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I-TASSER results for job id Rv2242

[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 1e3dB FNE Rep, Mult 26,27,28,353,354,355,364,367
20.04 2 1sq3A FE Rep, Mult 28,290,293,294
30.04 2 5fnyA O Rep, Mult 21,77,81,130,301,305
40.04 2 1cc1L FCO Rep, Mult 178,179,184,250,283,286
50.02 1 3prqX CLA Rep, Mult 340,347
60.02 1 3h3xQ FCO Rep, Mult 17,309,400,403
70.02 1 3wmgA DMU Rep, Mult 296,300
80.02 1 1yrhC FMN Rep, Mult 335,371
90.02 1 1cc1L H2S Rep, Mult 187,189,190,235,238
100.02 1 2x7aI MG Rep, Mult 316,320
110.02 1 1w5cB CLA Rep, Mult 291,298
120.02 1 1j7lA MG Rep, Mult 373,389
130.02 1 2bnwB NUC Rep, Mult 374,376
140.02 1 1q9xC DOC Rep, Mult 301,302,303
150.02 1 1t64A CA Rep, Mult 365,371
160.02 1 1uf3A CA Rep, Mult 387,389
170.02 1 3sjqC PHU Rep, Mult 146,147
180.02 1 5irxA 6EU Rep, Mult 155,280,283,284
190.02 1 3c9iC XE Rep, Mult 155,158
200.02 1 2q6qB CO Rep, Mult 142,146

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
10.0601g8kA0.3617.280.0530.6141.20.98.1NA
20.0601eulA0.3416.480.0600.5223.6.3.8181
30.0601j3uA0.3426.190.0410.5124.3.1.1383
40.0603hjbA0.3446.970.0680.5755.3.1.9NA
50.0601jtnA0.1785.050.0260.2413.2.1.17293
60.0601yfmA0.3475.930.0490.5074.2.1.2NA
70.0601h2rL0.3715.880.0360.5341.12.2.1308
80.0601h2aL0.3715.880.0390.5341.12.2.1NA
90.0601dcnB0.3215.950.0400.4694.3.2.1NA
100.0601w27A0.3576.280.0380.5344.3.1.24NA
110.0601vdkA0.3505.830.0790.5054.2.1.2391
120.0601yfeA0.3445.920.0710.5024.2.1.2NA
130.0602ebsB0.3396.520.0650.5393.2.1.15096
140.0601no3A0.3376.320.0370.5101.13.11.12NA
150.0601tj7A0.3366.010.0610.4954.3.2.1NA
160.0602frvD0.3776.030.0390.5481.12.2.1NA
170.0601cc1L0.3745.660.0480.5241.12.99.6NA
180.0602iukB0.3386.510.0490.5241.13.11.12NA
190.0601g8kE0.3607.250.0600.6091.20.98.177

(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
00.260.8001.190.070.814k1pB GO:0009405 GO:0016020
10.080.6473.350.080.752nrjA GO:0005576 GO:0009405 GO:0016020 GO:0016021 GO:0019835 GO:0020002 GO:0033644 GO:0044179
20.070.6423.620.070.775j65A GO:0030435
30.070.4724.210.030.591qoyA GO:0005576 GO:0009405 GO:0016020 GO:0016021 GO:0019835 GO:0020002 GO:0033644 GO:0042597 GO:0042802 GO:0044179 GO:0044532 GO:0051715
40.060.4165.910.050.594m1mA GO:0000086 GO:0000166 GO:0002481 GO:0002485 GO:0002489 GO:0002591 GO:0005524 GO:0005886 GO:0006810 GO:0006855 GO:0008559 GO:0009986 GO:0015893 GO:0016020 GO:0016021 GO:0016787 GO:0016887 GO:0042623 GO:0042626 GO:0042908 GO:0046581 GO:0055085 GO:0070062 GO:0072089
50.060.4136.130.050.624f4cA GO:0000166 GO:0005524 GO:0006810 GO:0006855 GO:0008559 GO:0010038 GO:0015562 GO:0016020 GO:0016021 GO:0016324 GO:0016787 GO:0016887 GO:0042626 GO:0042908 GO:0045087 GO:0050829 GO:0055085 GO:0093002
60.060.3546.100.040.523wmgA GO:0000166 GO:0005524 GO:0006810 GO:0016020 GO:0016021 GO:0016887 GO:0042626 GO:0055085
70.060.3516.570.030.533qf4B GO:0000166 GO:0005524 GO:0005886 GO:0006810 GO:0016020 GO:0016021 GO:0016887 GO:0042626 GO:0055085
80.060.3546.300.030.534q4aA GO:0000166 GO:0005524 GO:0006810 GO:0006869 GO:0016020 GO:0016021 GO:0016887 GO:0034040 GO:0042626 GO:0046872 GO:0055085
90.060.3425.900.030.494ayxA GO:0000166 GO:0005215 GO:0005524 GO:0005739 GO:0005743 GO:0006810 GO:0016020 GO:0016021 GO:0016887 GO:0032592 GO:0042626 GO:0042803 GO:0055085
100.060.3237.090.060.543uwxA GO:0000166 GO:0003677 GO:0003824 GO:0004518 GO:0005524 GO:0005737 GO:0006281 GO:0006289 GO:0006974 GO:0008270 GO:0009380 GO:0009381 GO:0009432 GO:0016887 GO:0046872 GO:0090305
110.060.3256.800.050.523zqjA GO:0000166 GO:0003677 GO:0003824 GO:0004518 GO:0005524 GO:0005618 GO:0005737 GO:0005829 GO:0005886 GO:0006281 GO:0006289 GO:0006974 GO:0008270 GO:0009380 GO:0009381 GO:0009432 GO:0016887 GO:0046872 GO:0060543 GO:0090305
120.060.2986.120.030.434a82A GO:0000166 GO:0005524 GO:0005886 GO:0006810 GO:0016020 GO:0016021 GO:0016787 GO:0016887 GO:0042626 GO:0055085
130.060.3286.490.040.514mrrA GO:0000166 GO:0005524 GO:0005886 GO:0006810 GO:0006811 GO:0016020 GO:0016021 GO:0016887 GO:0042626 GO:0046689 GO:0055085
140.060.3197.320.060.543zqjC GO:0000166 GO:0003677 GO:0003824 GO:0004518 GO:0005524 GO:0005618 GO:0005737 GO:0005829 GO:0005886 GO:0006281 GO:0006289 GO:0006974 GO:0008270 GO:0009380 GO:0009381 GO:0009432 GO:0016887 GO:0046872 GO:0060543 GO:0090305
150.060.3177.600.040.563zqjD GO:0000166 GO:0003677 GO:0003824 GO:0004518 GO:0005524 GO:0005618 GO:0005737 GO:0005829 GO:0005886 GO:0006281 GO:0006289 GO:0006974 GO:0008270 GO:0009380 GO:0009381 GO:0009432 GO:0016887 GO:0046872 GO:0060543 GO:0090305
160.060.3226.260.040.473b5wA GO:0000166 GO:0005319 GO:0005524 GO:0005886 GO:0006810 GO:0006869 GO:0008144 GO:0008289 GO:0015437 GO:0016020 GO:0016021 GO:0016787 GO:0016887 GO:0034040 GO:0042626 GO:0043190 GO:0055085 GO:1901264
170.060.3456.030.040.514pl0B GO:0000166 GO:0005524 GO:0005886 GO:0006810 GO:0015031 GO:0016020 GO:0016021 GO:0016887 GO:0030153 GO:0042626 GO:0043213 GO:0055085
180.060.2776.970.030.463ozxB GO:0000054 GO:0000166 GO:0005506 GO:0005524 GO:0005623 GO:0005852 GO:0006413 GO:0006415 GO:0016887 GO:0043024


Consensus prediction of GO terms
 
Molecular Function GO:0005524 GO:0042802 GO:0008559
GO-Score 0.07 0.07 0.07
Biological Processes GO:0009405
GO-Score 0.36
Cellular Component GO:0031224
GO-Score 0.31

(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.