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I-TASSER results for job id Rv2126c

[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
10.06 3 1go7P CA Rep, Mult 224,225,226,238,239,240,243
20.04 2 3aodA MIY Rep, Mult 119,122,125
30.04 2 1af0A CA Rep, Mult 218,219,220,229,230,231,234
40.04 2 2r3cA III Rep, Mult 42,45,48,49,53
50.04 2 4u5tA 3CG Rep, Mult 36,43
60.02 1 2z8xA CA Rep, Mult 100,101,103,112,113,114
70.02 1 3kllA MAL Rep, Mult 238,245,246,247,248
80.02 1 3rgmA MTN Rep, Mult 85,86,87,103
90.02 1 3kllA MAL Rep, Mult 85,100,101,102,103,132
100.02 1 3vh7E MG Rep, Mult 32,35
110.02 1 5lqxV III Rep, Mult 44,48,64
120.02 1 1aklA CA Rep, Mult 165,166,167,169,176,177,178,181
130.02 1 4wzsA NUC Rep, Mult 28,29
140.02 1 4il6x CLA Rep, Mult 30,31
150.02 1 1af0A CA Rep, Mult 238,239,240,241
160.02 1 3wmgA DMU Rep, Mult 34,38
170.02 1 3l36A DTR Rep, Mult 51,52
180.02 1 3a6zA CA Rep, Mult 124,125,127,128,130,137,138,139,142

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
10.0603btaA0.3555.950.0440.6023.4.24.69222
20.0601ynnJ0.2645.840.0370.4342.7.7.6111
30.0603g61A0.3965.120.0600.6023.6.3.44NA
40.0601x87A0.3606.220.0600.6374.2.1.49NA
50.0602jkbA0.3656.110.0590.6333.2.1.18,4.2.2.15NA
60.0601jqoA0.3706.360.0260.6564.1.1.31NA
70.0603hmjA0.3686.040.0520.6172.3.1.86NA
80.0601oqzB0.3706.090.0890.6483.5.1.93NA
90.0602qf7B0.3736.350.0550.6686.4.1.1NA
100.0603e1hA0.3625.670.0500.5822.3.1.74NA
110.0601tedA0.3545.690.0490.5662.3.1.74NA
120.0601p4rA0.3716.320.0530.6642.1.2.3,3.5.4.10NA
130.0601br2A0.3066.400.0380.5393.6.1.32NA
140.0601ygpA0.3566.590.0310.6482.4.1.1NA
150.0601fbvA0.3765.540.0550.5946.3.2.19NA
160.0603ecqB0.3806.340.0750.6763.2.1.97NA
170.0603hz3A0.4105.770.0690.6642.4.1.5127,137
180.0601q16A0.4146.260.0600.7271.7.99.4NA
190.0601hn0A0.3965.860.0460.6764.2.2.20NA

(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
00.060.3666.710.050.693ttoA GO:0005975 GO:0009250 GO:0016740 GO:0016757 GO:0046527 GO:0046872 GO:0047849
10.060.4225.510.030.681jqnA GO:0000287 GO:0003824 GO:0005829 GO:0006099 GO:0006107 GO:0008152 GO:0008964 GO:0015977 GO:0016829
20.060.3866.070.040.664bxcA GO:0003824 GO:0005737 GO:0006099 GO:0008152 GO:0008964 GO:0009760 GO:0015977 GO:0015979 GO:0016829
30.060.3436.370.040.624uolA GO:0003824 GO:0005737 GO:0006099 GO:0008152 GO:0008964 GO:0015977 GO:0015979 GO:0016829
40.060.4416.600.060.814amcA GO:0005975 GO:0009250 GO:0016740 GO:0016757 GO:0046527 GO:0046872 GO:0047849
50.060.4176.150.060.724aygA GO:0005975 GO:0009250 GO:0016740 GO:0016757 GO:0046527 GO:0046872 GO:0047849
60.060.3265.800.060.531v9nA GO:0005737 GO:0006099 GO:0008152 GO:0016491 GO:0030060 GO:0055114
70.060.3125.920.070.551cdgA GO:0003824 GO:0005576 GO:0005975 GO:0016740 GO:0016757 GO:0030246 GO:0043169 GO:0043895 GO:0046872 GO:2001070
80.060.2765.730.030.451ud2A GO:0003824 GO:0004553 GO:0005509 GO:0005975
90.060.3045.820.050.511cygA GO:0003824 GO:0005576 GO:0005975 GO:0016740 GO:0016757 GO:0030246 GO:0043169 GO:0043895 GO:0046872 GO:2001070
100.060.2765.820.040.461bliA GO:0003824 GO:0004553 GO:0004556 GO:0005509 GO:0005576 GO:0005975 GO:0008152 GO:0016787 GO:0016798 GO:0046872
110.060.3946.700.060.733aibC GO:0005576 GO:0005975 GO:0009250 GO:0016740 GO:0016757 GO:0046527 GO:0047849
120.060.2666.290.030.472d3lA GO:0003824 GO:0004553 GO:0005509 GO:0005576 GO:0005975 GO:0005983 GO:0008152 GO:0016787 GO:0016798 GO:0033927 GO:0043169 GO:0046872
130.060.2666.350.040.481hvxA GO:0003824 GO:0004553 GO:0004556 GO:0005509 GO:0005576 GO:0005975 GO:0008152 GO:0016787 GO:0016798 GO:0046872
140.060.2756.320.010.494lxfB GO:0003824 GO:0005975 GO:0046872
150.060.2626.430.010.462gjpA GO:0003824 GO:0004553 GO:0005509 GO:0005576 GO:0005975 GO:0005983 GO:0008152 GO:0016787 GO:0016798 GO:0033927 GO:0043169 GO:0046872
160.060.3206.100.050.535ej4A GO:0000287 GO:0003824 GO:0009234 GO:0016740 GO:0030145 GO:0030976 GO:0046872 GO:0070204
170.060.2656.110.020.462dieA GO:0003824 GO:0004553 GO:0005509 GO:0005975 GO:0046872
180.060.2855.850.040.471uokA GO:0003824 GO:0004574 GO:0005737 GO:0005975 GO:0008152 GO:0016787 GO:0016798 GO:0046872


Consensus prediction of GO terms
 
Molecular Function GO:0004611
GO-Score 0.36
Biological Processes GO:0009060 GO:0006082 GO:0044238
GO-Score 0.36 0.36 0.31
Cellular Component GO:0005829
GO-Score 0.07

(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.