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I-TASSER results for job id Rv0787

[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 1iw7P MG Rep, Mult 306,310
20.04 2 1jb0J CLA Rep, Mult 226,229,230
30.04 2 4f8hB LMD Rep, Mult 229,230,233
40.02 1 2cixA MAN Rep, Mult 283,284
50.02 1 2e75G OPC Rep, Mult 302,306
60.02 1 2dkiA XE Rep, Mult 205,234,242,243,267
70.02 1 1js4B BGC Rep, Mult 211,213,230,234
80.02 1 1hxxA C8E Rep, Mult 269,270,284
90.02 1 2b0qA MG Rep, Mult 215,250
100.02 1 3a8eA CE5 Rep, Mult 233,236,237
110.02 1 3fefA MG Rep, Mult 176,198
120.02 1 3rf6A MG Rep, Mult 46,299
130.02 1 3kc2B MG Rep, Mult 44,46,299
140.02 1 3rkoL LFA Rep, Mult 227,230,231,269
150.02 1 3dtbA BCT Rep, Mult 195,289,290,291,292
160.02 1 2boqA ZN Rep, Mult 273,299
170.02 1 1ia6A CA Rep, Mult 247,250,251
180.02 1 2hzyA DHJ Rep, Mult 242,243
190.02 1 3cskA MG Rep, Mult 280,282,294

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
10.0601od2A0.3186.570.0380.5426.3.4.14,6.4.1.2228
20.0602pdaA0.3537.140.0380.6491.2.7.1NA
30.0601js4A0.3895.930.0500.6213.2.1.4NA
40.0602zciA0.3756.310.0350.6114.1.1.32NA
50.0602a3lA0.3805.880.0380.5893.5.4.6234,263,264
60.0603eifA0.3806.630.0420.6553.4.21.110NA
70.0601ks8A0.3905.970.0640.6213.2.1.4NA
80.0601yq2A0.3886.470.0620.6523.2.1.23NA
90.0601oqzB0.3866.230.0390.6363.5.1.93NA
100.0601uyrA0.3776.430.0440.6336.4.1.2,6.3.4.14NA
110.0601ojnA0.3846.450.0470.6524.2.2.1NA
120.0603h6oC0.3746.460.0510.6182.7.1.40261
130.0601i8qA0.3776.510.0420.6364.2.2.1193
140.0603gm8A0.3776.750.0290.6683.2.1.-NA
150.0603hqqX0.3816.410.0420.6242.7.1.40222,224,230
160.0603dt7A0.3876.410.0220.6394.1.1.32NA
170.0601f1sA0.3766.440.0440.6364.2.2.1NA
180.0601ksdA0.3915.920.0550.6183.2.1.4NA
190.0601cb8A0.4066.480.0420.6904.2.2.5NA

(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
00.070.6235.030.070.883eo7A GO:0000166 GO:0016491 GO:0055114
10.060.4196.210.050.694krgA GO:0008152 GO:0008168 GO:0032259
20.060.4116.130.020.674ineA GO:0000773 GO:0005737 GO:0006656 GO:0008152 GO:0008168 GO:0016740 GO:0032259 GO:0080101
30.060.3046.830.050.531ox0A GO:0003824 GO:0006633 GO:0008152 GO:0016740 GO:0016746 GO:0016747 GO:0033817 GO:0046872
40.060.3087.170.060.574nyuA GO:0003824 GO:0004099 GO:0004553 GO:0005576 GO:0005975 GO:0016787 GO:0016810 GO:0030246
50.060.3186.320.060.522bh2A GO:0003723 GO:0005506 GO:0006364 GO:0006396 GO:0008168 GO:0008173 GO:0016740 GO:0031167 GO:0032259 GO:0046872 GO:0051536 GO:0051539 GO:0070041 GO:0070475
60.060.2775.390.020.413ge6A GO:0000166 GO:0016491 GO:0055114
70.060.2785.130.070.401bkjA GO:0008218 GO:0016491 GO:0052873 GO:0055114
80.060.2705.930.040.424eviA GO:0008168 GO:0008171 GO:0016740 GO:0032259 GO:0046983
90.060.2966.230.050.484mwzB GO:0008168 GO:0016740 GO:0032259 GO:0046872 GO:0051536 GO:0051539
100.060.2465.930.030.403bkwA GO:0008152 GO:0008168 GO:0032259
110.060.2835.180.090.414dn2A GO:0000166 GO:0016491 GO:0055114
120.060.2835.310.060.422freA GO:0000166 GO:0016491 GO:0055114
130.060.2425.790.060.383kkzA GO:0046872 GO:0051536 GO:0051539
140.060.2555.990.060.412h1rB GO:0000154 GO:0000179 GO:0005737 GO:0006364 GO:0008168 GO:0008649 GO:0016740 GO:0031167 GO:0032259
150.060.2845.840.080.443d2lC GO:0008168 GO:0016740 GO:0032259
160.060.2705.700.080.412r01A GO:0000166 GO:0016491 GO:0046872 GO:0055114
170.060.2735.610.050.433l8dA GO:0008152 GO:0008168 GO:0016740 GO:0032259
180.060.2725.170.060.393ek3A GO:0000166 GO:0016491 GO:0055114


Consensus prediction of GO terms
 
Molecular Function GO:0000166 GO:0016491 GO:0080101 GO:0000773 GO:0046872 GO:0033817 GO:0030246 GO:0004099 GO:0004553
GO-Score 0.07 0.07 0.07 0.07 0.06 0.06 0.06 0.06 0.06
Biological Processes GO:0032259 GO:0055114 GO:0006656 GO:0006633 GO:0005975
GO-Score 0.12 0.07 0.07 0.06 0.06
Cellular Component GO:0005737 GO:0005576
GO-Score 0.07 0.06

(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.