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I-TASSER results for job id Rv1648

[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
10.13 7 5f5jA III Rep, Mult 41,67,70,74,109,113,130,131,132,133,135,173,174,175,176,180
20.10 5 4h1dA DFP Rep, Mult 70,74,132,133,134,135,136,139,165,180
30.06 3 3zmhA L62 Rep, Mult 69,70,73,74,77,135,138,139,142,165,173,180
40.04 2 2xtvA MC3 Rep, Mult 19,72,73,75,76,79
50.04 2 3m2rD F43 Rep, Mult 84,85,89,90,142,145
60.04 2 1frfL SF4 Rep, Mult 11,180
70.02 1 2xtvA MC3 Rep, Mult 73,76,77,79,80,161
80.02 1 2xtvA MC3 Rep, Mult 104,108,182,186,189
90.02 1 2xtvA MC3 Rep, Mult 60,91,95,99
100.02 1 2xtvA MC3 Rep, Mult 46,56,59,103,110
110.02 1 2nr9A PA6 Rep, Mult 41,61

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
10.3373b45A0.6091.410.1230.6383.4.21.10521,63,73
20.0602ouyA0.4595.890.0470.7573.1.4.1776,169
30.0601e1eB0.4485.970.0530.7433.2.1.21NA
40.0601qoxA0.4495.880.0630.7313.2.1.21NA
50.0601tr1D0.4046.090.0640.6983.2.1.21NA
60.0603b8eA0.4076.030.0340.6983.6.3.9NA
70.0601myrA0.4595.880.0400.7463.2.1.147NA
80.0601e6vA0.4685.300.0840.7132.8.4.1NA
90.0601fpsA0.4645.290.0670.7132.5.1.1,2.5.1.10NA
100.0601mo7A0.2515.870.0580.4033.6.3.9NA
110.0603g4dA0.4845.920.0680.8024.2.3.13NA
120.0602nr9A0.6152.040.1200.6683.4.21.10573,142
130.0603b8eC0.4086.290.0460.7203.6.3.9NA
140.0601bgaA0.4525.890.0590.7313.2.1.21NA
150.0601rqiA0.4515.800.0910.7162.5.1.10NA
160.0602zoxA0.4325.300.0650.6573.2.1.2184,89
170.0601v03A0.4325.550.0400.6723.2.1.21NA
180.0601hbmB0.4515.160.0730.6792.8.4.1NA
190.0603ixzA0.4655.550.0580.7283.6.3.10NA
200.0602e9lA0.4525.940.0540.7393.2.1.21NA

(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
00.220.5391.590.130.573odjA GO:0004252 GO:0005886 GO:0006508 GO:0008233 GO:0008236 GO:0016020 GO:0016021 GO:0016485 GO:0016787 GO:0042802
10.200.6081.590.120.655f5bA GO:0004175 GO:0004252 GO:0005886 GO:0005887 GO:0006508 GO:0008233 GO:0008236 GO:0016020 GO:0016021 GO:0016485 GO:0016787
20.140.6152.040.120.672nr9A GO:0004252 GO:0005886 GO:0006508 GO:0008233 GO:0008236 GO:0016020 GO:0016021 GO:0016485 GO:0016787 GO:0042802
30.070.3786.010.060.624av3B GO:0000287 GO:0004427 GO:0005509 GO:0005886 GO:0005887 GO:0006810 GO:0006811 GO:0006814 GO:0009678 GO:0015081 GO:0015992 GO:0016020 GO:0016021 GO:0016787 GO:0030955 GO:0035725 GO:0042803 GO:0046872
40.070.4065.710.040.652ongA GO:0000287 GO:0008152 GO:0010333 GO:0016829 GO:0046872
50.070.4885.540.060.765c05B GO:0000287 GO:0008152 GO:0010333 GO:0016829 GO:0046872
60.070.4745.780.050.763saeA GO:0000287 GO:0005737 GO:0008152 GO:0010333 GO:0016829 GO:0046872 GO:0052681
70.070.5025.650.060.801n1zA GO:0000287 GO:0008152 GO:0009507 GO:0009536 GO:0010333 GO:0016829 GO:0016853 GO:0046211 GO:0046872 GO:0047926
80.070.4445.900.050.733n0fA GO:0000287 GO:0008152 GO:0009507 GO:0009536 GO:0010333 GO:0016829 GO:0034009 GO:0046872
90.060.3895.980.050.653s9vB GO:0000287 GO:0003824 GO:0008152 GO:0009507 GO:0009536 GO:0010333 GO:0016829 GO:0016853 GO:0046872 GO:0050554 GO:0050559
100.060.3845.730.020.632j5cB GO:0000287 GO:0008152 GO:0010333 GO:0016829 GO:0046872
110.060.4635.480.090.744a01A GO:0004427 GO:0005773 GO:0005774 GO:0006810 GO:0006811 GO:0009678 GO:0015992 GO:0016020 GO:0016021 GO:0016787 GO:0046872 GO:0055085
120.060.4725.900.070.774gaxA GO:0000287 GO:0008152 GO:0010333 GO:0016829 GO:0034006 GO:0046872
130.060.5135.490.060.824av6A GO:0000287 GO:0004427 GO:0005509 GO:0005886 GO:0005887 GO:0006810 GO:0006811 GO:0006814 GO:0009678 GO:0015081 GO:0015992 GO:0016020 GO:0016021 GO:0016787 GO:0030955 GO:0035725 GO:0042803 GO:0046872
140.060.5095.720.060.815dhiA GO:0000287 GO:0005737 GO:0008152 GO:0010333 GO:0016114 GO:0016829 GO:0046872
150.060.4845.920.070.803g4dA GO:0000287 GO:0008152 GO:0010333 GO:0016114 GO:0016829 GO:0046872 GO:0047461
160.060.3556.700.050.645bv7A GO:0004607 GO:0004623 GO:0005576 GO:0005615 GO:0006629 GO:0006644 GO:0006656 GO:0008202 GO:0008203 GO:0008374 GO:0016740 GO:0016746 GO:0030301 GO:0034186 GO:0034364 GO:0034372 GO:0034375 GO:0034435 GO:0042157 GO:0042158 GO:0042632 GO:0043691 GO:0046470 GO:0046688 GO:0051384 GO:0070062 GO:0090107
170.060.3675.730.060.593fhnA GO:0005783 GO:0005789 GO:0006810 GO:0006890 GO:0015031 GO:0016020 GO:0016192 GO:0048193 GO:0070939
180.060.3145.990.080.534ylfA GO:0005737 GO:0006221 GO:0016491 GO:0046872 GO:0050660 GO:0051536 GO:0051537 GO:0055114


Consensus prediction of GO terms
 
Molecular Function GO:0004252 GO:0042802
GO-Score 0.46 0.33
Biological Processes GO:0016485
GO-Score 0.46
Cellular Component GO:0031226 GO:0016021
GO-Score 0.50 0.49

(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.