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I-TASSER results for job id Rv1078

[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
10.05 3 1n38A CH1 Rep, Mult 218,219,226,231,232,240
20.04 2 3gwoA JEF Rep, Mult 162,166
30.04 2 3jzmE MG Rep, Mult 172,177
40.04 2 1nkzA RG1 Rep, Mult 226,231,232
50.04 2 2z8yD SF4 Rep, Mult 230,232,233,238,240
60.04 2 4yfkC 4C6 Rep, Mult 203,207
70.02 1 3mrzX MG Rep, Mult 183,184
80.02 1 3i8gQ MG Rep, Mult 225,228
90.02 1 4tt0A IOD Rep, Mult 158,161
100.02 1 1oczB HEA Rep, Mult 117,154
110.02 1 2pywB EDO Rep, Mult 116,120,148,151
120.02 1 4bo7D J2T Rep, Mult 92,96,149,153
130.02 1 3ehbB HEA Rep, Mult 151,228
140.02 1 3sgf0 MG Rep, Mult 200,201
150.02 1 3a9qG CA Rep, Mult 230,234
160.02 1 3perB PO4 Rep, Mult 109,112,157
170.02 1 3spaA III Rep, Mult 107,111,175,180
180.02 1 4ev6E MG Rep, Mult 117,217
190.02 1 1mz9B VDY Rep, Mult 151,154,158
200.02 1 2c1hA MG Rep, Mult 94,146

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
10.0601n1hA0.4825.410.0550.7582.7.7.4893
20.0601ox0A0.3905.950.0410.6672.3.1.41NA
30.0601yq3A0.3895.480.0400.6291.3.5.1NA
40.0603cf4A0.3936.200.0230.7041.2.99.2226
50.0601h16A0.3895.560.0230.6042.3.1.54NA
60.0603b98A0.3916.060.0360.6755.3.99.4NA
70.0602vz8B0.3945.930.0390.6882.3.1.85NA
80.0602pnrB0.3865.440.0590.6132.7.11.2NA
90.0602q1fA0.4065.280.0490.6254.2.2.21NA
100.0602jfdA0.2846.470.0210.5292.3.1.8592
110.0602vz8A0.3925.850.0490.6752.3.1.85NA
120.0602vz9B0.3405.980.0680.5832.3.1.85NA
130.0601e7pA0.3755.500.0460.6131.3.99.1NA
140.0601b0pA0.3955.870.0470.6671.2.7.1NA
150.0603crlB0.4015.630.0690.6622.7.11.2217,228
160.0602r7oA0.3905.300.0260.6252.7.7.48NA
170.0603cskA0.4075.680.0550.6543.4.14.4218
180.0601z0hB0.3296.220.0570.5673.4.24.69164
190.0602pnqB0.3936.030.0360.7003.1.3.43230

(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
00.070.4715.600.060.763m1cA GO:0016020 GO:0016021 GO:0019012 GO:0019031 GO:0019064 GO:0020002 GO:0033644 GO:0039663 GO:0044174 GO:0044175 GO:0046718 GO:0055036
10.060.3245.920.040.542xqyA GO:0016020 GO:0016021 GO:0019012 GO:0019031 GO:0019064 GO:0020002 GO:0033644 GO:0039663 GO:0046718 GO:0055036
20.060.4765.550.040.774xhjA GO:0016020 GO:0016021 GO:0019012 GO:0019031 GO:0019064 GO:0020002 GO:0033644 GO:0039663 GO:0044174 GO:0044175 GO:0046718 GO:0055036
30.060.3216.390.040.604bhtA GO:0004354 GO:0005737 GO:0005829 GO:0006520 GO:0006537 GO:0016491 GO:0016639 GO:0042802 GO:0055114
40.060.3116.220.050.572zwiB GO:0016740 GO:0016757 GO:0046872
50.060.3126.300.050.573f41A GO:0004725 GO:0016158 GO:0016311 GO:0016787 GO:0016791 GO:0035335
60.060.3086.020.060.533r3jA GO:0004354 GO:0006520 GO:0006537 GO:0016491 GO:0016639 GO:0020011 GO:0055114
70.060.2856.700.040.544zchA GO:0002376 GO:0005102 GO:0005125 GO:0005164 GO:0005576 GO:0005615 GO:0005654 GO:0005737 GO:0005829 GO:0005886 GO:0006955 GO:0007165 GO:0008283 GO:0008284 GO:0016020 GO:0016021 GO:0030890 GO:0033209 GO:0043488 GO:0048298 GO:0048471 GO:0070062
80.060.4455.570.070.733phf1 GO:0016020 GO:0016021 GO:0019012 GO:0019031 GO:0019064 GO:0020002 GO:0033644 GO:0039663 GO:0046718 GO:0055036
90.060.2976.260.020.533lstA GO:0008168 GO:0008171 GO:0032259
100.060.2876.530.040.551r4qL GO:0016787 GO:0017148 GO:0030598
110.060.2865.510.050.452wwdA GO:0003796 GO:0005975 GO:0008152 GO:0009253 GO:0016787 GO:0016798 GO:0016998
120.060.2786.380.040.511f0kA GO:0005886 GO:0005975 GO:0007049 GO:0008360 GO:0009252 GO:0016020 GO:0016740 GO:0016757 GO:0016758 GO:0030259 GO:0050511 GO:0051301 GO:0051991 GO:0071555
130.060.3385.980.050.581v5vA GO:0004047 GO:0006546 GO:0008483 GO:0016740 GO:0019464 GO:0032259
140.060.2685.840.060.451p2fA GO:0000160 GO:0003677 GO:0005622 GO:0006351 GO:0006355 GO:0046872
150.060.2486.450.060.462eg4A GO:0004792 GO:0016740 GO:0046872
160.060.3186.410.040.584qrzA GO:0005215 GO:0006810
170.060.4845.440.060.762cse1 GO:0000166 GO:0001172 GO:0003723 GO:0003968 GO:0016740 GO:0016779 GO:0019012 GO:0019013 GO:0019028 GO:0019079 GO:0032774
180.060.3365.240.020.512wbeC GO:0000166 GO:0000278 GO:0000922 GO:0001578 GO:0003774 GO:0003777 GO:0005524 GO:0005634 GO:0005737 GO:0005783 GO:0005794 GO:0005813 GO:0005818 GO:0005819 GO:0005856 GO:0005871 GO:0005873 GO:0005874 GO:0005875 GO:0007018 GO:0007030 GO:0007049 GO:0007052 GO:0007059 GO:0007067 GO:0007100 GO:0008017 GO:0008574 GO:0009306 GO:0022008 GO:0031535 GO:0042998 GO:0045169 GO:0045478 GO:0048085 GO:0051289 GO:0051298 GO:0051299 GO:0051301 GO:0072686 GO:0090307 GO:0097431 GO:1990498


Consensus prediction of GO terms
 
Molecular Function GO:0046872 GO:0016757 GO:0042802 GO:0004354
GO-Score 0.06 0.06 0.06 0.06
Biological Processes GO:0044800 GO:0046718
GO-Score 0.36 0.36
Cellular Component GO:0033643 GO:0036338 GO:0044218
GO-Score 0.36 0.36 0.36

(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.