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I-TASSER results for job id Rv2182c

[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
10.11 5 2ragA ZN Rep, Mult 41,46,119
20.05 2 3iilA MG Rep, Mult 118,119
30.05 2 2eulA ZN Rep, Mult 199,203
40.05 2 1iuqA GOL Rep, Mult 130,131,133,194,197,198,201
50.02 1 1iuqA GOL Rep, Mult 107,108,111
60.02 1 3s23A XE Rep, Mult 26,37,56,58,149,174
70.02 1 3ze3D ZN Rep, Mult 24,214
80.02 1 1cq1B CA Rep, Mult 153,159
90.02 1 2ejcA ZN Rep, Mult 27,172
100.02 1 1xcbA NAD Rep, Mult 45,46,49,211
110.02 1 4elgG CA Rep, Mult 36,139,146
120.02 1 5f34D HD6 Rep, Mult 23,46,49,50,59,61,62,64,81,84,101,115,117,120,132,134,149
130.02 1 4xk8K CLA Rep, Mult 200,207
140.02 1 1i74B MN Rep, Mult 41,46,90
150.02 1 1oroA SO4 Rep, Mult 56,63

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
10.4731k30A0.8432.010.1580.9232.3.1.1541,46
20.0603fccA0.4445.020.0470.6566.1.1.13173
30.0602vz8A0.4495.250.0730.6922.3.1.85NA
40.0601i3kA0.4535.020.0610.6805.1.3.281
50.0601xc6A0.4456.100.0410.7853.2.1.2334
60.0601rkxC0.4745.080.0770.7174.2.1.45NA
70.0602vz8B0.4485.410.0940.7002.3.1.85NA
80.0602b3xA0.4684.930.0680.6964.2.1.3NA
90.0603d64B0.4885.390.0640.7893.3.1.1152
100.0601sb8A0.4445.260.0790.6925.1.3.764
110.0601wvgA0.4815.000.0770.7214.2.1.45NA
120.0603n58A0.4855.200.0450.7693.3.1.173
130.0601dj3A0.3965.690.0550.6446.3.4.4NA
140.0601yxmA0.4465.170.0650.6921.3.1.38NA
150.0603c8zB0.4505.830.0600.7496.1.1.16NA
160.0602ipyA0.4505.430.0530.7134.2.1.3NA
170.0601v8bC0.4865.440.0590.7933.3.1.1172
180.0601gy8C0.4634.950.0710.6845.1.3.2NA
190.0602c59A0.4565.210.0630.7005.1.3.18NA
200.0602jfdA0.3516.280.0400.6152.3.1.85NA

(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
00.170.8432.010.160.921k30A GO:0004366 GO:0006629 GO:0006650 GO:0008152 GO:0008654 GO:0009507 GO:0009536 GO:0009570 GO:0016024 GO:0016740 GO:0016746
10.070.4935.060.080.773g1uC GO:0000166 GO:0004013 GO:0005829 GO:0006730 GO:0016787 GO:0033353
20.070.5005.280.050.803h9uC GO:0000166 GO:0004013 GO:0005829 GO:0006730 GO:0016787 GO:0033353
30.070.4935.050.070.763ondB GO:0004013 GO:0006730 GO:0016787
40.070.5035.280.060.815jpiA GO:0004013 GO:0006730 GO:0016787
50.070.4895.320.060.793ce6A GO:0004013 GO:0005576 GO:0005618 GO:0005737 GO:0005829 GO:0005886 GO:0006730 GO:0009087 GO:0016787 GO:0033353 GO:0040007 GO:0046085 GO:0070403
60.070.4865.430.050.783gvpA GO:0004013 GO:0005737 GO:0005783 GO:0005829 GO:0006730 GO:0016787 GO:0033353 GO:0043005 GO:0043231
70.070.4885.330.070.793d64A GO:0004013 GO:0005737 GO:0006730 GO:0016787
80.070.4845.260.040.781a7aA GO:0000096 GO:0001666 GO:0002439 GO:0004013 GO:0005634 GO:0005737 GO:0005829 GO:0006730 GO:0007584 GO:0016787 GO:0019510 GO:0030554 GO:0032259 GO:0033353 GO:0042470 GO:0042745 GO:0042802 GO:0043005 GO:0051287 GO:0070062 GO:0071268
90.070.4895.350.060.793n58B GO:0004013 GO:0005737 GO:0006730 GO:0016787
100.070.4855.430.060.791v8bA GO:0004013 GO:0005829 GO:0006730 GO:0016787 GO:0033353
110.070.4675.390.060.743x2fA GO:0004013 GO:0005737 GO:0005829 GO:0006730 GO:0016787 GO:0033353
120.060.4145.030.070.634iboD GO:0016491 GO:0055114
130.060.4135.360.060.654ijuB GO:0003845 GO:0005783 GO:0005789 GO:0006629 GO:0006704 GO:0008202 GO:0016020 GO:0016021 GO:0016491 GO:0030324 GO:0055114 GO:0070524
140.060.4135.200.090.633awdA GO:0016491 GO:0055114
150.060.3945.620.060.635a2aA GO:0003824 GO:0004556 GO:0005975 GO:0008152 GO:0016020 GO:0016021 GO:0016787 GO:0016798
160.060.4095.440.040.644k26A GO:0003845 GO:0005783 GO:0005789 GO:0006629 GO:0008202 GO:0016020 GO:0016021 GO:0016491 GO:0030324 GO:0055114 GO:0070524
170.060.4105.460.040.653dwfB GO:0003845 GO:0005783 GO:0005789 GO:0006629 GO:0008202 GO:0016020 GO:0016021 GO:0016491 GO:0030324 GO:0055114 GO:0070524
180.060.4005.420.100.634wecA GO:0000166


Consensus prediction of GO terms
 
Molecular Function GO:0016802 GO:0008374
GO-Score 0.48 0.34
Biological Processes GO:0044281 GO:0046474 GO:0046341
GO-Score 0.48 0.34 0.34
Cellular Component GO:0044434 GO:0009532
GO-Score 0.34 0.34

(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.