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I-TASSER results for job id Rv3693

[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
10.18 9 3azrA CBK Rep, Mult 158,182,236,237,285,286,371,378,420
20.08 4 1w25A MG Rep, Mult 200,201,234,238
30.04 2 2yj0E FMN Rep, Mult 196,206,207
40.04 2 3ufnB ROC Rep, Mult 199,200
50.02 1 1h4pA UUU Rep, Mult 264,267,268,271
60.02 1 3l55A NA Rep, Mult 218,262,265,266
70.02 1 4w8bA BGC Rep, Mult 158,182
80.02 1 1h4pA UUU Rep, Mult 256,258,259,261,263,307
90.02 1 3n9kA BGC Rep, Mult 364,365,412,413,414
100.02 1 2oswA NA Rep, Mult 276,277,279,336
110.02 1 3d6aA MG Rep, Mult 341,356
120.02 1 3talA MN Rep, Mult 234,285

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
10.0602oykB0.4903.690.0840.5843.2.1.123NA
20.0602osxA0.4953.680.0870.5893.2.1.123412,415
30.0602jieA0.4594.810.0510.5843.2.1.21NA
40.0602jf6B0.4634.980.0400.6093.2.1.105NA
50.0601od0B0.4534.820.0400.5803.2.1.21NA
60.0602fhcA0.4606.600.0590.7233.2.1.41214
70.0603cmjA0.4594.810.0720.5913.2.1.21NA
80.0602jepA0.5522.730.0810.6143.2.1.151NA
90.0601gnxA0.4634.700.0750.5933.2.1.21NA
100.0602z1sA0.4535.100.0360.6003.2.1.21224
110.0601h1nA0.4613.660.0910.5483.2.1.4NA
120.0602e3zA0.4624.920.0290.6023.2.1.21NA
130.0601cenA0.4873.460.1040.5663.2.1.4NA
140.0601edgA0.5562.970.0600.6253.2.1.4NA
150.0603l4uA0.4575.880.0650.6573.2.1.20,3.2.1.3281
160.0601dwaM0.4734.710.0650.6073.2.1.147NA
170.0602zoxA0.4555.070.0500.5983.2.1.21NA
180.0601eceB0.4674.300.0810.5803.2.1.4237
190.0601ceoA0.4863.380.1050.5613.2.1.4NA

(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
00.150.7872.290.090.853zmrA GO:0000272 GO:0004553 GO:0005975 GO:0008152 GO:0009279 GO:0016020 GO:0016787 GO:0016798 GO:0033946 GO:0085030 GO:2000899
10.070.5512.830.080.613ndyA GO:0000272 GO:0004553 GO:0005975 GO:0008152 GO:0008810 GO:0016787 GO:0016798 GO:0030245 GO:0030246 GO:0030247
20.070.5583.230.080.633ayrA GO:0004553 GO:0005975 GO:0008152 GO:0016787 GO:0016798
30.070.5562.970.060.621edgA GO:0000272 GO:0004553 GO:0005975 GO:0008152 GO:0008810 GO:0016787 GO:0016798 GO:0030245
40.070.5633.070.070.644nf7A GO:0000272 GO:0004553 GO:0005975 GO:0008152 GO:0008810 GO:0016787 GO:0016798 GO:0030245 GO:0030246 GO:0030247
50.070.5112.830.080.573amdB GO:0004553 GO:0005576 GO:0005975 GO:0006073 GO:0008152 GO:0008422 GO:0009251 GO:0009986 GO:0016787 GO:0016798
60.070.5552.920.090.624yheA GO:0004553 GO:0005975 GO:0008152 GO:0016787 GO:0016798
70.070.5522.730.080.612jepA GO:0004553 GO:0005975 GO:0008152 GO:0016787 GO:0016798 GO:0033946
80.070.4763.640.120.564ee9A GO:0004553 GO:0005975 GO:0008152 GO:0008810 GO:0016787 GO:0016798
90.070.4763.660.080.564lx4B GO:0004553 GO:0005975 GO:0008152 GO:0016787 GO:0016798
100.070.5503.060.080.625d9nA GO:0004553 GO:0005975 GO:0006080 GO:0016985
110.070.5592.880.060.624x0vC GO:0004553 GO:0005975 GO:0008152 GO:0016787 GO:0016798
120.070.5533.210.100.634w8aA GO:0004553 GO:0005975 GO:0008152 GO:0016787 GO:0016798
130.070.5472.700.070.614im4A GO:0000272 GO:0003824 GO:0004553 GO:0005576 GO:0005975 GO:0008152 GO:0008810 GO:0016787 GO:0016798 GO:0030245 GO:0030248 GO:0045493 GO:0046555 GO:0046872 GO:2000884
140.070.5433.200.120.624w84A GO:0004553 GO:0005975 GO:0008152 GO:0016787 GO:0016798 GO:0033946
150.070.5373.000.080.614v2xA GO:0004553 GO:0005975 GO:0008152 GO:0016787 GO:0016798
160.070.5102.770.100.575bywE GO:0000272 GO:0004553 GO:0005975 GO:0008152 GO:0008810 GO:0016787 GO:0016798 GO:0030245
170.070.5082.870.080.573ncoA GO:0004553 GO:0005975 GO:0008152 GO:0016787 GO:0016798
180.070.4873.460.100.571cenA GO:0000272 GO:0004553 GO:0005975 GO:0008152 GO:0008810 GO:0016787 GO:0016798 GO:0030245
190.070.4663.730.090.563w0kA GO:0004553 GO:0005975 GO:0008152 GO:0016787 GO:0016798
200.070.4763.820.080.573qr3A GO:0000272 GO:0004553 GO:0005576 GO:0005975 GO:0008152 GO:0008810 GO:0016787 GO:0016798 GO:0030245 GO:0030248
210.070.4713.140.090.533amgB GO:0004553 GO:0005576 GO:0005975 GO:0006073 GO:0008152 GO:0008422 GO:0009251 GO:0009986 GO:0016787 GO:0016798


Consensus prediction of GO terms
 
Molecular Function GO:0052736
GO-Score 0.31
Biological Processes GO:0030243 GO:0051275 GO:0044403 GO:2000895 GO:0010411
GO-Score 0.39 0.39 0.31 0.31 0.31
Cellular Component GO:0019867 GO:0030313 GO:0044462
GO-Score 0.31 0.31 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.