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I-TASSER results for job id Rv0218

[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
10.34 25 1ogpF MTQ Rep, Mult 291,292,293,294,297,343,344,377,379,385,414,419,427,428,430,431,432,433
20.07 5 1xdqA O Rep, Mult 343,344,427,428
30.03 2 1soxA HEM Rep, Mult 104,136,137,192,193,196,198,199,203,204,207,208
40.01 1 1xdqA MO Rep, Mult 290,343,344,428
50.01 1 3c46A 2HP Rep, Mult 363,367,368,370
60.01 1 1lm1A F3S Rep, Mult 414,415,416,418,419,420,421,431

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
10.0661soxA0.5802.610.1940.6241.8.3.1NA
20.0603ffzA0.3356.960.0390.5363.4.24.69NA
30.0601llwA0.3637.460.0450.6271.4.7.1NA
40.0602e8yA0.3367.270.0580.5663.2.1.41290,413
50.0602vr5A0.3387.000.0250.5503.2.1.-NA
60.0602q1fA0.3557.460.0400.6024.2.2.21357
70.0602p4eA0.3457.200.0420.5793.4.21.-NA
80.0602wanA0.3537.250.0280.5843.2.1.41NA
90.0602fahA0.3417.670.0510.5974.1.1.32NA
100.0603bpsA0.3327.000.0640.5433.4.21.-NA
110.0602jkpB0.3357.490.0480.5753.2.1.20NA
120.0602e9bA0.3577.070.0300.5843.2.1.41NA
130.0601j0mA0.3497.120.0500.5634.2.2.12428
140.0601l5jA0.3447.230.0560.5614.2.1.3427
150.0602vuaA0.2916.940.0450.4713.4.24.69NA
160.0601ojnA0.3356.810.0350.5364.2.2.1NA
170.0602zxqA0.3447.790.0560.6093.2.1.97NA
180.0601oqzB0.3397.380.0800.5753.5.1.93438
190.0601k32A0.3437.520.0370.5843.4.21.-NA
200.0601rw9A0.3366.670.0330.5254.2.2.5NA

(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
00.160.5802.610.190.621soxA GO:0005739 GO:0005758 GO:0006790 GO:0008482 GO:0016491 GO:0020037 GO:0030151 GO:0042128 GO:0043546 GO:0046872 GO:0055114
10.070.4213.790.200.482xtsA GO:0016491 GO:0030151 GO:0042128 GO:0055114
20.060.4092.440.220.442blfA GO:0016491 GO:0030151 GO:0042128 GO:0055114
30.060.2397.080.050.393rpmA GO:0004553 GO:0004563 GO:0005576 GO:0005618 GO:0005975 GO:0008152 GO:0016020 GO:0016787 GO:0016798
40.060.2517.400.050.421kbiA GO:0003824 GO:0004460 GO:0005739 GO:0005743 GO:0005758 GO:0005829 GO:0006089 GO:0006626 GO:0010181 GO:0016491 GO:0020037 GO:0046872 GO:0055114 GO:0070469
50.060.4192.950.140.462bihA GO:0006809 GO:0016491 GO:0020037 GO:0030151 GO:0042128 GO:0043546 GO:0046872 GO:0050464 GO:0055114
60.060.4082.160.210.431ogpA GO:0005739 GO:0005777 GO:0005829 GO:0006790 GO:0008482 GO:0010477 GO:0015994 GO:0016491 GO:0030151 GO:0042128 GO:0046872 GO:0055114
70.060.2127.020.040.353mjmA GO:0004151 GO:0006221 GO:0008270 GO:0016787 GO:0016812 GO:0019856 GO:0044205 GO:0046872
80.060.4121.570.210.433hbgA GO:0005739 GO:0005758 GO:0006790 GO:0008482 GO:0016491 GO:0020037 GO:0030151 GO:0042128 GO:0043546 GO:0046872 GO:0055114
90.060.2426.950.050.393mcaA GO:0000166 GO:0002181 GO:0002182 GO:0003746 GO:0003924 GO:0005525 GO:0005622 GO:0005737 GO:0005829 GO:0006412 GO:0006414 GO:0006417 GO:0032790
100.060.3902.600.220.434pw3A GO:0008482 GO:0016491 GO:0030151 GO:0042128 GO:0055114
110.060.1907.220.030.325c0xC GO:0000176 GO:0000177 GO:0000178 GO:0000467 GO:0003723 GO:0005634 GO:0005654 GO:0005730 GO:0005737 GO:0006364 GO:0006396 GO:0006401 GO:0006402 GO:0016072 GO:0017091 GO:0034427 GO:0034473 GO:0034475 GO:0034476 GO:0043628 GO:0043928 GO:0070478 GO:0070481 GO:0070651 GO:0071028 GO:0071035 GO:0071038 GO:0071042 GO:0071051
120.060.3362.980.210.371xdqC GO:0016491 GO:0016667 GO:0016672 GO:0030091 GO:0030288 GO:0042128 GO:0042597 GO:0043546 GO:0046872 GO:0055114 GO:1901530
130.060.1866.770.020.303p2mA GO:0052689
140.060.1916.610.060.311sgfG GO:0004175 GO:0004252 GO:0005057 GO:0005615 GO:0005634 GO:0006508 GO:0007165 GO:0008083 GO:0008233 GO:0008236 GO:0016787 GO:0016811 GO:0043234 GO:0046872 GO:0070062
150.060.1675.270.040.232j3wB
160.060.1605.820.050.231c3gA GO:0003677 GO:0005634 GO:0005737 GO:0006413 GO:0006457 GO:0007049 GO:0022627 GO:0035719 GO:0051082 GO:0051787 GO:0070843 GO:0071630
170.060.0964.570.040.121aw3A GO:0005737 GO:0005739 GO:0005783 GO:0005789 GO:0009055 GO:0016020 GO:0016021 GO:0019899 GO:0020037 GO:0031090 GO:0043231 GO:0046686 GO:0046872 GO:0055114 GO:0070062
180.060.0924.570.010.122i89A GO:0005739 GO:0005741 GO:0005743 GO:0008047 GO:0016020 GO:0016021 GO:0020037 GO:0043085 GO:0043231 GO:0045153 GO:0046872 GO:0055114


Consensus prediction of GO terms
 
Molecular Function GO:0046914 GO:0046906 GO:0016670 GO:0050662
GO-Score 0.55 0.43 0.33 0.33
Biological Processes GO:0071941 GO:0042126 GO:0055114
GO-Score 0.55 0.55 0.32
Cellular Component GO:0031970 GO:0005740
GO-Score 0.43 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.