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I-TASSER results for job id Rv1619

[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
10.09 5 3dddA COA Rep, Mult 205,206,207,212,213,236,238,239,241,242,243,245
20.05 3 1q5yA NI Rep, Mult 283,287
30.04 2 1p0hA COA Rep, Mult 316,317,372,373,374,375,381,382,384,385
40.04 2 1iykB MYA Rep, Mult 201,211,212,213,216,220,223,224,229,231,233,234,238,460
50.02 1 4dz4A UNK Rep, Mult 371,382
60.02 1 3vq2A LP5 Rep, Mult 202,457
70.02 1 1uf3A CA Rep, Mult 227,261
80.02 1 4x64P MG Rep, Mult 258,259
90.02 1 2axtK CA Rep, Mult 204,208
100.02 1 1vf5S III Rep, Mult 64,65
110.02 1 3p6lA PO4 Rep, Mult 318,319,352
120.02 1 3zvmA MG Rep, Mult 366,371
130.02 1 1fbmD RTL Rep, Mult 54,61
140.02 1 4v35A CA Rep, Mult 220,230,461
150.02 1 1nx0B III Rep, Mult 383,387
160.02 1 4v36A LYN Rep, Mult 316,324,330,371,372,373,374
170.02 1 1bjpA OXP Rep, Mult 269,280
180.02 1 1bjyA CTC Rep, Mult 309,313
190.02 1 3lw5K CLA Rep, Mult 53,57
200.02 1 2hv8B 2ME Rep, Mult 277,280

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
10.0602fh7A0.3107.750.0500.5393.1.3.48NA
20.0603cdjA0.3106.840.0400.4852.7.7.8NA
30.0603hz3A0.3387.570.0230.5702.4.1.5158,162
40.0602zxqA0.3187.770.0280.5583.2.1.97182,189,204
50.0601mx9D0.3146.940.0390.4983.1.1.1NA
60.0601p4nA0.4724.240.1060.5762.3.2.10443,451
70.0601cqzB0.3307.100.0600.5353.3.2.10,3.3.2.3NA
80.0603h5zA0.4076.080.0630.5852.3.1.97NA
90.0601k4yA0.2896.670.0700.4383.1.1.1NA
100.0602pffB0.3607.740.0390.6202.3.1.86241
110.0601e3pA0.3247.250.0660.5292.7.7.8NA
120.0601b41A0.3077.220.0390.4983.1.1.7NA
130.0601br2A0.3017.450.0440.4983.6.1.32203
140.0602et6A0.3157.750.0470.5391.1.1.-NA
150.0601nmtA0.3996.110.0680.5722.3.1.97206,234,255
160.0601lfwA0.3156.900.0460.5023.4.13.3NA
170.0603ecqB0.3248.000.0300.5723.2.1.97169,329
180.0602dqmA0.3197.200.0330.5143.4.11.2NA
190.0601vj5A0.3277.310.0410.5453.3.2.10,3.3.2.3NA

(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
00.200.5912.760.210.644v34A GO:0016020 GO:0016021
10.160.6611.060.170.674v36A GO:0005886 GO:0006629 GO:0016020 GO:0016021 GO:0016740 GO:0046677 GO:0050071
20.070.4714.330.120.584ii9A GO:0008360 GO:0009252 GO:0016740 GO:0016746 GO:0016755 GO:0047206 GO:0071555
30.070.4614.410.090.571lrzA GO:0000166 GO:0005737 GO:0008360 GO:0009252 GO:0016740 GO:0016746 GO:0016755 GO:0071555
40.060.2336.010.030.331umyD GO:0005737 GO:0005829 GO:0006479 GO:0006579 GO:0008168 GO:0008270 GO:0008898 GO:0009086 GO:0010243 GO:0016740 GO:0032259 GO:0032403 GO:0043234 GO:0046872 GO:0047150
50.060.2312.880.070.263e0kA GO:0004042 GO:0005737 GO:0006526 GO:0008080 GO:0008652 GO:0016740 GO:0016746
60.060.2327.750.030.395a9yA GO:0000166 GO:0003924 GO:0005525 GO:0005829 GO:0009408 GO:0009409
70.060.2067.370.040.345b04I GO:0002183 GO:0003743 GO:0005085 GO:0005829 GO:0005851 GO:0006412 GO:0006413 GO:0009058 GO:0016779 GO:0043547
80.060.2206.250.040.321f05A GO:0003824 GO:0004801 GO:0005634 GO:0005737 GO:0005829 GO:0005975 GO:0005999 GO:0006002 GO:0006098 GO:0009052 GO:0016740 GO:0019682 GO:0030246 GO:0043231 GO:0048029 GO:0070062
90.060.1826.240.030.275hoqB GO:0008171 GO:0032259
100.060.1916.150.050.284ikhA GO:0004364 GO:0006749 GO:0016740
110.060.2046.070.050.303e3xA GO:0000166 GO:0003924 GO:0005525
120.060.1695.550.040.231akeA GO:0000166 GO:0000287 GO:0004017 GO:0005524 GO:0005737 GO:0005829 GO:0006139 GO:0006172 GO:0006412 GO:0008654 GO:0009165 GO:0015951 GO:0016208 GO:0016301 GO:0016310 GO:0016740 GO:0016776 GO:0019205 GO:0032774 GO:0044209 GO:0046939
130.060.1165.740.020.165fmf2 GO:0000993 GO:0001012 GO:0001139 GO:0001193 GO:0003676 GO:0003677 GO:0005634 GO:0006351 GO:0006355 GO:0006357 GO:0006362 GO:0006367 GO:0006368 GO:0006383 GO:0008270 GO:0031440 GO:0031564 GO:0032784 GO:0032968 GO:0042797 GO:0045899 GO:0046872 GO:0051123
140.060.1265.260.030.172ehrA GO:0005737 GO:0005886 GO:0005923 GO:0016020 GO:0016324 GO:0030054 GO:0035556 GO:0043234 GO:0045177 GO:0048471 GO:0070062 GO:0070830
150.060.1114.780.020.141x4rA GO:0003950 GO:0005634 GO:0005737 GO:0006351 GO:0006355 GO:0016020 GO:0016740 GO:0016757
160.060.1344.990.030.172z8hA GO:0000083 GO:0000117 GO:0000122 GO:0000980 GO:0001078 GO:0001205 GO:0001206 GO:0003677 GO:0003700 GO:0004842 GO:0005634 GO:0005737 GO:0005829 GO:0006281 GO:0006351 GO:0006355 GO:0006366 GO:0016567 GO:0031463 GO:0043565 GO:0045944 GO:0061418
170.060.0843.530.070.102jvgA GO:0005576 GO:0009405 GO:0019864 GO:0019865
180.060.1084.240.010.132lchA


Consensus prediction of GO terms
 
Molecular Function GO:0016755
GO-Score 0.32
Biological Processes GO:0044710 GO:0042221
GO-Score 0.32 0.32
Cellular Component GO:0016021 GO:0071944
GO-Score 0.33 0.32

(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.