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I-TASSER results for job id Rv1678

[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 4 2xqtE CVM Rep, Mult 39,42
20.05 3 1hx9A MG Rep, Mult 102,106,291
30.05 3 2xqsA CVM Rep, Mult 38,42,45
40.02 1 2yl8A MN Rep, Mult 96,159
50.02 1 2w02B SER Rep, Mult 42,46,166,167
60.02 1 1xvbA BHL Rep, Mult 35,39,184,185
70.02 1 1gw9A IOD Rep, Mult 77,78,83,155
80.02 1 1xvbA BHL Rep, Mult 35,38,39,65,97
90.02 1 1xvgA BRJ Rep, Mult 29,32,33,36
100.02 1 2avu2 III Rep, Mult 97,101,104,111,118,119,120,121,279,280,281,282
110.02 1 1m34A SF4 Rep, Mult 114,115
120.02 1 1fz8B 2BM Rep, Mult 46,49,50,163
130.02 1 1xvgA BRJ Rep, Mult 139,142,143
140.02 1 4b5sB 3GR Rep, Mult 111,112,131
150.02 1 2o012 CLA Rep, Mult 289,293
160.02 1 1xvfA 3CL Rep, Mult 35,229,232,233
170.02 1 1pmmA PLP Rep, Mult 213,214
180.02 1 1xvgB BRJ Rep, Mult 94,98,99,102
190.02 1 3g0zA MN Rep, Mult 160,280
200.02 1 5dwkB 78N Rep, Mult 38,177

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
10.0601ig8A0.3536.000.0720.5672.7.1.1130
20.0602vdcA0.3715.940.0350.6001.4.1.13NA
30.0602zalA0.2294.970.0930.3303.5.1.1161
40.0601jn9D0.1994.020.0500.2603.4.19.5,3.5.1.1NA
50.0601otwA0.3635.240.0760.5431.3.3.1129,34,186
60.0601aupA0.2836.810.0410.5071.4.1.2201
70.0601bdgA0.3725.720.0300.5832.7.1.1NA
80.0605coxA0.2997.030.0680.5501.14.99.1NA
90.0603f9mA0.3416.290.0500.5632.7.1.2NA
100.0602bmaA0.3635.940.0350.5731.4.1.4NA
110.0601ea0A0.3715.940.0350.6001.4.1.13250
120.0602vdcF0.3716.240.0380.6171.4.1.13NA
130.0602wghB0.3675.120.0730.5301.17.4.166
140.0602cvtA0.3655.370.0660.5401.17.4.1NA
150.0601seoD0.2034.230.0760.2733.4.19.5226
160.0601w4xA0.3706.430.0360.6371.14.13.92NA
170.0601qleC0.3746.280.0690.6031.9.3.1194
180.0603gqbA0.3666.440.0360.6033.6.3.14198
190.0602pulA0.4045.670.0530.6032.7.1.100NA

(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
00.220.7393.910.080.934kjrA GO:0005886 GO:0005887 GO:0006810 GO:0006811 GO:0006812 GO:0006816 GO:0008324 GO:0015297 GO:0015369 GO:0016020 GO:0016021 GO:0055085 GO:0070588
10.140.7383.960.090.964k1cA GO:0000324 GO:0000329 GO:0005773 GO:0005774 GO:0006810 GO:0006811 GO:0006812 GO:0006816 GO:0006828 GO:0006874 GO:0008324 GO:0015085 GO:0015369 GO:0015386 GO:0016020 GO:0016021 GO:0046872 GO:0055085 GO:0070588 GO:0071805 GO:0098655
20.130.7164.350.090.954kppA GO:0016020 GO:0016021 GO:0046872 GO:0055085
30.070.5964.840.110.865hwyA GO:0005262 GO:0005509 GO:0005886 GO:0005887 GO:0006874 GO:0008273 GO:0016020 GO:0016021 GO:0030955 GO:0031402 GO:0035725 GO:0055085 GO:0070588
40.060.3574.980.040.512pywA GO:0000166 GO:0005524 GO:0005829 GO:0008652 GO:0009086 GO:0016301 GO:0016310 GO:0016740 GO:0019509 GO:0042802 GO:0046522 GO:0071281 GO:0071369 GO:0071732
50.060.3996.420.070.664a01A GO:0004427 GO:0005773 GO:0005774 GO:0006810 GO:0006811 GO:0009678 GO:0015992 GO:0016020 GO:0016021 GO:0016787 GO:0046872 GO:0055085
60.060.3746.560.060.654av6A GO:0000287 GO:0004427 GO:0005509 GO:0005886 GO:0005887 GO:0006810 GO:0006811 GO:0006814 GO:0009678 GO:0015081 GO:0015992 GO:0016020 GO:0016021 GO:0016787 GO:0030955 GO:0035725 GO:0042803 GO:0046872
70.060.3806.420.070.624av3B GO:0000287 GO:0004427 GO:0005509 GO:0005886 GO:0005887 GO:0006810 GO:0006811 GO:0006814 GO:0009678 GO:0015081 GO:0015992 GO:0016020 GO:0016021 GO:0016787 GO:0030955 GO:0035725 GO:0042803 GO:0046872
80.060.3485.830.040.551w07B GO:0000062 GO:0001676 GO:0003995 GO:0003997 GO:0005777 GO:0005829 GO:0006629 GO:0006631 GO:0006635 GO:0008152 GO:0009055 GO:0009506 GO:0009611 GO:0009620 GO:0009695 GO:0016491 GO:0016627 GO:0033539 GO:0046686 GO:0050660 GO:0052890 GO:0055088 GO:0055114
90.060.3415.830.060.542ckpB GO:0000166 GO:0004103 GO:0004104 GO:0004305 GO:0004871 GO:0005524 GO:0005737 GO:0005829 GO:0006580 GO:0006629 GO:0006646 GO:0006656 GO:0006657 GO:0006869 GO:0007165 GO:0008144 GO:0008654 GO:0009636 GO:0016301 GO:0016310 GO:0016740 GO:0019695 GO:0033265 GO:0042803 GO:1904681
100.060.4045.670.050.602pulA GO:0000166 GO:0005524 GO:0008652 GO:0009086 GO:0016301 GO:0016310 GO:0016740 GO:0019284 GO:0019509 GO:0046522
110.060.3146.350.050.503i0oA GO:0000166 GO:0016740
120.060.3066.110.040.494v7oA5 GO:0000502 GO:0005634 GO:0005737 GO:0005839 GO:0006281 GO:0006974 GO:0010499 GO:0010952 GO:0016504 GO:0034515 GO:0043248 GO:0043486 GO:0061136 GO:0070577 GO:0070628 GO:1990236 GO:1990237
130.060.2826.290.070.461us2A GO:0000272 GO:0004553 GO:0005975 GO:0008152 GO:0009279 GO:0016020 GO:0016787 GO:0016798 GO:0031176 GO:0045493
140.060.3005.550.060.453eafA GO:0016020 GO:0016021 GO:0046872
150.060.2916.160.030.474gmvB GO:0005737 GO:0005856 GO:0005886 GO:0007165 GO:0016020 GO:0030027 GO:0030175 GO:0031252 GO:0042995 GO:0048675
160.060.4116.130.050.665j65A GO:0030435
170.060.2776.750.070.503ic1A GO:0005829 GO:0006508 GO:0008152 GO:0008237 GO:0008270 GO:0008652 GO:0009014 GO:0009085 GO:0009089 GO:0016787 GO:0019877 GO:0043171 GO:0046872 GO:0050897 GO:0070573
180.060.2486.310.030.423k5pA GO:0004617 GO:0006564 GO:0008152 GO:0016491 GO:0016597 GO:0016616 GO:0051287 GO:0055114


Consensus prediction of GO terms
 
Molecular Function GO:0043169 GO:0015369
GO-Score 0.50 0.33
Biological Processes GO:0055074 GO:0072503 GO:0006875 GO:0070588
GO-Score 0.40 0.40 0.40 0.37
Cellular Component GO:0031226 GO:0016021
GO-Score 0.54 0.45

(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.