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I-TASSER results for job id Rv2823c

[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
10.12 7 3ur3C CA Rep, Mult 555,627,628
20.10 6 4h54B MG Rep, Mult 555,556,557,627,687
30.08 5 4h4kC ATP Rep, Mult 273,274,277,293,296,297,322,324,623,628
40.07 4 1ea0A F3S Rep, Mult 643,644,645,646,648,659
50.03 2 1n38A CH1 Rep, Mult 536,537,549,550,551,552
60.02 1 3w2wA ATP Rep, Mult 325,555,556,557,558,559,560,563,581,588,687,692
70.02 1 1ofdB F3S Rep, Mult 307,313,314,315,316,319,329
80.02 1 1llwA F3S Rep, Mult 552,660,661,662,663,683
90.02 1 1n1hA MN Rep, Mult 269,270,271,403
100.02 1 1lm1A F3S Rep, Mult 631,632,633,634,635,636,663,664
110.02 1 3ungC ZN Rep, Mult 432,435,450,453

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
10.0603b9jJ0.1707.260.0320.2481.17.1.4,1.17.3.2264
20.0603iayA0.3118.640.0400.4992.7.7.7NA
30.0603ecqB0.3138.910.0390.5143.2.1.97NA
40.0602gbcA0.2948.410.0380.4663.4.14.5,3.4.15.5636,637
50.0602qtcB0.3007.940.0480.4561.2.4.1104
60.0602fhbA0.3358.290.0580.5143.2.1.41NA
70.0601z0hB0.1877.420.0220.2743.4.24.69NA
80.0601l8aA0.2958.420.0300.4641.2.4.1NA
90.0602g3mF0.3038.020.0500.4653.2.1.20NA
100.0602zxqA0.3358.490.0490.5283.2.1.97NA
110.0601orvA0.2868.760.0390.4723.4.14.5NA
120.0603b9jI0.1005.640.0780.1271.17.1.4,1.17.3.2322,326
130.0602hpiA0.2998.290.0560.4612.7.7.7581,651
140.0603hkzJ0.2978.750.0470.4832.7.7.6583
150.0601ea0A0.3358.450.0450.5341.4.1.13NA
160.0602ckjA0.2908.900.0340.4781.17.1.4,1.17.3.2NA
170.0602vuaA0.1817.090.0710.2583.4.24.69460
180.0601n1hA0.3378.830.0300.5492.7.7.48436
190.0602g25A0.3157.950.0480.4771.2.4.1NA

(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
00.180.4353.730.180.484dozA GO:0000166 GO:0003723 GO:0005737 GO:0046872 GO:0051607
10.130.4134.810.150.483x1lA GO:0000166 GO:0003723 GO:0005737 GO:0046872 GO:0051607
20.120.4524.160.170.513w2wA GO:0000166 GO:0003723 GO:0005737 GO:0046872 GO:0051607
30.070.6015.080.130.714w8yA GO:0000166 GO:0003723 GO:0005737 GO:0046872 GO:0051607
40.060.2137.080.050.303wfoB GO:0000166 GO:0003723 GO:0005524 GO:0006396 GO:0016740 GO:0016779
50.060.1927.320.030.271e3dB GO:0008901 GO:0016151 GO:0016491 GO:0046872 GO:0055114
60.060.2017.190.060.294xeaA GO:0003824 GO:0046872
70.060.1466.930.040.202ol2A GO:0001972 GO:0002020 GO:0002080 GO:0004867 GO:0005539 GO:0005576 GO:0005615 GO:0006810 GO:0006869 GO:0007283 GO:0007338 GO:0007342 GO:0007596 GO:0008201 GO:0009897 GO:0010466 GO:0010951 GO:0016020 GO:0030414 GO:0031091 GO:0031094 GO:0031210 GO:0032190 GO:0036024 GO:0036025 GO:0036026 GO:0036027 GO:0036028 GO:0036029 GO:0036030 GO:0043234 GO:0045861 GO:0051346 GO:0070062 GO:0097181 GO:0097182 GO:0097183
80.060.1597.120.040.233eu7A GO:0000724 GO:0000731 GO:0000732 GO:0001701 GO:0001756 GO:0001833 GO:0003677 GO:0005634 GO:0005654 GO:0006281 GO:0006310 GO:0006974 GO:0007498 GO:0009887 GO:0031052 GO:0035264 GO:0036342 GO:0043066 GO:0048568
90.060.1416.300.040.192dplA GO:0000166 GO:0003922 GO:0005524 GO:0006164 GO:0006177 GO:0016462 GO:0016874
100.060.1676.940.030.233izq0 GO:0004518 GO:0004519 GO:0004521 GO:0005737 GO:0006412 GO:0006417 GO:0007049 GO:0007067 GO:0016787 GO:0032790 GO:0043022 GO:0045727 GO:0046872 GO:0051301 GO:0051321 GO:0070481 GO:0070651 GO:0070966 GO:0071025 GO:0090305 GO:0090502 GO:1990533
110.060.1506.380.030.203rbyA GO:0005634 GO:0005737 GO:0005789 GO:0006613
120.060.1477.130.070.211yyaA GO:0003824 GO:0004807 GO:0005737 GO:0006094 GO:0006096 GO:0006098 GO:0008152 GO:0016853
130.060.1145.830.030.151uj3B
140.060.1336.270.040.183no3A GO:0006629 GO:0008081 GO:0008889 GO:0046872
150.060.1185.180.010.142ojzH
160.060.1146.090.040.152q3sA GO:0003676 GO:0005634 GO:0005737 GO:0005773 GO:0005774 GO:0006139 GO:0008408 GO:0090305
170.060.0995.620.060.133etiA GO:0000166 GO:0001172 GO:0003723 GO:0003968 GO:0004197 GO:0004386 GO:0004518 GO:0004519 GO:0004527 GO:0005524 GO:0006351 GO:0006508 GO:0008168 GO:0008233 GO:0008234 GO:0008242 GO:0008270 GO:0016020 GO:0016021 GO:0016032 GO:0016740 GO:0016779 GO:0016787 GO:0016896 GO:0019079 GO:0019082 GO:0030430 GO:0030683 GO:0032259 GO:0033644 GO:0036459 GO:0039503 GO:0039520 GO:0039548 GO:0039648 GO:0044172 GO:0044220 GO:0046872 GO:0090305 GO:0090503
180.060.1284.650.080.151i1gA GO:0003677 GO:0003700 GO:0005622 GO:0006351 GO:0006355 GO:0043565


Consensus prediction of GO terms
 
Molecular Function GO:0003723 GO:0000166 GO:0046872
GO-Score 0.45 0.45 0.41
Biological Processes GO:0051607
GO-Score 0.41
Cellular Component GO:0005737
GO-Score 0.41

(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.