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I-TASSER results for job id Rv0358

[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
10.11 6 4u8dB MG Rep, Mult 50,52
20.05 3 5d92A 8K6 Rep, Mult 53,56,60
30.05 3 1suwB NAP Rep, Mult 127,128,129,145,147,166
40.04 2 3oyxA MG Rep, Mult 110,137
50.04 2 3srbA 28S Rep, Mult 60,61
60.04 2 3e25A MG Rep, Mult 137,138
70.02 1 2zyqB TAR Rep, Mult 28,39
80.02 1 4ewlB GOL Rep, Mult 113,145,197
90.02 1 2p2nD ASP Rep, Mult 25,49,50,75
100.02 1 2f2hA XTG Rep, Mult 66,67
110.02 1 3vzdB MG Rep, Mult 51,191,192,193
120.02 1 2qv7A ADP Rep, Mult 25,26,27,28,48,49,51,52,55,76
130.02 1 3a9gA CA Rep, Mult 69,84
140.02 1 2pk0C MG Rep, Mult 137,191
150.02 1 5a6vA XE Rep, Mult 34,38,45,56,60,68
160.02 1 3bwxA CA Rep, Mult 158,162

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
10.0672an1B0.6843.900.1440.9162.7.1.23156,157,159
20.0662q5fA0.6223.930.0940.8512.7.1.23NA
30.0602p4eA0.4364.990.0850.6843.4.21.-NA
40.0603bpsA0.4174.940.0940.6513.4.21.-NA
50.0603ecaA0.4625.120.1090.7123.5.1.150
60.0601yt5A0.6613.790.1360.8882.7.1.23154,156,160,191
70.0602ewbA0.4474.920.0890.6513.4.11.1,3.4.11.552,118
80.0601y3iA0.5893.630.1180.7862.7.1.2383,154,156,192
90.0601gytJ0.4504.870.0760.6983.4.11.1110
100.0602himD0.4615.000.0690.6983.5.1.1NA
110.0601wsaB0.4644.700.0800.6883.5.1.1NA
120.0602j5tD0.4445.310.0820.7402.7.2.11NA
130.0602qv7A0.8122.820.1340.9542.7.1.10774,82,154,192
140.0601z0zC0.6693.470.1110.8842.7.1.23115,119,153
150.0601wlsA0.4615.160.0510.6983.5.1.1NA
160.0601ho3A0.4604.890.0970.6983.5.1.1NA
170.0601zq1A0.4585.100.0790.7026.3.5.-117
180.0603nxkA0.4604.850.0770.6843.5.1.148,50
190.0602hb6A0.4455.270.0850.7163.4.11.1NA
200.0601zq9A0.4345.120.0910.6882.1.1.-NA
210.0601r64A0.4585.380.0240.7353.4.21.61NA

(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
00.290.7843.210.120.972p1rA GO:0000166 GO:0000287 GO:0001727 GO:0005524 GO:0005737 GO:0006629 GO:0008654 GO:0016301 GO:0016310 GO:0016740 GO:0046834 GO:0046872
10.220.7733.030.110.952bonA GO:0000166 GO:0000287 GO:0001727 GO:0005524 GO:0005737 GO:0006629 GO:0008654 GO:0016301 GO:0016310 GO:0016740 GO:0046834 GO:0046872
20.200.6703.470.110.881suwA GO:0000166 GO:0003951 GO:0005524 GO:0005737 GO:0006741 GO:0008152 GO:0016301 GO:0016310 GO:0016740 GO:0019674 GO:0046872 GO:0051287
30.180.7952.850.110.943t5pL GO:0003951 GO:0008152 GO:0016301 GO:0016310 GO:0046872
40.180.8162.740.130.952qv7A GO:0000166 GO:0003951 GO:0004143 GO:0005524 GO:0006629 GO:0008152 GO:0008654 GO:0016301 GO:0016310 GO:0016740 GO:0046872
50.160.7782.930.100.942bonB GO:0000166 GO:0000287 GO:0001727 GO:0005524 GO:0005737 GO:0006629 GO:0008654 GO:0016301 GO:0016310 GO:0016740 GO:0046834 GO:0046872
60.160.7873.000.120.954werA GO:0000166 GO:0003951 GO:0008152 GO:0016301 GO:0016310
70.150.7812.940.110.933t5pF GO:0003951 GO:0008152 GO:0016301 GO:0016310 GO:0046872
80.150.7663.310.110.964l02A GO:0000166 GO:0000287 GO:0001568 GO:0001934 GO:0001956 GO:0003376 GO:0003677 GO:0005516 GO:0005524 GO:0005634 GO:0005737 GO:0005829 GO:0005886 GO:0006457 GO:0006670 GO:0006954 GO:0007165 GO:0007420 GO:0007565 GO:0008021 GO:0008284 GO:0008481 GO:0009267 GO:0010800 GO:0010803 GO:0010976 GO:0014070 GO:0014075 GO:0016020 GO:0016301 GO:0016740 GO:0017050 GO:0019371 GO:0019722 GO:0030148 GO:0030307 GO:0030335 GO:0030424 GO:0031398 GO:0032026 GO:0032570 GO:0032651 GO:0033198 GO:0035556 GO:0038036 GO:0042346 GO:0043005 GO:0043066 GO:0045766 GO:0045931 GO:0045987 GO:0046512 GO:0046521 GO:0046834 GO:0048146 GO:0051092 GO:0051721 GO:0070301 GO:0070555 GO:0071363
90.070.6773.770.120.923afoA GO:0000166 GO:0003951 GO:0005524 GO:0005739 GO:0005759 GO:0006741 GO:0008152 GO:0016301 GO:0016310 GO:0016740 GO:0019674 GO:0034599 GO:0042736
100.060.4515.910.060.795a63A GO:0002262 GO:0004175 GO:0005765 GO:0005783 GO:0005794 GO:0005886 GO:0005887 GO:0005925 GO:0006508 GO:0006509 GO:0007219 GO:0007220 GO:0008233 GO:0016020 GO:0016021 GO:0016485 GO:0031293 GO:0042098 GO:0042470 GO:0042987 GO:0043065 GO:0043085 GO:0048013 GO:0050435 GO:0050673 GO:0070062
110.060.3615.110.050.563oc4A GO:0000166 GO:0005623 GO:0016491 GO:0045454 GO:0050660 GO:0055114
120.060.3774.330.080.523f5mB GO:0000166 GO:0003824 GO:0003872 GO:0005524 GO:0005737 GO:0005777 GO:0006002 GO:0006096 GO:0008152 GO:0016301 GO:0016310 GO:0016740 GO:0020015 GO:0046872 GO:0061615
130.060.3296.070.100.601nmoA GO:0005829 GO:0006281 GO:0006974 GO:0010212 GO:0042802 GO:0046872
140.060.2796.160.040.513loqA GO:0000166 GO:0006950
150.060.3476.020.030.634wysA GO:0003824 GO:0003985 GO:0005737 GO:0006629 GO:0006631 GO:0008152 GO:0016740 GO:0016746 GO:0016747
160.060.3276.460.080.622v1uA GO:0000166 GO:0003677 GO:0005524 GO:0006260
170.060.3504.530.030.535fa0A GO:0000271 GO:0015774 GO:0016740
180.060.3233.430.090.421f5sA GO:0000287 GO:0004647 GO:0005737 GO:0006564 GO:0008152 GO:0008652 GO:0016311 GO:0016787 GO:0016791 GO:0046872
190.060.2913.760.070.372owqB GO:0006281 GO:0008152 GO:0016787 GO:0016798 GO:0016799


Consensus prediction of GO terms
 
Molecular Function GO:0005524 GO:0003951 GO:0001727 GO:0000287 GO:0050662
GO-Score 0.64 0.46 0.45 0.45 0.40
Biological Processes GO:0008654 GO:0046834 GO:0019359 GO:0006739
GO-Score 0.55 0.45 0.40 0.40
Cellular Component GO:0005737
GO-Score 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.