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I-TASSER results for job id Rv3630

[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 2 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 2 3vvsA III Rep, Mult 43,46,47,70,73,74,77,81,153,156,157,160,176,204,208,211,251,254,273,277,280
20.05 2 2y02A 2CV Rep, Mult 401,406
30.05 2 2y5yA TGA Rep, Mult 46,51,73
40.05 2 2o01I CLA Rep, Mult 338,342
50.03 1 3wbnA III Rep, Mult 60,63,64,67,68,71,134,256,259,260,262,263
60.03 1 3sqgA M43 Rep, Mult 154,157,160
70.03 1 2zt9G III Rep, Mult 403,411
80.03 1 2wieA CVM Rep, Mult 201,205
90.03 1 1n38A CH1 Rep, Mult 290,291,294,312,313,368
100.03 1 1o86A GLY Rep, Mult 76,116,146
110.03 1 2e75G OPC Rep, Mult 352,356
120.03 1 3kziX CLA Rep, Mult 411,414
130.03 1 3sqgG UUU Rep, Mult 59,61,62,63,64,65,66,140,143
140.03 1 3k7tB GP7 Rep, Mult 319,321,324
150.03 1 2x2iD QPS Rep, Mult 119,120,123,130,147

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
10.0601iduA0.3597.020.0580.5891.11.1.10156
20.0601grtA0.3636.470.0560.5571.8.1.7NA
30.0603dk9A0.3616.680.0520.5641.8.1.7115
40.0603ffzA0.3636.590.0300.5643.4.24.69NA
50.0602hqmA0.3596.630.0530.5591.8.1.7307
60.0601j36A0.3646.480.0320.5613.4.15.149
70.0602h1nA0.3587.320.0310.6133.4.24.-187
80.0601vncA0.3407.990.0640.6261.11.1.10150,182
90.0601j38A0.3636.670.0350.5713.4.15.1NA
100.0601i1iP0.3766.660.0360.5713.4.24.16NA
110.0602zzbC0.3616.570.0520.5541.8.1.946
120.0601ahpA0.3317.710.0540.5962.4.1.135
130.0602wbaA0.3576.380.0530.5481.8.1.12NA
140.0601gerB0.3586.160.0680.5411.8.1.7NA
150.0603bkkA0.3686.800.0300.5823.4.15.1NA
160.0603i39X0.3587.290.0770.6031.2.99.239
170.0601ti6A0.3567.440.0500.6151.97.1.2NA
180.0601tmoA0.3667.230.0490.6151.7.2.3NA
190.0603h7fB0.3636.260.0700.5452.1.2.1NA

(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
00.360.9431.370.130.974mlbB GO:0006855 GO:0015238 GO:0015297 GO:0016020 GO:0016021 GO:0055085
10.340.8861.800.130.933vvpA GO:0006855 GO:0015238 GO:0015297 GO:0016020 GO:0016021 GO:0055085
20.290.8422.810.090.943mktA
30.290.8282.960.110.934z3nA GO:0006855 GO:0015238 GO:0015297 GO:0016020 GO:0016021 GO:0055085
40.290.8662.730.090.975c6nA GO:0006855 GO:0015238 GO:0015297 GO:0016020 GO:0016021 GO:0055085
50.270.8162.850.090.925c6pA GO:0006855 GO:0015238 GO:0015297 GO:0016020 GO:0016021 GO:0055085
60.060.2926.760.050.464ffcA GO:0003824 GO:0003867 GO:0008483 GO:0009448 GO:0016740 GO:0030170
70.060.2956.500.050.451j0hA GO:0003824 GO:0004553 GO:0005975 GO:0008152 GO:0016787 GO:0016798 GO:0031216 GO:0046872
80.060.2275.940.040.332i9eB GO:0003824 GO:0004807 GO:0006094 GO:0006096 GO:0006098 GO:0008152 GO:0016853
90.060.2235.930.070.324wsoA GO:0000166 GO:0003824 GO:0004515 GO:0005524 GO:0009058 GO:0009435 GO:0016740 GO:0016779 GO:0019363
100.060.1624.490.060.212ejeA GO:0000981 GO:0003677 GO:0003700 GO:0005634 GO:0005654 GO:0005737 GO:0005829 GO:0006351 GO:0006355 GO:0006357 GO:0006366 GO:0006367 GO:0007165 GO:0014886 GO:0016020 GO:0016525 GO:0042995 GO:0043025 GO:0051019 GO:0051481
110.060.1144.880.040.155a9zAS GO:0003723 GO:0003735 GO:0005622 GO:0005840 GO:0006412 GO:0019843 GO:0030529
120.060.1214.170.040.153jcuE GO:0005506 GO:0009055 GO:0009507 GO:0009523 GO:0009535 GO:0009536 GO:0009539 GO:0009579 GO:0009767 GO:0015979 GO:0016020 GO:0016021 GO:0019684 GO:0020037 GO:0046872 GO:0055114
130.060.0963.480.050.113a0bE GO:0005506 GO:0009055 GO:0009523 GO:0009539 GO:0009579 GO:0009767 GO:0015979 GO:0016020 GO:0016021 GO:0019684 GO:0020037 GO:0042651 GO:0046872 GO:0055114


Consensus prediction of GO terms
 
Molecular Function GO:0015297 GO:0015238
GO-Score 0.79 0.79
Biological Processes GO:0006855
GO-Score 0.79
Cellular Component GO:0016021
GO-Score 0.79

(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.