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I-TASSER results for job id Rv1823

[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
10.10 5 3fahA GOL Rep, Mult 208,211,212,213,216
20.06 3 4oyxA CA Rep, Mult 170,171,246,247
30.04 2 3mdlA GOL Rep, Mult 76,78,79,158,225
40.04 2 3fgvB UNL Rep, Mult 169,248,282
50.02 1 1suiA CA Rep, Mult 173,238,239
60.02 1 2gjxB UUU Rep, Mult 165,167,284
70.02 1 5bqdB MG Rep, Mult 215,221
80.02 1 1yklG DHB Rep, Mult 164,165
90.02 1 1clcA CA Rep, Mult 227,229,235,238
100.02 1 2xqtE CVM Rep, Mult 46,49
110.02 1 4plrA CA Rep, Mult 210,211
120.02 1 4qvpK MG Rep, Mult 203,207
130.02 1 1wc6A MG Rep, Mult 172,173,244,280
140.02 1 1sijA FES Rep, Mult 251,252,253,255,256,257,258,284
150.02 1 2bf0X CA Rep, Mult 155,158
160.02 1 4rt4D III Rep, Mult 200,201
170.02 1 3ucpA MG Rep, Mult 222,225,228

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
10.0601j38A0.3226.630.0690.5343.4.15.1NA
20.0601l2aE0.3846.610.0440.6613.2.1.4NA
30.0601xc6A0.3416.690.0530.5903.2.1.23238
40.0601b37B0.3936.050.0310.6451.5.3.15,1.5.3.14NA
50.0601x87A0.3716.260.0530.6224.2.1.49NA
60.0603gzkA0.3915.970.1160.6383.2.1.4NA
70.0601prhA0.3836.540.0330.6321.14.99.1NA
80.0601js4A0.3976.190.0630.6353.2.1.4NA
90.0601ut9A0.3896.770.0600.6913.2.1.4NA
100.0601aorB0.3876.640.0690.6771.2.7.5252
110.0603ikmD0.4055.780.0480.6292.7.7.7NA
120.0601dl2A0.3696.290.0430.6323.2.1.113NA
130.0601jqnA0.3686.680.0380.6354.1.1.31109
140.0602cqsA0.3756.180.0500.6062.4.1.20NA
150.0601f8rA0.4105.680.0500.6421.4.3.2NA
160.0602vn4A0.3796.030.0660.6163.2.1.3NA
170.0602fknB0.3706.580.0510.6584.2.1.49NA
180.0602vn7A0.3816.030.0670.6163.2.1.3NA
190.0602rd0A0.3154.980.0430.4432.7.1.153207,215

(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
00.070.4255.940.030.673h7lA GO:0003824 GO:0004553 GO:0005975 GO:0008810
10.070.3915.970.120.643gzkA GO:0000272 GO:0003824 GO:0004553 GO:0005975 GO:0008152 GO:0008810 GO:0016787 GO:0016798 GO:0030245 GO:0046872
20.060.3736.160.080.623wc3A GO:0000272 GO:0003824 GO:0004553 GO:0005975 GO:0008152 GO:0008810 GO:0016787 GO:0016798 GO:0030245 GO:0046872
30.060.4536.120.050.735dgqA GO:0003824 GO:0004553 GO:0005975
40.060.4216.070.050.684cj1A GO:0000272 GO:0003824 GO:0004553 GO:0005975 GO:0008152 GO:0008810 GO:0016787 GO:0016798 GO:0030245
50.060.3716.190.100.611g87B GO:0000272 GO:0003824 GO:0004553 GO:0005975 GO:0008152 GO:0008810 GO:0016787 GO:0016798 GO:0030245 GO:0030246 GO:0030248
60.060.3556.180.100.591ia7A GO:0000272 GO:0003824 GO:0004553 GO:0005975 GO:0008152 GO:0016787 GO:0016798 GO:0046872
70.060.3896.770.060.691ut9A GO:0000272 GO:0003824 GO:0004553 GO:0005975 GO:0008152 GO:0008810 GO:0016162 GO:0016787 GO:0016798 GO:0030245
80.060.3206.390.040.545a29A GO:0016829 GO:0016837 GO:0042597 GO:0045490
90.060.2916.590.070.501j4bA GO:0000166 GO:0000287 GO:0003924 GO:0004019 GO:0005525 GO:0005737 GO:0006163 GO:0006164 GO:0006167 GO:0006531 GO:0006541 GO:0009168 GO:0014850 GO:0016020 GO:0016874 GO:0035690 GO:0042594 GO:0042803 GO:0044208 GO:0046040 GO:0046872 GO:0051015 GO:0071257
100.060.2966.860.040.521ktbA GO:0003824 GO:0004553 GO:0004557 GO:0005737 GO:0005764 GO:0005975 GO:0008152 GO:0008456 GO:0016139 GO:0016787 GO:0016798
110.060.4316.020.050.694m5dA GO:0000462 GO:0003723 GO:0005634 GO:0005654 GO:0005730 GO:0006364 GO:0006409 GO:0030529 GO:0031167 GO:0032040 GO:0032545 GO:0034456 GO:0042254
120.060.4205.980.090.683x17A GO:0000272 GO:0003824 GO:0004553 GO:0005975 GO:0008152 GO:0008810 GO:0016787 GO:0016798 GO:0030245 GO:0046872
130.060.3466.740.040.614ngeD GO:0003824 GO:0004222 GO:0005739 GO:0005759 GO:0006508 GO:0008047 GO:0008233 GO:0008237 GO:0008270 GO:0016485 GO:0016787 GO:0043085 GO:0046872
140.060.2846.940.050.523kjxD GO:0003677 GO:0003700 GO:0006351 GO:0006355
150.060.2856.660.060.494b2tb GO:0000166 GO:0002199 GO:0005524 GO:0005737 GO:0005832 GO:0005874 GO:0006457 GO:0007339 GO:0031625 GO:0043209 GO:0044297 GO:0051082 GO:0051131 GO:0070062 GO:1901998
160.060.2546.600.040.443mxtA GO:0000166 GO:0004592 GO:0005524 GO:0005737 GO:0015940 GO:0016874
170.060.2436.960.030.432g9dA GO:0006525 GO:0006527 GO:0008152 GO:0008270 GO:0009017 GO:0016787 GO:0016788 GO:0019544 GO:0019545 GO:0046872
180.060.2336.860.060.423rq0A GO:0004553 GO:0005975 GO:0016787 GO:0046872


Consensus prediction of GO terms
 
Molecular Function GO:0016798
GO-Score 0.57
Biological Processes GO:0030243 GO:0051275
GO-Score 0.36 0.36
Cellular Component
GO-Score

(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.