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I-TASSER results for job id Rv3528c

[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
10.17 6 3gxoD SAH Rep, Mult 37,38,39,63,85,86,87,104,110,111
20.06 2 1mioB CA Rep, Mult 117,121
30.03 1 3k6sA MG Rep, Mult 22,24,27,106
40.03 1 1zbuD MG Rep, Mult 22,106,116,117
50.03 1 2anuA ZN Rep, Mult 180,217
60.03 1 3shyA MG Rep, Mult 160,180
70.03 1 2g9zA PO4 Rep, Mult 100,106,136
80.03 1 3thrB C2F Rep, Mult 12,14,18
90.03 1 5eehC P9P Rep, Mult 11,18,106,174
100.03 1 2g9zA MG Rep, Mult 100,106
110.03 1 1ig3A VIB Rep, Mult 136,148,160

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
10.0673hnrA0.5923.530.1010.7432.1.1.-NA
20.0673e05D0.5393.510.0730.6922.1.1.13238,84,87
30.0673grzB0.5273.630.0930.6832.1.1.-NA
40.0673gdhA0.5473.490.1420.6832.1.1.-NA
50.0673cbgA0.5604.050.0790.7512.1.1.-NA
60.0671suiA0.5684.290.0590.7892.1.1.104NA
70.0661susD0.5674.290.0750.7852.1.1.104106
80.0661f38A0.5243.740.0550.6922.1.1.-NA
90.0662pxxA0.5523.280.1010.6793.4.24.71NA
100.0661nt2A0.5353.920.0850.7092.1.1.-NA
110.0661xcjA0.5734.170.1180.7722.1.1.2106
120.0663bwmA0.5493.620.0760.7172.1.1.6NA
130.0663e05B0.5403.470.0730.6922.1.1.132NA
140.0662cl5A0.5503.650.0820.7222.1.1.6NA
150.0601uirB0.5613.800.0910.7382.5.1.1611,63,104,106
160.0601bhjA0.6174.180.0950.8192.1.1.20207
170.0601kpiA0.6044.150.1060.7972.1.1.79NA
180.0601ri1A0.6104.210.0750.8312.1.1.5637,63
190.0603bgdA0.5753.360.1120.7262.1.1.6789
200.0602aovA0.5694.550.1080.8022.1.1.8NA
210.0602ip2A0.6203.530.1420.7892.1.1.-NA
220.0602a14A0.5793.770.0700.7722.1.1.4911,37,82,104
230.0601fp1D0.6263.540.1510.7972.1.1.-110
240.0602ytzA0.5793.740.1000.7552.1.1.3263,106
250.0601kywC0.6263.620.1490.8062.1.1.68110
260.0602i62C0.5743.830.0800.7722.1.1.111,37,41
270.0601ej6A0.5774.010.0820.7642.7.7.5035,37,41,43,66,68,71
280.0603lccA0.5983.510.1060.7552.1.1.-66,82,84
290.0603i58A0.6153.380.1300.7762.1.1.-110
300.0601tpyA0.6094.010.1520.7972.1.1.79NA
310.0601wznA0.5954.140.1410.7932.1.1.-NA
320.0601fp2A0.6273.350.1190.7812.1.1.150110
330.0602ex4A0.5933.290.1540.7432.1.1.-NA

(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
00.090.6373.710.150.821tw2B GO:0008168 GO:0008171 GO:0016740 GO:0017000 GO:0032259 GO:1901771
10.090.6363.470.140.805iccA GO:0008168 GO:0008171 GO:0016740 GO:0030786 GO:0032259 GO:0046983
20.080.6273.350.120.781fp2A GO:0008168 GO:0008171 GO:0016740 GO:0032259 GO:0033800 GO:0046983
30.080.6503.710.090.842zwaB GO:0005737 GO:0005739 GO:0005829 GO:0006400 GO:0008033 GO:0008168 GO:0008175 GO:0008757 GO:0016740 GO:0030488 GO:0031591 GO:0032259
40.080.6373.520.120.813gwzA GO:0008168 GO:0008171 GO:0016740 GO:0032259 GO:1901663
50.080.6293.590.110.804pggA GO:0005829 GO:0008168 GO:0008171 GO:0008757 GO:0016740 GO:0019438 GO:0032259 GO:0046872 GO:0046983 GO:0047763 GO:0051536 GO:0051539
60.080.6344.210.070.871rjdC GO:0005829 GO:0006481 GO:0008168 GO:0010506 GO:0016740 GO:0018423 GO:0032259 GO:0043623
70.080.6403.350.140.805cvjA GO:0008168 GO:0008171 GO:0016740 GO:0032259 GO:0046983 GO:0050630
80.080.6343.520.140.813p9iA GO:0008168 GO:0008171 GO:0016206 GO:0016740 GO:0032259 GO:0046983
90.080.6383.520.110.824qvgC GO:0008168 GO:0008171 GO:0032259
100.070.6263.540.150.801fp1D GO:0008168 GO:0008171 GO:0016740 GO:0030751 GO:0032259 GO:0033802 GO:0046983
110.070.6223.490.100.791x19A GO:0008168 GO:0008171 GO:0016740 GO:0032259 GO:0046872 GO:0051536 GO:0051539
120.070.6353.370.150.804a6dA GO:0005829 GO:0006412 GO:0008168 GO:0008171 GO:0008172 GO:0008757 GO:0016740 GO:0017096 GO:0030187 GO:0032259 GO:0042802 GO:0042803 GO:0046219
130.070.6263.620.150.811kywC GO:0008168 GO:0008171 GO:0009699 GO:0009809 GO:0016740 GO:0032259 GO:0046983 GO:0047763
140.070.6303.580.130.804eviA GO:0008168 GO:0008171 GO:0016740 GO:0032259 GO:0046983
150.070.6153.380.130.783i58A GO:0008168 GO:0008171 GO:0016740 GO:0017000 GO:0032259
160.070.6333.490.120.813mczA GO:0008168 GO:0008171 GO:0016740 GO:0032259
170.070.6254.080.090.853p71T GO:0003880 GO:0005829 GO:0006464 GO:0006479 GO:0006481 GO:0008168 GO:0008276 GO:0008757 GO:0010906 GO:0016740 GO:0018423 GO:0031333 GO:0032259 GO:0042981 GO:0090266
180.070.6183.820.100.824kifB GO:0008168 GO:0016740 GO:0017000 GO:0032259
190.070.6063.630.140.782qyoA GO:0008168 GO:0008171 GO:0016740 GO:0032259 GO:0046983
200.070.5824.310.120.793dtnA GO:0046872
210.070.5923.320.170.745cvdA GO:0005634 GO:0005654 GO:0005737 GO:0006480 GO:0007051 GO:0007059 GO:0008168 GO:0008276 GO:0016740 GO:0018011 GO:0018012 GO:0018016 GO:0032259 GO:0035572 GO:0035573 GO:0071885
220.070.5973.200.090.731xtpA GO:0005737 GO:0006480 GO:0008168
230.070.4983.170.130.623hm2A GO:0006479 GO:0008152 GO:0008168 GO:0008276 GO:0009236 GO:0016740 GO:0032259
240.070.5983.820.160.784z2yA GO:0008168 GO:0008171 GO:0032259


Consensus prediction of GO terms
 
Molecular Function GO:0008168 GO:0005515
GO-Score 0.36 0.32
Biological Processes GO:0032259
GO-Score 0.36
Cellular Component GO:0005739 GO:0005829
GO-Score 0.08 0.08

(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.