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I-TASSER results for job id Rv3071

[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
10.06 4 2dclA AMP Rep, Mult 11,50,51,52,70,96,97
20.06 4 3fw9A SLX Rep, Mult 58,161,163,243,247,281,283,286,313
30.06 4 1w1sA EMU Rep, Mult 250,283,313,315,347
40.03 2 2y3rA TIR Rep, Mult 243,244,247,249,283,314,316
50.03 2 2dclA AMP Rep, Mult 40,41,42,43,74,76
60.03 2 2y3rA TIR Rep, Mult 127,130,163,190,192
70.03 2 3fw8A UUU Rep, Mult 128,147,191
80.03 2 3d2dA REN Rep, Mult 163,189,243,245,247,281,283,313,317
90.02 1 1cq1B CA Rep, Mult 193,210
100.02 1 3d2hA UUU Rep, Mult 146,147,150
110.02 1 2dyo1 III Rep, Mult 23,27,29,30,31,33,34,37,38,39,40
120.02 1 2dclB AMP Rep, Mult 41,42,43,74,75,76
130.02 1 1vaoA ACT Rep, Mult 249,313,345
140.02 1 5l6fA BXP Rep, Mult 2,358,368
150.02 1 1w1kA EUG Rep, Mult 127,190,214,215
160.02 1 4e5tF MG Rep, Mult 217,255
170.02 1 2q0yA ZN Rep, Mult 217,259

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
10.0601i19A0.5805.390.0980.8351.1.3.6NA
20.0601f20A0.2576.150.0270.3981.14.13.39NA
30.0603dq0A0.6514.700.0920.8811.5.99.12NA
40.0601rm6A0.3656.490.0590.5911.3.99.20NA
50.0601g72A0.3686.810.0400.6261.1.99.8NA
60.0602d0vA0.3736.650.0360.6211.1.99.8NA
70.0601lrwC0.3706.710.0540.6181.1.99.8282
80.0602ywfA0.3746.980.0330.6403.6.5.-NA
90.0601yq2A0.3646.400.0370.5803.2.1.23NA
100.0603i99A0.4235.140.0670.5961.1.1.158NA
110.0601diiA0.6244.680.0820.8321.17.99.1220
120.0602b3xA0.3817.000.0510.6534.2.1.3NA
130.0601ea0A0.3417.240.0300.5961.4.1.13NA
140.0601t3qB0.3596.740.0700.6021.3.99.17NA
150.0601hskA0.3875.090.0540.5371.1.1.158NA
160.0601w18B0.3626.450.0520.5832.4.1.10NA
170.0601tllA0.3696.900.0600.6371.14.13.39NA
180.0602q85A0.4265.280.0560.6021.1.1.158NA
190.0603epsA0.3607.090.0580.6312.7.11.5142,272,286

(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
00.120.6934.250.070.894ud8A GO:0000166 GO:0003824 GO:0005618 GO:0009506 GO:0009793 GO:0010197 GO:0016491 GO:0016614 GO:0045551 GO:0050660 GO:0055114
10.110.6934.270.080.893d2jA GO:0003824 GO:0009820 GO:0016023 GO:0016491 GO:0016614 GO:0031410 GO:0050468 GO:0050660 GO:0055114
20.110.7084.070.080.905d79A GO:0003824 GO:0016491 GO:0016614 GO:0050660 GO:0055114
30.110.6994.280.050.903vteA GO:0003824 GO:0005576 GO:0016491 GO:0016614 GO:0048046 GO:0050660 GO:0055114
40.110.6924.440.070.903rj8A GO:0000166 GO:0003824 GO:0016491 GO:0016614 GO:0046562 GO:0046872 GO:0050660 GO:0055114
50.110.6804.450.070.892axrA GO:0000166 GO:0003824 GO:0016491 GO:0016614 GO:0046872 GO:0050660 GO:0055114
60.110.6904.120.050.884pveA GO:0000166 GO:0003824 GO:0016491 GO:0016614 GO:0050660 GO:0055114
70.100.6894.120.050.884dnsA GO:0000166 GO:0003824 GO:0016491 GO:0016614 GO:0050660 GO:0055114
80.100.6774.590.080.905awvA GO:0003824 GO:0004497 GO:0016491 GO:0016614 GO:0016746 GO:0016757 GO:0050660 GO:0055114
90.100.6654.850.090.902y08B GO:0000166 GO:0003824 GO:0016491 GO:0016614 GO:0050660 GO:0055114
100.100.6674.500.080.883w8wB GO:0000166 GO:0003824 GO:0016491 GO:0016614 GO:0050660 GO:0055114
110.100.6774.820.100.923popA GO:0000166 GO:0003824 GO:0016491 GO:0016614 GO:0050660 GO:0055114
120.090.6614.750.090.892ipiA GO:0000166 GO:0003824 GO:0016491 GO:0016614 GO:0017000 GO:0050660 GO:0055114
130.090.6464.700.060.872bvfA GO:0000166 GO:0003824 GO:0016491 GO:0016614 GO:0018530 GO:0050660 GO:0055114
140.080.6354.920.080.874ml8A GO:0000166 GO:0003824 GO:0009690 GO:0016491 GO:0016614 GO:0019139 GO:0050660 GO:0055114
150.080.6374.850.070.882exrA GO:0003824 GO:0009690 GO:0009823 GO:0016491 GO:0016614 GO:0019139 GO:0050660 GO:0055114
160.070.6214.700.080.844mlaB GO:0000166 GO:0003824 GO:0009690 GO:0016491 GO:0016614 GO:0019139 GO:0050660 GO:0055114
170.070.5944.920.080.815adzA GO:0003824 GO:0005730 GO:0005739 GO:0005777 GO:0005778 GO:0006629 GO:0008609 GO:0008610 GO:0008611 GO:0016020 GO:0016491 GO:0016614 GO:0016740 GO:0043231 GO:0050660 GO:0055114 GO:0071949
180.070.5964.890.070.815adzC GO:0003824 GO:0005730 GO:0005739 GO:0005777 GO:0005778 GO:0006629 GO:0008609 GO:0008610 GO:0008611 GO:0016020 GO:0016491 GO:0016614 GO:0016740 GO:0043231 GO:0050660 GO:0055114 GO:0071949


Consensus prediction of GO terms
 
Molecular Function GO:0050660 GO:0016614
GO-Score 0.45 0.45
Biological Processes GO:0055114
GO-Score 0.45
Cellular Component GO:0009506 GO:0005618 GO:0016023 GO:0048046
GO-Score 0.12 0.12 0.11 0.11

(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.