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I-TASSER results for job id Rv1321

[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
10.13 7 4e5iA MN Rep, Mult 107,140,154,155,156
20.10 5 3odhF CA Rep, Mult 140,154
30.06 3 4r5qA MG Rep, Mult 140,154,155,164
40.04 2 1a9x0 III Rep, Mult 193,197,198,206,207,208
50.04 2 3odhA CA Rep, Mult 131,140
60.02 1 1c3oA GLN Rep, Mult 112,113,142,144
70.02 1 2iubF MG Rep, Mult 56,131
80.02 1 5gkhA MG Rep, Mult 138,154,167,170
90.02 1 1t36A U Rep, Mult 154,155,169,187,188,199,200,205
100.02 1 3zszA OM2 Rep, Mult 166,170
110.02 1 2axtH CLA Rep, Mult 171,174
120.02 1 3fg4C ACD Rep, Mult 132,141,170,171,174

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
10.0601ikpA0.4075.910.0590.7172.4.2.-NA
20.0603dy5A0.4435.570.0650.7301.13.11.40,4.2.1.92NA
30.0603b8eA0.3945.600.0390.6643.6.3.9NA
40.0603dpgA0.4004.060.0650.5223.1.21.4156
50.0601ecfB0.4245.440.0480.6902.4.2.14NA
60.0603mosA0.4315.320.0650.6952.2.1.1NA
70.0601z0hB0.3376.080.0180.6023.4.24.69191
80.0601ea0A0.4565.610.0370.7481.4.1.13NA
90.0603b8eC0.4045.780.0700.6863.6.3.9108,163
100.0601trkA0.4225.790.0590.7352.2.1.1109,114
110.0602vdcF0.4625.450.0310.7431.4.1.13NA
120.0601mpxA0.3996.370.0380.7573.2.1.43NA
130.0602jgdA0.4295.800.0610.7301.2.4.2160
140.0601itzB0.4225.940.0430.7612.2.1.1171
150.0601rzuB0.3945.810.0760.6642.4.1.21163,200
160.0601gph10.4385.340.0630.6952.4.2.14NA
170.0601itzA0.4225.850.0380.7522.2.1.1NA
180.0602np0A0.3345.910.0260.5623.4.24.69NA
190.0602e6kA0.4095.900.0480.7352.2.1.1NA

(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
00.490.8551.310.250.902vldA GO:0000014 GO:0003677 GO:0004518 GO:0004519 GO:0005737 GO:0006259 GO:0016787 GO:0042802 GO:0090305
10.120.4565.610.040.752vdcA GO:0003824 GO:0004355 GO:0006537 GO:0006541 GO:0006807 GO:0008152 GO:0008652 GO:0015930 GO:0016491 GO:0016638 GO:0046872 GO:0051536 GO:0051538 GO:0055114 GO:0097054
20.090.3806.180.040.671llwA GO:0003824 GO:0005737 GO:0006537 GO:0006541 GO:0006807 GO:0008152 GO:0008652 GO:0015930 GO:0016041 GO:0016491 GO:0016638 GO:0019676 GO:0046872 GO:0051536 GO:0051538 GO:0055114 GO:0097054
30.070.4625.590.060.751ofdA GO:0003824 GO:0005737 GO:0006537 GO:0006541 GO:0006807 GO:0008152 GO:0008652 GO:0015930 GO:0016041 GO:0016491 GO:0016638 GO:0019676 GO:0046872 GO:0051536 GO:0051538 GO:0055114 GO:0097054
40.070.4385.340.060.691gph1 GO:0000287 GO:0003824 GO:0004044 GO:0006164 GO:0006189 GO:0006541 GO:0008152 GO:0009113 GO:0009116 GO:0016740 GO:0016757 GO:0046872 GO:0051536 GO:0051539
50.070.4565.610.040.751ea0A GO:0003824 GO:0004355 GO:0006537 GO:0006541 GO:0006807 GO:0008152 GO:0008652 GO:0015930 GO:0016491 GO:0016638 GO:0046872 GO:0051536 GO:0051538 GO:0055114 GO:0097054
60.060.3646.340.050.685gapA GO:0000244 GO:0000350 GO:0000386 GO:0000389 GO:0000398 GO:0003676 GO:0003723 GO:0005634 GO:0005681 GO:0005682 GO:0006397 GO:0008380 GO:0017070 GO:0030529 GO:0030619 GO:0030620 GO:0030623 GO:0046540 GO:0071013 GO:0097157
70.060.2685.650.070.451qb7A GO:0000166 GO:0003999 GO:0009116 GO:0016740 GO:0016757
80.060.2756.430.040.534bb9A GO:0000060 GO:0005634 GO:0005654 GO:0005737 GO:0005829 GO:0005975 GO:0009750 GO:0010827 GO:0030246 GO:0033132 GO:0046415 GO:0070095 GO:0070328
90.060.2206.350.020.413bdzA GO:0004497 GO:0005506 GO:0016491 GO:0016705 GO:0016709 GO:0020037 GO:0046232 GO:0046872 GO:0055114
100.060.2965.420.020.471kbiA GO:0003824 GO:0004460 GO:0005739 GO:0005743 GO:0005758 GO:0005829 GO:0006089 GO:0006626 GO:0010181 GO:0016491 GO:0020037 GO:0046872 GO:0055114 GO:0070469
110.060.2985.280.040.463r2gA GO:0003824 GO:0003938 GO:0016491 GO:0055114
120.060.3095.840.050.542w91A GO:0005576 GO:0005618 GO:0005737 GO:0016020 GO:0033925
130.060.2924.650.050.421n7kA GO:0003824 GO:0004139 GO:0005737 GO:0005975 GO:0009264 GO:0016052 GO:0016829 GO:0046386 GO:0051262
140.060.2845.190.030.423ck5A GO:0003824 GO:0008152 GO:0009063 GO:0046872
150.060.3465.750.020.593zefE GO:0000244 GO:0000350 GO:0000386 GO:0000389 GO:0000398 GO:0003676 GO:0003723 GO:0005634 GO:0005681 GO:0005682 GO:0006397 GO:0008380 GO:0017070 GO:0030529 GO:0030619 GO:0030620 GO:0030623 GO:0046540 GO:0071013 GO:0097157
160.060.2975.490.020.481ldcB GO:0003824 GO:0004460 GO:0005739 GO:0005743 GO:0005758 GO:0005829 GO:0006089 GO:0006626 GO:0010181 GO:0016491 GO:0020037 GO:0046872 GO:0055114 GO:0070469
170.060.3036.360.080.583t0pB GO:0003677 GO:0003887 GO:0005737 GO:0006260 GO:0008408 GO:0009360 GO:0016740 GO:0016779 GO:0071897 GO:0090305
180.060.2945.190.030.463sgzA GO:0003824 GO:0003973 GO:0005777 GO:0010181 GO:0016491 GO:0018924 GO:0051260 GO:0052852 GO:0052853 GO:0052854 GO:0055114


Consensus prediction of GO terms
 
Molecular Function GO:0051540 GO:0043169 GO:0016638 GO:0000014 GO:0042802 GO:0003677
GO-Score 0.60 0.60 0.50 0.49 0.49 0.49
Biological Processes GO:0006520 GO:0006537 GO:0090305 GO:0006259
GO-Score 0.60 0.50 0.49 0.49
Cellular Component GO:0005737
GO-Score 0.56

(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.