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I-TASSER results for job id Rv1501

[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 1 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
10.32 28 4mhuA FE Rep, Mult 126,128,197
20.32 27 5equD AKG Rep, Mult 107,109,123,126,128,143,156,197,199,208,212
30.02 2 2fctA DSU Rep, Mult 95,96,136,137,163,192,194

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
10.0882a1xA0.6233.590.1640.7661.14.11.18197
20.0661unbA0.5573.600.1020.7001.14.20.1NA
30.0601ep0A0.3724.040.0740.4835.1.3.13207
40.0601upiA0.3753.900.0650.4875.1.3.13NA
50.0601e5rB0.4393.260.0760.5311.14.11.28142,149
60.0601bk0A0.5613.680.0720.7001.21.3.1NA
70.0603h09B0.3766.670.0430.6963.4.21.72159
80.0601ywkA0.3914.300.1040.5165.3.1.17109,123
90.0602ilmA0.5443.840.0700.6891.14.11.16NA
100.0601t3tA0.4116.350.0500.7366.3.5.3NA
110.0603elnA0.3864.290.0320.5021.13.11.20NA
120.0601sg3A0.4075.570.0600.6413.5.3.4NA
130.0601aorB0.3576.580.0960.6301.2.7.5NA
140.0601rtvA0.3734.210.0670.4945.1.3.13NA
150.0602yu1A0.5814.860.1070.8021.14.11.2712,19
160.0602ztgA0.3985.830.0490.6596.1.1.739,210
170.0601gw0A0.3825.810.0490.6121.10.3.2NA
180.0601wltA0.3743.700.0700.4765.1.3.13163
190.0601gp6A0.5583.530.0940.7001.14.11.19NA
200.0601xruB0.3964.600.0750.5385.3.1.17193
210.0602i4nB0.3785.820.0330.6086.1.1.15251

(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
00.360.8842.020.160.964y5sA GO:0016491 GO:0051213 GO:0055114 GO:1902181
10.340.8722.270.150.965dapA GO:0051213 GO:0055114
20.330.8772.260.140.964naoA GO:0046872
30.280.6233.590.160.772a1xA GO:0001561 GO:0003824 GO:0005739 GO:0005777 GO:0005782 GO:0006631 GO:0006720 GO:0016491 GO:0031418 GO:0046872 GO:0048037 GO:0048244 GO:0051213 GO:0055114 GO:0097089
40.280.6633.420.150.813obzA GO:0016491 GO:0046872 GO:0051213 GO:0055114
50.240.6583.750.130.804q5oA GO:0016706 GO:0046872 GO:0055114
60.190.6543.600.130.804nmiA GO:0005506 GO:0016491 GO:0016706 GO:0019491 GO:0042400 GO:0046872 GO:0051213 GO:0055114
70.060.3215.780.060.523qvfA GO:0000166 GO:0005524 GO:0016301 GO:0016310 GO:0016740
80.060.3345.440.040.504qqaA GO:0009405 GO:0015485
90.060.3356.370.050.584n5fA GO:0003995 GO:0008152 GO:0016491 GO:0016627 GO:0050660 GO:0055114
100.060.3315.940.040.553wnkA GO:0016740 GO:0016757 GO:0030246
110.060.3156.160.050.523bjxA GO:0019120
120.060.3236.400.040.563hlfA GO:0016740 GO:0016746 GO:0016787 GO:0017000 GO:0030639 GO:0050832
130.060.3026.350.040.533ip4B GO:0000166 GO:0005524 GO:0006412 GO:0016874 GO:0016884 GO:0050567
140.060.2876.450.050.525bxpA GO:0004553 GO:0004563 GO:0005975 GO:0008152 GO:0016020 GO:0016021 GO:0016787 GO:0016798 GO:0047403
150.060.2806.220.060.484hacA GO:0000166 GO:0000287 GO:0004496 GO:0005524 GO:0005737 GO:0006629 GO:0008152 GO:0008299 GO:0016301 GO:0016310 GO:0016740 GO:0016773 GO:0019287
160.060.2915.700.050.471x19A GO:0008168 GO:0008171 GO:0016740 GO:0032259 GO:0046872 GO:0051536 GO:0051539
170.060.2946.600.030.533wnbA GO:0003746 GO:0006414
180.060.2886.480.030.512oekA GO:0000287 GO:0008652 GO:0009086 GO:0015977 GO:0016853 GO:0016984 GO:0019284 GO:0019509 GO:0043715 GO:0046872
190.060.3004.900.030.432f17A GO:0000166 GO:0004788 GO:0005524 GO:0006772 GO:0009229 GO:0016301 GO:0016310 GO:0016740 GO:0030975
200.060.2876.970.050.553vehB GO:0000287 GO:0004106 GO:0008909 GO:0009058 GO:0009697 GO:0016829 GO:0016833 GO:0016853 GO:0019540 GO:0043904 GO:0046872


Consensus prediction of GO terms
 
Molecular Function GO:0046872 GO:0019842 GO:0031406 GO:0016706
GO-Score 0.65 0.56 0.56 0.56
Biological Processes GO:0019395 GO:0009062 GO:1902181
GO-Score 0.56 0.56 0.36
Cellular Component GO:0031907 GO:0044439
GO-Score 0.56 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.