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I-TASSER results for job id Rv0074

[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
10.77 191 3dc8A ZN Rep, Mult 74,76,185,313
20.09 24 3n2cD LWY Rep, Mult 74,76,155,185,192,193,226,228,246,272,275,313,315
30.08 18 4c5yA ZN Rep, Mult 74,185,226,246
40.05 11 3be7E ARG Rep, Mult 155,191,192,193,226,228,246,268,271,275,287,290,291,294,313,316
50.01 3 3mkvF CO3 Rep, Mult 155,192,193,228,313
60.01 2 3feqN ZN Rep, Mult 155,226,246
70.01 2 3be7F MG Rep, Mult 141,394
80.00 1 3dugA ZN Rep, Mult 302,341
90.00 1 3o7uA PXN Rep, Mult 98,101,102,105,130

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
10.2833egjA0.6703.560.1800.7933.5.1.25309
20.2452qt3A0.7313.130.1480.8373.5.99.468,363
30.2112vhlB0.6813.630.1800.8103.5.1.25NA
40.1992uz9A0.7353.380.1590.8543.5.4.3112,133
50.1951xrtA0.6773.370.1560.7863.5.2.3NA
60.1932g3fA0.7543.370.1620.8663.5.2.7NA
70.1872puzA0.7423.490.2170.8613.5.2.7NA
80.1222gokA0.7413.500.2140.8613.5.2.7313
90.1173iv8D0.6733.500.1800.7933.5.1.25217
100.1141k6wA0.7353.430.1690.8543.5.4.1NA
110.1121ra0A0.7313.500.1720.8543.5.4.1NA
120.1072i9uA0.7163.340.1460.8323.5.4.3NA
130.0701zzmA0.4943.370.1620.5793.1.21.-312
140.0601ie7C0.7013.410.1420.8183.5.1.5NA
150.0602ftwA0.6944.210.1530.8593.5.2.2NA
160.0603e0lA0.7333.360.1630.8523.5.4.3NA
170.0601a5kC0.7063.340.1590.8203.5.1.5NA
180.0601e9yB0.7013.410.1270.8183.5.1.5NA
190.0602ftyA0.6974.450.1530.8763.5.2.2NA
200.0603griB0.6793.740.1420.8033.5.2.3171
210.0603d6nA0.7023.580.1520.8253.5.2.3312,313
220.0601nfgA0.6954.150.1610.8493.5.2.2NA
230.0601m7jA0.7234.190.1580.8863.5.1.81313
240.0601p1mA0.7283.090.1730.8253.5.4.28NA
250.0603giqA0.7213.920.1600.8743.5.1.8225,348,351,355
260.0602vunD0.6913.240.1840.7933.5.2.18107
270.0601k1dA0.7004.080.1570.8543.5.2.-313
280.0601onxA0.6923.690.1900.8153.4.19.-313
290.0601kraC0.7063.340.1620.8203.5.1.5332
300.0602oodA0.7293.290.1700.8423.5.4.3NA
310.0602p50A0.6743.630.1910.8003.5.1.25NA
320.0602qt3B0.7303.140.1450.8373.5.99.468,363

(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
00.560.9141.080.260.933be7A
10.560.8792.090.280.933mkvA GO:0016787 GO:0016810 GO:0046872
20.550.8871.880.280.932qs8A GO:0016787 GO:0016810 GO:0046872
30.540.8772.000.270.923n2cA
40.470.7423.010.150.843hpaA
50.450.6933.760.160.833hm7B GO:0000256 GO:0004038 GO:0006144 GO:0008270 GO:0016787 GO:0016810 GO:0016812 GO:0046872 GO:0050897
60.440.6743.980.160.823e74B GO:0000256 GO:0004038 GO:0005737 GO:0006144 GO:0008270 GO:0009442 GO:0016787 GO:0016810 GO:0046872 GO:0050897
70.390.6923.700.190.821ybqA GO:0005737 GO:0005829 GO:0006508 GO:0008233 GO:0008237 GO:0008270 GO:0008798 GO:0016787 GO:0016810 GO:0046872
80.390.9031.640.280.943mtwA GO:0016787 GO:0016810 GO:0046872
90.380.8652.700.260.954c60A GO:0006508 GO:0016787 GO:0016805 GO:0016810 GO:0046872 GO:0102009 GO:1900817
100.380.8373.150.210.944whbA GO:0016787 GO:0016810
110.370.6844.260.140.853dc8A GO:0005737 GO:0016787 GO:0016810 GO:0046872
120.350.7203.920.160.873gipA GO:0016787 GO:0016810 GO:0016811 GO:0047421
130.350.8332.520.270.912p9bA GO:0016787 GO:0016810
140.320.8373.110.180.944ub9A GO:0016787 GO:0016810
150.310.6913.240.180.792vunA GO:0016787 GO:0016810 GO:0043792 GO:0046872 GO:0051187
160.290.6994.110.160.853sfwA GO:0005737 GO:0016787 GO:0016810 GO:0046872
170.290.7063.490.200.823nqbA GO:0000034 GO:0006146 GO:0016787 GO:0016810
180.280.7004.080.160.851k1dA GO:0005737 GO:0016787 GO:0016810 GO:0046872
190.240.6553.940.220.783ooqF GO:0016787 GO:0016810 GO:0019239
200.200.7033.410.130.824z42C GO:0005737 GO:0006807 GO:0009039 GO:0016151 GO:0016787 GO:0016810 GO:0019627 GO:0043419 GO:0046872
210.150.7703.120.180.884l9xB GO:0004040 GO:0016787 GO:0016810 GO:0046872
220.130.7563.090.190.864dzhA GO:0004000 GO:0016787 GO:0016810 GO:0019700 GO:0046872 GO:0050270
230.130.7234.190.160.891m7jA GO:0016787 GO:0016810 GO:0016811 GO:0046872 GO:0047420
240.120.6964.160.170.851nfgA GO:0005737 GO:0016787 GO:0016810 GO:0046872
250.110.6964.210.150.862ftwA GO:0004157 GO:0005615 GO:0005737 GO:0006208 GO:0008270 GO:0016787 GO:0016810 GO:0046872
260.110.6773.370.160.791xrtA GO:0004151 GO:0006221 GO:0008270 GO:0016787 GO:0016810 GO:0016812 GO:0044205 GO:0046872
270.110.7213.350.150.833ighX GO:0006259 GO:0016810 GO:0016888
280.100.7023.770.140.834bjhA GO:0004151 GO:0006221 GO:0008270 GO:0016787 GO:0016810 GO:0016812 GO:0044205 GO:0046872
290.100.6963.880.150.833mpgA GO:0004151 GO:0006221 GO:0008270 GO:0009220 GO:0016787 GO:0016810 GO:0016812 GO:0044205 GO:0046872
300.080.6964.140.160.851gkrA GO:0000256 GO:0004038 GO:0008270 GO:0016787 GO:0016810 GO:0046872 GO:0050897
310.080.7053.320.150.813icjA GO:0006259 GO:0016810 GO:0016888 GO:0046872
320.080.6894.100.140.844tqtD GO:0004157 GO:0005737 GO:0016787 GO:0016810


Consensus prediction of GO terms
 
Molecular Function GO:0016810 GO:0046872
GO-Score 0.80 0.80
Biological Processes
GO-Score
Cellular Component
GO-Score

(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.