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I-TASSER results for job id Rv3723

[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
10.07 3 1jm0A DMS Rep, Mult 186,187,190,214
20.04 2 1qhjA PH1 Rep, Mult 50,51,54,55,58,59,89
30.04 2 3iqeD CA Rep, Mult 188,192
40.02 1 2x2vH DPV Rep, Mult 82,90
50.02 1 1eysL FE Rep, Mult 88,128
60.02 1 1c9uB CA Rep, Mult 119,147,233
70.02 1 5jqhB CLR Rep, Mult 33,51,52
80.02 1 3qf1A PZE Rep, Mult 242,254
90.02 1 3ap2B PO4 Rep, Mult 4,81
100.02 1 2ciwA MAN Rep, Mult 95,98
110.02 1 3dtuC DMU Rep, Mult 210,213,214,217
120.02 1 3l26B MG Rep, Mult 144,145
130.02 1 2jd5A III Rep, Mult 152,154
140.02 1 2wyiA PG0 Rep, Mult 45,118
150.02 1 2wse3 CLA Rep, Mult 70,139
160.02 1 3d1lA MPR Rep, Mult 32,58
170.02 1 3dk4A GSH Rep, Mult 57,60,61
180.02 1 1m56A CA Rep, Mult 189,194,195,196
190.02 1 4fnnA STE Rep, Mult 56,59

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
10.0601m56A0.5065.470.0620.7991.9.3.1NA
20.0601mhyD0.3926.360.0590.7091.14.13.25209
30.0602z1qB0.4045.290.0580.5951.3.99.3NA
40.0601fziA0.3966.370.0510.7051.14.13.25209
50.0601lrwA0.3975.790.0420.6651.1.99.8NA
60.0601fgjA0.4355.590.0430.6891.7.3.4NA
70.0603kizB0.4215.800.0550.6976.3.3.1NA
80.0602z8yD0.3826.410.0310.7011.2.7.4,1.2.99.2184
90.0601is2A0.4305.160.0870.6261.3.3.6NA
100.0601lrwC0.3975.660.0590.6531.1.99.8NA
110.0602f6dA0.4125.150.0420.6343.2.1.3NA
120.0602hnhA0.4355.190.0400.6812.7.7.7NA
130.0602d0vA0.3975.740.0530.6571.1.99.8NA
140.0601mhsA0.4635.940.0650.7723.6.3.6NA
150.0601qleA0.5035.490.0550.7951.9.3.1NA
160.0601mo7A0.2775.530.0470.4373.6.3.9239
170.0603cf4A0.4325.900.0630.7281.2.99.2NA
180.0603djlA0.3995.530.0590.5981.3.99.-NA
190.0601eulA0.4325.840.0810.6973.6.3.8NA

(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
00.230.5065.470.060.801m56A GO:0004129 GO:0005506 GO:0005507 GO:0005886 GO:0006119 GO:0006810 GO:0006811 GO:0009055 GO:0009060 GO:0015992 GO:0016020 GO:0016021 GO:0016491 GO:0020037 GO:0022900 GO:0046872 GO:0055114 GO:0070469 GO:1902600
10.140.4755.630.060.763o0rB GO:0004129 GO:0005506 GO:0005886 GO:0009055 GO:0009060 GO:0016020 GO:0016021 GO:0016491 GO:0016966 GO:0019333 GO:0020037 GO:0046872 GO:0055114 GO:0070469 GO:1902600
20.070.4315.110.060.641occA GO:0004129 GO:0005506 GO:0005739 GO:0005743 GO:0006119 GO:0009055 GO:0009060 GO:0016020 GO:0016021 GO:0016491 GO:0020037 GO:0045277 GO:0046872 GO:0055114 GO:0070469 GO:1902600
30.070.4975.440.070.791fftA GO:0004129 GO:0005506 GO:0005507 GO:0005886 GO:0005887 GO:0006811 GO:0009055 GO:0009060 GO:0009319 GO:0009486 GO:0015078 GO:0015453 GO:0015990 GO:0015992 GO:0016020 GO:0016021 GO:0016491 GO:0016682 GO:0019646 GO:0020037 GO:0046872 GO:0048039 GO:0055114 GO:0070469
40.070.4805.520.070.764xydA GO:0004129 GO:0005506 GO:0009055 GO:0009060 GO:0016020 GO:0016021 GO:0016491 GO:0016966 GO:0020037 GO:0055114 GO:0070469 GO:1902600
50.070.4915.580.040.762yevA GO:0004129 GO:0005506 GO:0005507 GO:0005886 GO:0006119 GO:0006810 GO:0006811 GO:0009055 GO:0009060 GO:0015002 GO:0015992 GO:0016020 GO:0016021 GO:0016491 GO:0020037 GO:0022900 GO:0022904 GO:0046872 GO:0055114 GO:0070469 GO:1902600
60.070.4875.650.040.793ayfA GO:0004129 GO:0005506 GO:0009055 GO:0009060 GO:0016020 GO:0016021 GO:0020037 GO:0046872 GO:0055114 GO:1902600
70.060.5105.240.030.785djqA GO:0004129 GO:0005506 GO:0005507 GO:0005886 GO:0005887 GO:0006119 GO:0009055 GO:0009060 GO:0015078 GO:0015990 GO:0015992 GO:0016020 GO:0016021 GO:0016491 GO:0016705 GO:0019411 GO:0019646 GO:0019825 GO:0020037 GO:0045154 GO:0045278 GO:0046872 GO:0055114 GO:0070069 GO:0070469 GO:0070470 GO:1902600
80.060.4495.720.060.763eh3A GO:0004129 GO:0005506 GO:0005886 GO:0006119 GO:0006811 GO:0009055 GO:0009060 GO:0015992 GO:0016020 GO:0016021 GO:0016491 GO:0020037 GO:0046872 GO:0055114 GO:0070469 GO:1902600
90.060.5035.490.060.801qleA GO:0004129 GO:0005506 GO:0005507 GO:0005886 GO:0006119 GO:0006810 GO:0006811 GO:0009055 GO:0009060 GO:0015992 GO:0016020 GO:0016021 GO:0016491 GO:0020037 GO:0022900 GO:0046872 GO:0055114 GO:0070469 GO:1902600
100.060.3855.720.050.613gqbA GO:0000166 GO:0005524 GO:0006754 GO:0006810 GO:0006811 GO:0015991 GO:0015992 GO:0016787 GO:0016820 GO:0033178 GO:0042777 GO:0046034 GO:0046933
110.060.2885.930.050.493ollA GO:0000122 GO:0001046 GO:0001541 GO:0001662 GO:0003677 GO:0003700 GO:0003707 GO:0003713 GO:0004879 GO:0005496 GO:0005576 GO:0005634 GO:0005654 GO:0005737 GO:0005739 GO:0005886 GO:0005929 GO:0006351 GO:0006355 GO:0006367 GO:0007165 GO:0007267 GO:0007611 GO:0008144 GO:0008270 GO:0008289 GO:0008584 GO:0008585 GO:0009414 GO:0009725 GO:0014070 GO:0014823 GO:0017085 GO:0019899 GO:0021549 GO:0021764 GO:0021854 GO:0030284 GO:0030308 GO:0030518 GO:0030520 GO:0030850 GO:0031667 GO:0032355 GO:0032993 GO:0033574 GO:0033595 GO:0034056 GO:0035690 GO:0038052 GO:0042493 GO:0042562 GO:0042975 GO:0043005 GO:0043025 GO:0043065 GO:0043204 GO:0043401 GO:0043523 GO:0043565 GO:0043627 GO:0044752 GO:0044849 GO:0045471 GO:0045742 GO:0045893 GO:0045909 GO:0045944 GO:0046872 GO:0048019 GO:0048471 GO:0048521 GO:0048662 GO:0050680 GO:0051091 GO:0060009 GO:0060011 GO:0060548 GO:0070374 GO:0071259 GO:0071392 GO:0071407 GO:0071548 GO:1900116 GO:1901215 GO:1902074 GO:1903924 GO:1903925 GO:1990239 GO:2000252 GO:2000378
120.060.2806.710.040.544gb7A GO:0016054 GO:0016787 GO:0019875
130.060.2876.520.040.532p5oB GO:0000166 GO:0003676 GO:0003677 GO:0003887 GO:0004518 GO:0004527 GO:0006260 GO:0008408 GO:0016740 GO:0016779 GO:0016787 GO:0039693 GO:0071897 GO:0090305
140.060.2364.380.050.334em8A GO:0004751 GO:0005975 GO:0006098 GO:0016853
150.060.2663.470.110.334iwbA GO:0044780
160.060.2645.530.040.415ekqD GO:0009279 GO:0016020 GO:0043165 GO:0051205 GO:1990063
170.060.2635.480.050.423gdeA GO:0000166 GO:0003677 GO:0003909 GO:0003910 GO:0005524 GO:0006260 GO:0006281 GO:0006310 GO:0006974 GO:0007049 GO:0016874 GO:0046872 GO:0051103 GO:0051301 GO:0071897
180.060.2145.590.020.342wgbB GO:0003677 GO:0006351 GO:0006355


Consensus prediction of GO terms
 
Molecular Function GO:0004129 GO:0020037 GO:0005506 GO:0016662
GO-Score 0.46 0.46 0.46 0.40
Biological Processes GO:0016310 GO:0046034 GO:0009060 GO:1902600
GO-Score 0.57 0.57 0.46 0.43
Cellular Component GO:0070469 GO:0016021 GO:0005886
GO-Score 0.46 0.46 0.39

(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.