:0006811 GO:0008553 GO:0015992 GO:0016020 GO:0016021 GO:0016787 GO:0016887 GO:0043231 GO:0046872 GO:0051453 GO:1902600
100.070.5054.340.060.703eh3A GO:0004129 GO:0005506 GO:0005886 GO:0006119 GO:0006811 GO:0009055 GO:0009060 GO:0015992 GO:0016020 GO:0016021 GO:0016491 GO:0020037 GO:0046872 GO:0055114 GO:0070469 GO:1902600
110.070.5075.240.050.793w5bA GO:0000166 GO:0005388 GO:0005509 GO:0005524 GO:0005783 GO:0005789 GO:0005793 GO:0006810 GO:0006811 GO:0006816 GO:0006942 GO:0016020 GO:0016021 GO:0016529 GO:0016787 GO:0031448 GO:0031673 GO:0031674 GO:0033017 GO:0045988 GO:0046872 GO:0048471 GO:0070588
120.070.4385.670.080.733a3yA GO:0000166 GO:0005391 GO:0005524 GO:0006810 GO:0006811 GO:0006813 GO:0006814 GO:0010248 GO:0016020 GO:0016021 GO:0016787 GO:0046872 GO:0090662
130.070.4645.320.060.743ixzA GO:0000166 GO:0000287 GO:0005391 GO:0005524 GO:0005886 GO:0005887 GO:0006810 GO:0006811 GO:0006813 GO:0006814 GO:0006883 GO:0008900 GO:0010107 GO:0010248 GO:0015991 GO:0015992 GO:0016020 GO:0016021 GO:0016787 GO:0030007 GO:0036376 GO:0043231 GO:0046872
140.070.4524.970.100.703j09A GO:0000166 GO:0005507 GO:0005524 GO:0005886 GO:0006810 GO:0006811 GO:0006812 GO:0006825 GO:0016020 GO:0016021 GO:0016787 GO:0019829 GO:0030001 GO:0046872 GO:0098655
150.060.3815.940.050.672g87A GO:0000139 GO:0001750 GO:0001917 GO:0004871 GO:0004930 GO:0005085 GO:0005794 GO:0005886 GO:0005887 GO:0005911 GO:0006468 GO:0007165 GO:0007186 GO:0007601 GO:0007602 GO:0007603 GO:0008020 GO:0009416 GO:0009583 GO:0009881 GO:0016020 GO:0016021 GO:0016038 GO:0016056 GO:0018298 GO:0022400 GO:0042622 GO:0043547 GO:0045494 GO:0046872 GO:0050896 GO:0050953 GO:0060041 GO:0060342 GO:0071482 GO:0097381
160.060.3765.930.050.651f88B GO:0000139 GO:0001750 GO:0001917 GO:0004871 GO:0004930 GO:0005085 GO:0005794 GO:0005886 GO:0005887 GO:0005911 GO:0006468 GO:0007165 GO:0007186 GO:0007601 GO:0007602 GO:0007603 GO:0008020 GO:0009416 GO:0009583 GO:0009881 GO:0016020 GO:0016021 GO:0016038 GO:0016056 GO:0018298 GO:0022400 GO:0042622 GO:0043547 GO:0045494 GO:0046872 GO:0050896 GO:0050953 GO:0060041 GO:0060342 GO:0071482 GO:0097381
170.060.4075.040.080.634umvA GO:0000166 GO:0005886 GO:0006812 GO:0016020 GO:0016021 GO:0016787 GO:0019829 GO:0030001 GO:0046872 GO:0098655
180.060.4395.270.030.654bbjA GO:0000166 GO:0005886 GO:0006812 GO:0016020 GO:0016021 GO:0016787 GO:0019829 GO:0046872 GO:0098655


Consensus prediction of GO terms
 
Molecular Function GO:0020037 GO:0005506 GO:0004129 GO:0036442 GO:0044769
GO-Score 0.43 0.43 0.43 0.31 0.31
Biological Processes GO:0030001 GO:0009060 GO:0006119 GO:0015991 GO:0072666 GO:0006605 GO:0055070 GO:0007034 GO:0016192 GO:0046916 GO:0051452 GO:0055072 GO:0006996
GO-Score 0.53 0.43 0.43 0.38 0.31 0.31 0.31 0.31 0.31 0.31 0.31 0.31 0.31
Cellular Component GO:0016021 GO:0033177 GO:0019866 GO:0098803 GO:0031966 GO:0070069 GO:0005886 GO:0016471
GO-Score 0.65 0.60 0.50 0.50 0.50 0.50 0.44 0.31

(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.