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I-TASSER results for job id Rv1534

[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
10.18 44 3q3sA O8B Rep, Mult 82,101,104,105,108,112,119,123,137,141,144,147,148,174,177,178,181,182,204
20.07 18 4dw6A 0MN Rep, Mult 82,101,104,105,108,112,137,141,147,148,151,174,177,178,181,182,204
30.07 16 3br5A RHQ Rep, Mult 71,74,75,78,81,112,119,140,144,177
40.06 14 5eyrA 5T0 Rep, Mult 82,85,100,101,104,105,108,141,144,147,174,177,204
50.04 9 1vi0A DCC Rep, Mult 71,74,75,108,111,120,125,138,141,142,145,167,168,170,171,174
60.03 5 1jt0C QNA Rep, Mult 40,41,42,53,57,62,63
70.03 6 3angD DCC Rep, Mult 179,183,187,188,190,191
80.03 6 1jt0D QNA Rep, Mult 19,20,50,51,52,53,54,55,58,59
90.02 5 1qvuA ET Rep, Mult 120,123,127,141,144,174
100.02 5 1rkwA PNT Rep, Mult 74,77,78,81,104,108,111,112,115,148,174,177,178
110.01 3 3btjB DEQ Rep, Mult 118,121,182,183
120.01 2 3qqaA TCH Rep, Mult 71,78,112,122,135,140
130.01 3 2i10B NPO Rep, Mult 141,142,171
140.01 2 3lsjA COA Rep, Mult 97,100,157,205,206,209
150.01 2 2nx40 III Rep, Mult 29,117,120,121,127,128,138,145,165,167,168,171,172,175,176,179,180,182,183,195,198,199,202,203
160.00 1 2eh3A MG Rep, Mult 103,106
170.00 1 3btjB DEQ Rep, Mult 28,31,66,67
180.00 1 1vi0B DCC Rep, Mult 168,171,172,175,176,201
190.00 1 2np5C NDS Rep, Mult 46,47,49,52
200.00 1 3locA URA Rep, Mult 183

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
10.0603hmkB0.4405.100.0600.6895.1.1.18152,216
20.0601f2dA0.4515.560.0380.7603.5.99.757
30.0602gn0C0.4355.130.1020.6894.3.1.19NA
40.0601y7lA0.4345.290.0660.6932.5.1.47NA
50.0601z7wA0.4455.060.0490.6892.5.1.47NA
60.0601ygpA0.4415.780.0540.7422.4.1.1NA
70.0601ve1A0.4435.040.0750.6892.5.1.47NA
80.0601ve5A0.4454.880.0850.6844.3.1.19NA
90.0603djlA0.4404.750.0920.6441.3.99.-NA
100.0601s6yA0.4494.970.0380.6803.2.1.8682
110.0601up7A0.4455.000.0520.6983.2.1.86123
120.0602i2xA0.4674.590.0960.6802.1.1.9036
130.0602q3dA0.4405.100.0670.6842.5.1.47NA
140.0601tzmC0.4575.690.0480.7693.5.99.732
150.0602dh6A0.4035.830.0480.6804.2.1.20NA
160.0601x1qB0.4325.960.0740.7564.2.1.2035
170.0601p5jA0.4495.360.0710.7164.3.1.17NA
180.0601ve5D0.4295.040.0930.6624.3.1.19NA
190.0601b8fA0.4475.560.0420.7074.3.1.3NA

(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
00.440.6263.650.180.824l62A GO:0000976 GO:0003677 GO:0003700 GO:0005829 GO:0006351 GO:0006355
10.400.5794.110.140.813hggA GO:0003677 GO:0006351 GO:0006355
20.400.6383.230.170.813ppbA GO:0003677 GO:0006351 GO:0006355
30.390.6253.580.180.823vibC GO:0003677 GO:0006351 GO:0006355
40.390.6772.780.180.821jt0A GO:0003677 GO:0003700 GO:0006351 GO:0006355 GO:0045892
50.380.7512.330.210.843vprA GO:0003677 GO:0006351 GO:0006355 GO:0042802
60.370.6732.940.190.833bcgA GO:0003677 GO:0003700 GO:0006351 GO:0006355 GO:0008144 GO:0042493 GO:0043565 GO:0045892
70.370.6962.340.230.803f1bA GO:0003677 GO:0006351 GO:0006355
80.360.4924.560.130.712np3B GO:0003677 GO:0006351 GO:0006355
90.340.6762.900.200.823whcA GO:0003677 GO:0005737 GO:0006351 GO:0006355 GO:0006629 GO:0006631 GO:0016042
100.340.7162.950.180.833ccyA GO:0003677 GO:0006351 GO:0006355
110.330.6503.240.180.822wuiA GO:0003677 GO:0006351 GO:0006355
120.330.7612.270.240.864w97A GO:0003677 GO:0003700 GO:0006351 GO:0006355 GO:0010468 GO:0019217
130.320.6483.140.150.813dewA GO:0003677 GO:0006351 GO:0006355 GO:0016020 GO:0016021
140.320.6932.890.180.843lhqA GO:0003677 GO:0003700 GO:0006351 GO:0006355
150.320.7122.970.200.864pxiB GO:0003677 GO:0006351 GO:0006355
160.310.6582.780.180.792iaiA GO:0003677 GO:0006351 GO:0006355
170.300.7052.950.170.834mxmA GO:0003677 GO:0006351 GO:0006355
180.300.6343.470.150.823lwjA GO:0003677 GO:0006351 GO:0006355
190.300.6413.410.180.813on4A GO:0003677 GO:0006351 GO:0006355
200.290.5284.000.170.724hkuA GO:0003677 GO:0006351 GO:0006355
210.290.6473.410.190.832uxhA GO:0003677 GO:0006351 GO:0006355
220.290.5843.290.160.754aciB GO:0000287 GO:0003677 GO:0006351 GO:0006355 GO:0046872
230.280.7941.620.190.853himB GO:0003677 GO:0006351 GO:0006355
240.280.6522.880.130.802zcnD GO:0003677 GO:0006351 GO:0006355
250.280.6143.500.170.793mvpA GO:0003677 GO:0006351 GO:0006355
260.280.6473.290.200.813dcfA GO:0003677 GO:0006351 GO:0006355
270.270.5943.650.130.783f0cA GO:0003677 GO:0006351 GO:0006355
280.270.6433.190.200.814me9A GO:0003677 GO:0006351 GO:0006355
290.270.6663.320.160.845dy0A GO:0003677 GO:0006351 GO:0006355
300.260.6143.400.120.782hytA GO:0003677 GO:0006351 GO:0006355
310.260.6812.870.270.822ibdA GO:0003677 GO:0006351 GO:0006355
320.260.5193.960.190.712qwtA GO:0003677 GO:0006351 GO:0006355
330.260.6953.110.120.853nnrA GO:0003677 GO:0006351 GO:0006355
340.260.6573.020.200.822genA GO:0003677 GO:0003700 GO:0006351 GO:0006355
350.240.6593.360.170.842id6A GO:0003677 GO:0006351 GO:0006355
360.240.6583.330.190.833s5rA GO:0003677 GO:0006351 GO:0006355
370.240.6493.470.170.843qbmA GO:0003677 GO:0003700 GO:0006351 GO:0006355
380.240.5734.470.180.831rktA GO:0003677 GO:0006351 GO:0006355
390.230.6672.850.180.802np5A GO:0003677 GO:0006351 GO:0006355
400.230.5863.650.100.773ni7A GO:0003677 GO:0006351 GO:0006355
410.230.6293.540.130.823eupA GO:0003677 GO:0006351 GO:0006355
420.230.5004.340.110.722of7A GO:0003677 GO:0006351 GO:0006355
430.230.6422.570.160.752eh3A GO:0003677 GO:0003700 GO:0006351 GO:0006355 GO:0046872
440.220.6963.410.180.883p9tA GO:0003677 GO:0006351 GO:0006355
450.220.6003.530.170.783cdlB GO:0003677 GO:0006351 GO:0006355
460.220.5343.720.140.723bniA GO:0003677 GO:0006351 GO:0006355
470.210.5384.230.110.743b81A GO:0003677 GO:0006351 GO:0006355
480.210.5613.420.130.723cjdA GO:0003677 GO:0006351 GO:0006355
490.210.6723.490.170.853rh2A GO:0003677 GO:0006351 GO:0006355
500.200.6013.880.130.813bhqA GO:0003677 GO:0006351 GO:0006355
510.200.5933.840.120.805d18A GO:0003677 GO:0006351 GO:0006355
520.190.5854.100.130.823gziA GO:0003677 GO:0006351 GO:0006355
530.190.6513.160.120.823geuA GO:0003677 GO:0006351 GO:0006355
540.190.5273.950.090.733zqfA GO:0003677 GO:0006351 GO:0006355 GO:0045892 GO:0046677 GO:0046872
550.180.5573.810.090.763zqgA GO:0003677 GO:0006351 GO:0006355 GO:0045892 GO:0046677 GO:0046872
560.180.5973.940.140.803angC GO:0003677 GO:0006351 GO:0006355
570.170.5353.810.100.734auxA GO:0003677 GO:0006351 GO:0006355 GO:0045892 GO:0046677 GO:0046872
580.160.6533.160.150.822hyjA GO:0003677 GO:0003700 GO:0006351 GO:0006355
590.150.5534.370.130.792rasB GO:0003677 GO:0006351 GO:0006355
600.140.5943.560.140.782jj7B GO:0003677 GO:0006351 GO:0006355 GO:0042802
610.100.5104.040.100.692hxiB GO:0003677 GO:0006351 GO:0006355 GO:0045892
620.070.5973.550.110.782zcxA GO:0003677 GO:0006351 GO:0006355
630.070.6133.750.200.832fbqA GO:0000976 GO:0003677 GO:0003700 GO:0005829 GO:0006351 GO:0006355 GO:0044212 GO:0045893 GO:0050714
640.070.5923.930.150.803dpjA GO:0003677 GO:0006351 GO:0006355
650.070.5634.080.210.782raeA GO:0003677 GO:0006351 GO:0006355


Consensus prediction of GO terms
 
Molecular Function GO:0003700 GO:0000976
GO-Score 0.66 0.44
Biological Processes GO:0045892
GO-Score 0.39
Cellular Component GO:0005829
GO-Score 0.44

(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.