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I-TASSER results for job id Rv1372

[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
10.29 55 2d52A COA Rep, Mult 68,71,75,76,175,216,219,223,224,264,275,277,278,279,281,282,315,316,317,318,319
20.18 35 1xetD 3IO Rep, Mult 143,175,208,224,264,273,275,313,346,377
30.13 17 4b0nA ACD Rep, Mult 52,73,81,83,144,175,205,208,209,211,221,224,264,266,273,274,275,277,348
40.12 36 1hndA COA Rep, Mult 76,175,218,222,223,264,276,278,279,281,282,313,315,316,318,319,346,377
50.10 18 1u0wA STL Rep, Mult 175,203,204,205,208,224,225,226,264,265,266,273,274,275,346,347,348,379
60.06 22 1hndA COA Rep, Mult 90,94,98,99,175,218,222,223,257,276,278,279,281,282,313,315,316,318,319,346,377
70.06 20 3v4xD F24 Rep, Mult 76,143,174,175,219,220,264,278,281,282,313,315,316,348,377,378,379
80.04 13 3a5rB HC4 Rep, Mult 143,175,208,224,266,273,274,275,379
90.01 2 3s23A XE Rep, Mult 35,36,37,127,246,360,390
100.01 2 2h840 III Rep, Mult 102,103,106,110,146,149,153,154,156,157,163,164,165,166,167,168,169,170,171,172,173,183,187,188,191,254,255,256,261,266,267,268,269,270,379,380,381,382
110.01 3 3s1zA ACM Rep, Mult 175,313,314,315,346,351,377
120.00 2 1mzjB ACE Rep, Mult 174,175,378,379
130.00 1 3s1zA ACM Rep, Mult 260,274,276,379
140.00 1 2eftB MEE Rep, Mult 135,156,161,162,164
150.00 2 4ku3B MYR Rep, Mult 175,281,285,286,312,313,319,346,375,377,378,379
160.00 1 3s23A XE Rep, Mult 293,310,327,329,375,385
170.00 1 1u6sA DCC Rep, Mult 76,143,174,175,205,208,223,224,313,315,316,346,348,378
180.00 1 3s23A MN Rep, Mult 367,390
190.00 1 1u6sA DCC Rep, Mult 147,148

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
10.5661u0uA0.8822.190.2330.9492.3.1.-175,224,313,346
20.4791mzjA0.7192.890.2410.8122.3.1.180175,224,313,346
30.4773il5A0.6972.840.2090.7792.3.1.180175,224,313,346
40.4733il7A0.7012.940.2220.7912.3.1.180175,224,313,346
50.4672ebdA0.7042.670.2020.7812.3.1.180175,224,313,346
60.3932ahbA0.7143.050.1960.8142.3.1.180,2.3.1.41175,313,346
70.3761hnkA0.6242.560.2370.6872.3.1.180,2.3.1.41175,313,346
80.3413e1hB0.8442.540.2290.9242.3.1.7481,175,223,316,377
90.3383ledA0.7563.210.1780.8582.3.1.41141,143,171,182,184,377
100.2352gqdA0.6483.890.1230.7792.3.1.179175,313
110.2311b3nA0.6493.680.1280.7712.3.1.179,2.3.1.41175,313,377
120.2172ib7D0.6283.080.1570.7132.3.1.9175,378
130.2011bi5A0.8872.100.2490.9522.3.1.74224,313,346
140.1922p0uA0.8842.530.2400.9672.3.1.74225,314,347
150.1751xpmC0.6972.860.1590.7862.3.3.10313
160.1331z1eA0.8852.100.2360.9492.3.1.95175,224,313,346
170.0681kasA0.6493.680.1280.7712.3.1.179313,378,380,382
180.0681m1tA0.6233.140.1510.7102.3.1.9175,378
190.0671wdkD0.6223.300.1310.7152.3.1.16NA
200.0671wdkC0.6223.300.1310.7152.3.1.16175,378
210.0613e1hA0.8452.520.2290.9242.3.1.74175,224,313,346
220.0602c9hA0.6623.630.1130.7862.3.1.41313,377
230.0602v4wD0.7023.050.1610.8042.3.3.10NA
240.0602pffA0.6564.060.0970.7992.3.1.41,2.3.1.86NA
250.0603hmjA0.6594.050.0910.7992.3.1.86NA
260.0601hn9A0.7042.720.2170.7862.3.1.180175,319,377
270.0601w0iA0.6504.000.1400.7862.3.1.41175,313,377
280.0603h77B0.7302.600.1970.8092.3.1.180223,313,319,346,351,382
290.0602vz8B0.6513.570.1140.7682.3.1.85175,313,377
300.0602qx1A0.7123.080.1960.8142.3.1.180175,204,277
310.0602x3eA0.7092.750.2120.7912.3.1.180223,319,337,342
320.0601j3nA0.6493.750.1630.7712.3.1.41175,313,377
330.0602vz8A0.6513.570.1140.7682.3.1.85175,313,377
340.0603il3A0.7012.700.1990.7812.3.1.180225
350.0601ox0A0.6623.790.1090.7892.3.1.41175,313,377
360.0601ub7A0.6922.970.2100.7842.3.1.41225

(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
00.640.8602.470.980.931tedA GO:0003824 GO:0006629 GO:0006631 GO:0006633 GO:0008152 GO:0009058 GO:0009715 GO:0016740 GO:0016746 GO:0016747
10.540.8602.490.390.934b0nA GO:0003824 GO:0008152 GO:0009058 GO:0016740 GO:0016746 GO:0016747
20.500.8932.140.260.964yjyA GO:0003824 GO:0008152 GO:0009058 GO:0009813 GO:0016210 GO:0016740 GO:0016746 GO:0016747
30.500.8892.090.270.954wumA GO:0003824 GO:0008152 GO:0009058 GO:0016210 GO:0016740 GO:0016746 GO:0016747
40.490.8822.190.230.951u0uA GO:0003824 GO:0005737 GO:0008152 GO:0009058 GO:0016740 GO:0016746 GO:0016747 GO:0050198
50.490.8502.150.270.913oitB GO:0003824 GO:0008152 GO:0009058 GO:0009813 GO:0016740 GO:0016746 GO:0016747 GO:0042802
60.490.9082.300.240.983wd7A GO:0003824 GO:0008152 GO:0009058 GO:0016740 GO:0016746 GO:0016747 GO:0050635
70.490.8232.120.240.881u0mA GO:0003824 GO:0008152 GO:0009058 GO:0016740 GO:0016746 GO:0016747 GO:0042438
80.480.8631.450.280.904japA GO:0003824 GO:0006629 GO:0006631 GO:0006633 GO:0008152 GO:0008610 GO:0009058 GO:0009715 GO:0016740 GO:0016746 GO:0016747 GO:0071770
90.480.8572.050.220.923a5qA GO:0003824 GO:0008152 GO:0009058 GO:0009813 GO:0016740 GO:0016746 GO:0016747 GO:0018298 GO:0042803
100.460.8872.090.250.951chwA GO:0003824 GO:0008152 GO:0009058 GO:0009715 GO:0009813 GO:0016210 GO:0016740 GO:0016746 GO:0016747
110.460.8672.080.280.933awjA GO:0003824 GO:0008152 GO:0009058 GO:0016740 GO:0016746 GO:0016747
120.440.8872.240.240.963wd8A GO:0003824 GO:0008152 GO:0009058 GO:0016740 GO:0016746 GO:0016747
130.430.8572.110.260.921qlvA GO:0003824 GO:0008152 GO:0009058 GO:0016740 GO:0016746 GO:0016747
140.430.8322.240.200.903vs8H GO:0003824 GO:0008152
150.430.8892.210.240.962d3mA GO:0003824 GO:0008152 GO:0009058 GO:0009813 GO:0016740 GO:0016746 GO:0016747 GO:0042803
160.410.8342.150.200.903vs8A GO:0003824 GO:0008152
170.400.8262.410.190.903v7iA GO:0003824 GO:0008152 GO:0009058 GO:0016747
180.400.8742.300.220.953ov2C GO:0003824 GO:0008152 GO:0009058 GO:0009813 GO:0016740 GO:0016746 GO:0016747 GO:0042803
190.380.8852.100.240.951z1eA GO:0003824 GO:0008152 GO:0009058 GO:0016740 GO:0016746 GO:0016747
200.370.8462.220.230.913wxzA GO:0003824 GO:0008152 GO:0009058 GO:0016740 GO:0016746 GO:0016747
210.340.8482.060.290.912h84A GO:0003824 GO:0004871 GO:0005622 GO:0007165 GO:0008152 GO:0009813 GO:0010628 GO:0010629 GO:0016210 GO:0016491 GO:0016740 GO:0016746 GO:0019505 GO:0030639 GO:0031149 GO:0031152 GO:0043327 GO:0043949 GO:0044671 GO:0048837 GO:0055114
220.340.7092.750.210.792x3eA GO:0003824 GO:0004315 GO:0005737 GO:0006629 GO:0006631 GO:0006633 GO:0008152 GO:0016740 GO:0016746 GO:0033818
230.320.7332.600.200.813h77B GO:0003824 GO:0004315 GO:0005737 GO:0006633 GO:0008152 GO:0016740 GO:0016746 GO:0044550
240.320.6922.970.210.781ub7A GO:0003824 GO:0004315 GO:0005737 GO:0006629 GO:0006631 GO:0006633 GO:0008152 GO:0016740 GO:0016746 GO:0033818
250.320.7012.700.200.783il3A GO:0003824 GO:0004315 GO:0005737 GO:0006629 GO:0006631 GO:0006633 GO:0008152 GO:0016740 GO:0016746 GO:0033818
260.320.7042.690.210.784rybA GO:0003824 GO:0004315 GO:0005737 GO:0006629 GO:0006631 GO:0006633 GO:0008152 GO:0016740 GO:0016746 GO:0033818
270.310.8452.520.230.923e1hA GO:0003824 GO:0008152 GO:0009058 GO:0016740 GO:0016746 GO:0016747
280.310.7162.720.220.804dfeB GO:0003824 GO:0004315 GO:0005737 GO:0006629 GO:0006631 GO:0006633 GO:0008152 GO:0016740 GO:0016746 GO:0033818
290.310.7143.050.200.812ahbA GO:0000062 GO:0003824 GO:0004315 GO:0005737 GO:0006629 GO:0006631 GO:0006633 GO:0008152 GO:0008610 GO:0016740 GO:0016746 GO:0030497 GO:0033818 GO:0035336
300.300.6903.250.210.804yucA GO:0003824 GO:0004315 GO:0006633 GO:0008152 GO:0016740
310.300.7012.880.200.795bqsA GO:0003824 GO:0004315 GO:0005737 GO:0006629 GO:0006631 GO:0006633 GO:0008152 GO:0016740 GO:0016746 GO:0033818
320.290.7042.670.200.782ebdA GO:0003824 GO:0004315 GO:0005737 GO:0006629 GO:0006631 GO:0006633 GO:0008152 GO:0016740 GO:0016746 GO:0033818
330.280.7192.890.240.811mzjA GO:0003824 GO:0004315 GO:0005737 GO:0006629 GO:0006631 GO:0006633 GO:0008152 GO:0016740 GO:0016746 GO:0033818
340.280.7012.770.210.784yltA GO:0003824 GO:0004315 GO:0005737 GO:0006629 GO:0006631 GO:0006633 GO:0008152 GO:0016740 GO:0016746 GO:0033818
350.270.7113.100.200.805dwzH GO:0003824 GO:0004315 GO:0006631 GO:0006633 GO:0008152 GO:0016740 GO:0033818 GO:0044550
360.270.7182.990.190.814ewpA GO:0003824 GO:0004315 GO:0005737 GO:0006629 GO:0006631 GO:0006633 GO:0008152 GO:0016740 GO:0016746 GO:0033818
370.250.8842.530.240.972p0uA GO:0003824 GO:0008152 GO:0009058 GO:0016740 GO:0016746 GO:0016747
380.250.7012.940.220.793il7A GO:0003824 GO:0004315 GO:0005737 GO:0006629 GO:0006631 GO:0006633 GO:0008152 GO:0016740 GO:0016746 GO:0033818
390.220.7163.040.180.814efiA GO:0003824 GO:0004315 GO:0006633 GO:0008152 GO:0016740 GO:0016746
400.200.8842.120.260.953tsyA GO:0000166 GO:0003824 GO:0005524 GO:0005737 GO:0008152 GO:0009058 GO:0009698 GO:0016207 GO:0016740 GO:0016746 GO:0016747 GO:0016874


Consensus prediction of GO terms
 
Molecular Function GO:0016210 GO:0050198
GO-Score 0.75 0.49
Biological Processes GO:0009715 GO:0006633 GO:0009813
GO-Score 0.64 0.64 0.51
Cellular Component GO:0005737
GO-Score 0.49

(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.