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I-TASSER results for job id Rv0176

[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
10.04 2 3d1lB MPR Rep, Mult 65,83,84
20.04 2 1swiC BNZ Rep, Mult 35,39
30.04 2 3uhoA CA Rep, Mult 26,29
40.04 2 3fyeA DMU Rep, Mult 28,30,71,72,75,76,79
50.02 1 1g6uA TFA Rep, Mult 86,87,88
60.02 1 1izlA MN Rep, Mult 6,21
70.02 1 3m50A EBT Rep, Mult 29,32,33
80.02 1 3i59A N6S Rep, Mult 75,78
90.02 1 4llhA CM5 Rep, Mult 221,225
100.02 1 1m56D PEH Rep, Mult 39,46
110.02 1 3s8gA OLC Rep, Mult 40,44,116,120,124
120.02 1 3aouB DCW Rep, Mult 131,192,195,196
130.02 1 2dftB MG Rep, Mult 86,100
140.02 1 3dtuC DXC Rep, Mult 34,37,38,41,68,71
150.02 1 2a2zB MG Rep, Mult 86,152
160.02 1 2r9rB PGW Rep, Mult 208,212
170.02 1 1xrmA III Rep, Mult 64,67
180.02 1 3omiC TRD Rep, Mult 113,116,120
190.02 1 2pnqA MG Rep, Mult 100,101
200.02 1 2ymkA ZN Rep, Mult 141,145

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
10.0601mhsA0.4236.360.0590.6803.6.3.6NA
20.0603b9jJ0.3685.720.0830.5621.17.1.4,1.17.3.275,140
30.0601xc6A0.3846.130.0370.6153.2.1.2328
40.0602g3mF0.3876.240.0270.6303.2.1.20169
50.0603b9jC0.3636.060.0230.5711.17.3.2,1.17.1.4NA
60.0603b8eA0.4325.960.0460.6713.6.3.9NA
70.0601xmeA0.4525.990.0520.7081.9.3.1NA
80.0601vncA0.3916.660.0490.6681.11.1.1065,112,115
90.0602ckjA0.3576.460.0710.6121.17.1.4,1.17.3.2NA
100.0601mo7A0.2385.630.0260.3633.6.3.9134,182,197
110.0603eifA0.3866.580.0540.6433.4.21.110NA
120.0601fbvA0.4505.290.0630.6466.3.2.19NA
130.0601mhyD0.4176.600.0510.7171.14.13.2561
140.0602zxqA0.3836.150.0480.6093.2.1.9724,95
150.0601fgjA0.4176.220.0870.6741.7.3.4NA
160.0602e1qA0.3546.390.0620.5901.17.3.2,1.17.1.4NA
170.0601qleA0.4235.850.0490.6461.9.3.1NA
180.0601m56A0.4245.870.0490.6491.9.3.1NA
190.0601kwgA0.3916.450.0360.6683.2.1.23NA

(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
00.080.4615.270.080.663op0A GO:0001784 GO:0004842 GO:0004871 GO:0005154 GO:0005509 GO:0005634 GO:0007166 GO:0007175 GO:0008270 GO:0016567 GO:0016874 GO:0017124 GO:0023051 GO:0042059 GO:0042787 GO:0043407 GO:0046872 GO:0061630 GO:0070062
10.070.4475.710.060.663zniA GO:0000209 GO:0001784 GO:0004842 GO:0004871 GO:0005509 GO:0005634 GO:0005654 GO:0005737 GO:0005829 GO:0005886 GO:0006607 GO:0007165 GO:0007166 GO:0008270 GO:0009629 GO:0009725 GO:0016567 GO:0016874 GO:0019901 GO:0023051 GO:0045121 GO:0046872
20.070.4626.100.030.744fhmB GO:0005487 GO:0005634 GO:0005635 GO:0005643 GO:0006810 GO:0016973 GO:0031080 GO:0034399
30.070.4505.290.060.651fbvA GO:0001784 GO:0003700 GO:0004842 GO:0004871 GO:0005509 GO:0005634 GO:0005737 GO:0005829 GO:0005886 GO:0005913 GO:0006355 GO:0007166 GO:0007173 GO:0007179 GO:0008270 GO:0008543 GO:0014068 GO:0016020 GO:0016567 GO:0016600 GO:0016874 GO:0017124 GO:0019901 GO:0023051 GO:0042059 GO:0042787 GO:0043066 GO:0045742 GO:0046872 GO:0046875 GO:0048260 GO:0061630 GO:0098609 GO:0098641
40.060.4485.540.050.653pfvB GO:0000209 GO:0001784 GO:0004842 GO:0004871 GO:0005509 GO:0005634 GO:0005654 GO:0005737 GO:0005829 GO:0005886 GO:0006607 GO:0007165 GO:0007166 GO:0008270 GO:0009629 GO:0009725 GO:0016567 GO:0016874 GO:0019901 GO:0023051 GO:0045121 GO:0046872
50.060.4234.880.080.573vrqA GO:0001784 GO:0004842 GO:0004871 GO:0005154 GO:0005509 GO:0005634 GO:0007166 GO:0007175 GO:0008270 GO:0016567 GO:0016874 GO:0017124 GO:0023051 GO:0042059 GO:0042787 GO:0043407 GO:0046872 GO:0061630 GO:0070062
60.060.3326.310.060.553gdeA GO:0000166 GO:0003677 GO:0003909 GO:0003910 GO:0005524 GO:0006260 GO:0006281 GO:0006310 GO:0006974 GO:0007049 GO:0016874 GO:0046872 GO:0051103 GO:0051301 GO:0071897
70.060.3176.150.060.523zwlD GO:0001731 GO:0002183 GO:0002188 GO:0003743 GO:0005737 GO:0005852 GO:0006412 GO:0006413 GO:0006446 GO:0016282 GO:0033290 GO:0043614
80.060.4496.180.040.734fhnB GO:0005487 GO:0005634 GO:0005635 GO:0005643 GO:0006810 GO:0016973 GO:0031080 GO:0034399
90.060.4396.410.060.724fhnD GO:0005487 GO:0005634 GO:0005635 GO:0005643 GO:0006810 GO:0016973 GO:0031080 GO:0034399
100.060.2956.430.040.482p5oB GO:0000166 GO:0003676 GO:0003677 GO:0003887 GO:0004518 GO:0004527 GO:0006260 GO:0008408 GO:0016740 GO:0016779 GO:0016787 GO:0039693 GO:0071897 GO:0090305
110.060.3026.180.030.494oc9D GO:0003824 GO:0003961 GO:0006520 GO:0016740 GO:0016765 GO:0016829 GO:0030170 GO:0071266
120.060.2416.280.030.392fncA GO:0004175 GO:0005363 GO:0006511 GO:0015768 GO:0019773
130.060.2406.940.030.431q20A GO:0000103 GO:0004027 GO:0005634 GO:0005737 GO:0005783 GO:0005829 GO:0006629 GO:0008146 GO:0008202 GO:0016740 GO:0043231 GO:0050294 GO:0050427 GO:0070062
140.060.2293.730.030.284iwbA GO:0044780
150.060.2715.480.040.415ekqD GO:0009279 GO:0016020 GO:0043165 GO:0051205 GO:1990063
160.060.2304.600.030.303uo2B GO:0005739 GO:0005743 GO:0005758 GO:0005759 GO:0006457 GO:0006626 GO:0009060 GO:0016226 GO:0051087 GO:0051259
170.060.2986.310.050.492ywcA GO:0000166 GO:0003922 GO:0005524 GO:0006164 GO:0006177 GO:0006541 GO:0016462 GO:0016874
180.060.2144.950.060.301ijxA GO:0004930 GO:0005576 GO:0005615 GO:0007186 GO:0007275 GO:0008285 GO:0010721 GO:0014033 GO:0016021 GO:0016055 GO:0017147 GO:0030154 GO:0030178 GO:0030308 GO:0035567 GO:0042472 GO:0042813 GO:0043065 GO:0045600 GO:0060029 GO:0061037 GO:0061053 GO:0070367 GO:0090090 GO:0090103


Consensus prediction of GO terms
 
Molecular Function GO:0019787 GO:0046914 GO:0045309 GO:0019900
GO-Score 0.49 0.49 0.49 0.37
Biological Processes GO:0007165 GO:0032446
GO-Score 0.49 0.49
Cellular Component GO:0043231 GO:0071944 GO:0044444
GO-Score 0.59 0.37 0.37

(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.