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I-TASSER results for job id Rv0525

[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 1 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
10.50 62 3o0tB PO4 Rep, Mult 11,12,15,61,85,151,152
20.11 22 1tipA F6P Rep, Mult 23,24,95,108,112,123,152,156
30.09 15 3ll4A 2FP Rep, Mult 11,18,23,24,61,87,151,152,153,156
40.05 15 3gw8A VO4 Rep, Mult 23,87,95,153
50.04 9 1riiB GOL Rep, Mult 12,15,18,24,61,151
60.03 7 5ajvB FDP Rep, Mult 11,12,18,23,24,95,108,112,123,151,152,156
70.03 9 3fdzB 3PG Rep, Mult 12,22,23,24,25,87,95,153
80.03 6 1qhfA 3PG Rep, Mult 11,12,13,14,15,18,24,61,178
90.03 9 3qpvA ADP Rep, Mult 1,189
100.02 3 1h2fA PO4 Rep, Mult 4,5,6,143,144,145
110.02 5 1bq3A IHP Rep, Mult 11,12,14,15,17,18,23,24,87,95,175
120.01 2 5pgmB SO4 Rep, Mult 22,87,95,110
130.01 2 1c7zA G3H Rep, Mult 112,123,152,153,156
140.00 1 1riiD GOL Rep, Mult 55,78,137
150.00 1 3d6aA MG Rep, Mult 94,95
160.00 1 3d6aA MG Rep, Mult 122,123
170.00 1 1yfkA CL Rep, Mult 67,77,79

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
10.5492h4xA0.8632.330.1770.9803.1.3.13,5.4.2.4,5.4.2.112,61,85,151
20.5411riiA0.8522.440.1860.9805.4.2.112,61,85,151
30.5291qhfA0.8382.390.1790.9655.4.2.112,61,85,151
40.5061fztA0.8462.370.2080.9755.4.2.112,61,151
50.4703eozA0.5992.890.1810.7035.4.2.161,85,151
60.4333gp5A0.8582.210.1630.9705.4.2.112,61,151
70.4081yjxA0.8452.430.1520.9803.1.3.13,5.4.2.1,5.4.2.412,61,151
80.2093e9cA0.6932.270.2590.7673.1.3.4661,85,151
90.0602a6pA0.8481.940.2000.9415.4.2.112,61,151
100.0602wnhA0.6384.130.1670.8763.1.3.844
110.0601dkmA0.6323.990.1430.8563.1.3.26,3.1.3.211,12,61,151
120.0601e19A0.4995.030.0820.7722.7.2.2NA
130.0601nt4A0.6484.100.1330.8713.1.3.10132,138
140.0603it3A0.6274.040.1080.8523.1.3.211,179
150.0601nd6B0.6304.350.1190.8863.1.3.211,12,61,151
160.0603eozB0.5983.370.1620.7575.4.2.162
170.0601qfxB0.6134.230.1200.8523.1.3.811,12,61
180.0601alkA0.5035.040.0940.7823.1.3.1NA
190.0602p30A0.7582.280.1920.8523.1.3.7311,22
200.0601e58A0.8472.370.1840.9705.4.2.1NA
210.0601c7zA0.8291.970.2090.9262.7.1.105,3.1.3.4611,12,61,85,151
220.0602hhjA0.8592.320.1730.9753.1.3.13,5.4.2.1,5.4.2.413
230.0601ihpA0.6344.380.0670.8863.1.3.811,12,61,151
240.0603e9dA0.8522.490.2370.9653.1.3.4612,61,151
250.0602gfiA0.6144.420.1220.8713.1.3.8NA
260.0602bifA0.8411.930.1890.9413.1.3.46,2.7.1.105133,141,155

(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
00.490.8582.210.160.973gp5A GO:0003824 GO:0004619 GO:0006094 GO:0006096 GO:0008152 GO:0016853 GO:0016868 GO:0046538
10.480.8522.490.240.973e9dA GO:0003824 GO:0004083 GO:0004331 GO:0005634 GO:0005737 GO:0005739 GO:0005741 GO:0005829 GO:0006003 GO:0006914 GO:0006915 GO:0008152 GO:0016311 GO:0016787 GO:0030388
20.470.8451.900.200.941k6mA GO:0000166 GO:0003824 GO:0003873 GO:0004331 GO:0005524 GO:0005829 GO:0006000 GO:0006003 GO:0006094 GO:0006096 GO:0008152 GO:0016301 GO:0016310 GO:0016311 GO:0016740 GO:0016787 GO:0019900 GO:0031100 GO:0032868 GO:0033133 GO:0033762 GO:0042594 GO:0042802 GO:0043540 GO:0046835 GO:0051384 GO:0051591 GO:0061621 GO:0070095
30.460.9041.700.220.991h2eA
40.450.8481.900.200.942axnA GO:0000166 GO:0003824 GO:0003873 GO:0004331 GO:0005524 GO:0005654 GO:0005829 GO:0006000 GO:0006003 GO:0007420 GO:0008152 GO:0016301 GO:0016310 GO:0016311 GO:0016740 GO:0016787 GO:0046835 GO:0061621
50.430.8421.910.200.941bifA GO:0000166 GO:0003824 GO:0003873 GO:0004331 GO:0005524 GO:0006000 GO:0006003 GO:0008152 GO:0016301 GO:0016310 GO:0016311 GO:0016740 GO:0016787 GO:0046835
60.420.9570.880.240.984ij5A GO:0004647 GO:0006564 GO:0008652 GO:0016311 GO:0016787
70.390.8882.140.260.994pzaB GO:0003824 GO:0008152 GO:0016311 GO:0016787 GO:0050531
80.380.8412.270.170.953lg2A GO:0005634 GO:0005737 GO:0005829 GO:0005975 GO:0016311 GO:0016491 GO:0016787 GO:0042254 GO:0046390 GO:0050278 GO:0055114
90.380.8652.450.210.983dcyA GO:0002931 GO:0003824 GO:0004083 GO:0004331 GO:0005622 GO:0005634 GO:0005737 GO:0005739 GO:0005741 GO:0005829 GO:0006003 GO:0006914 GO:0006915 GO:0006974 GO:0008152 GO:0009410 GO:0010332 GO:0010666 GO:0016311 GO:0016787 GO:0030388 GO:0043069 GO:0043456 GO:0045739 GO:0045820 GO:0060576 GO:0071279 GO:0071456 GO:1901215 GO:1901525 GO:1902153 GO:1903301 GO:1904024 GO:2000378
100.370.8522.440.190.981riiA GO:0003824 GO:0004619 GO:0005829 GO:0005886 GO:0006094 GO:0006096 GO:0008152 GO:0016853 GO:0016868 GO:0043456 GO:0046538
110.360.6932.270.260.773e9cA GO:0003824 GO:0004083 GO:0004331 GO:0005634 GO:0005737 GO:0005739 GO:0005741 GO:0005829 GO:0006003 GO:0006914 GO:0006915 GO:0008152 GO:0016311 GO:0016787 GO:0030388
120.350.8462.370.210.981fztA GO:0003824 GO:0004619 GO:0005634 GO:0005829 GO:0006094 GO:0006096 GO:0008152 GO:0016853 GO:0016868 GO:0043456 GO:0046538 GO:0061621
130.350.8482.230.170.973hjgA GO:0009236 GO:0016311 GO:0043755
140.330.8552.390.210.983r7aB GO:0004619 GO:0006096
150.320.7582.280.190.852p30A GO:0003824 GO:0008152
160.320.8481.940.200.942a6pA
170.310.8492.420.170.984embA GO:0003824 GO:0004619 GO:0006094 GO:0006096 GO:0008152 GO:0016853 GO:0016868 GO:0046538
180.310.8502.460.190.984eo9A GO:0003824 GO:0004619 GO:0006094 GO:0006096 GO:0008152 GO:0016853 GO:0016868 GO:0046538
190.300.8632.330.180.982h4xA GO:0003824 GO:0004082 GO:0004083 GO:0004619 GO:0005829 GO:0005975 GO:0006006 GO:0006094 GO:0006096 GO:0007585 GO:0008152 GO:0016311 GO:0016787 GO:0016853 GO:0016868 GO:0043456 GO:0046538 GO:0070062
200.290.8412.550.170.984odiA GO:0003824 GO:0004082 GO:0004619 GO:0006096 GO:0008152 GO:0016853 GO:0016868
210.290.8482.540.160.991xq9A GO:0003824 GO:0004619 GO:0005829 GO:0006094 GO:0006096 GO:0008152 GO:0016853 GO:0016868 GO:0043456 GO:0046538
220.280.8382.390.180.971qhfA GO:0003824 GO:0004619 GO:0005737 GO:0005739 GO:0005741 GO:0005758 GO:0005829 GO:0006094 GO:0006096 GO:0008152 GO:0016020 GO:0016853 GO:0016868 GO:0043456 GO:0046538
230.270.8452.460.160.983d8hB GO:0003824 GO:0004619 GO:0006096 GO:0008152 GO:0016853 GO:0016868
240.260.8452.430.150.981yjxA GO:0003824 GO:0004082 GO:0004083 GO:0004619 GO:0005737 GO:0005829 GO:0006094 GO:0006096 GO:0006110 GO:0008152 GO:0016020 GO:0016311 GO:0016787 GO:0016853 GO:0016868 GO:0019901 GO:0043209 GO:0043456 GO:0045730 GO:0046538 GO:0061621 GO:0070062


Consensus prediction of GO terms
 
Molecular Function GO:0004331 GO:0005524 GO:0003873 GO:0046538 GO:0004083 GO:0070095 GO:0019900 GO:0042802
GO-Score 0.85 0.71 0.71 0.49 0.48 0.47 0.47 0.47
Biological Processes GO:0016311 GO:0006003 GO:0006094 GO:0046835 GO:0061621 GO:0006000 GO:0006914 GO:0030388 GO:0006915 GO:0033133 GO:0051384 GO:0031100 GO:0051591 GO:0042594 GO:0032868 GO:0033762 GO:0007420
GO-Score 0.85 0.85 0.73 0.71 0.71 0.71 0.48 0.48 0.48 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.45
Cellular Component GO:0005741 GO:0043540 GO:0005654
GO-Score 0.48 0.47 0.45

(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.