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I-TASSER results for job id Rv2396

[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
10.09 5 3tdcA 0EU Rep, Mult 23,27,28,30,31,32
20.06 3 1g9kA CA Rep, Mult 283,284,285,286,288,306,313
30.04 2 1g9kA CA Rep, Mult 278,279,280,282,290,291,292,295
40.04 2 1g9kA CA Rep, Mult 266,267,268,270,283,284,285,288
50.04 2 4jolC III Rep, Mult 243,247,250
60.02 1 4ca5A FUC Rep, Mult 47,48,148
70.02 1 2xqtB DCW Rep, Mult 55,62
80.02 1 3adcA MG Rep, Mult 26,159
90.02 1 2q6qA CO Rep, Mult 249,253
100.02 1 1hq3A CL Rep, Mult 231,233,234
110.02 1 1o0tA CA Rep, Mult 284,285,286,288,299,301,304
120.02 1 1zaxA III Rep, Mult 97,101,108
130.02 1 2a69F MG Rep, Mult 44,46
140.02 1 2xqtD CVM Rep, Mult 241,244,248
150.02 1 1u94A CA Rep, Mult 38,42,45
160.02 1 3p4gA CA Rep, Mult 293,294,295,297,308,309,310,313
170.02 1 3wmgA DMU Rep, Mult 238,242
180.02 1 2x24A X24 Rep, Mult 109,114,116,117

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
10.0601ej6A0.3347.040.0410.5762.7.7.50NA
20.0602rhqB0.3286.700.0550.5466.1.1.20NA
30.0602cseW0.3066.530.0440.5013.6.4.13NA
40.0603ffzA0.3196.670.0360.5353.4.24.69NA
50.0603btaA0.3077.160.0260.5463.4.24.69NA
60.0602np0A0.3126.840.0420.5233.4.24.69NA
70.0601od2A0.3316.490.0610.5376.3.4.14,6.4.1.2147
80.0602z8yD0.3405.940.0420.5121.2.7.4,1.2.99.2NA
90.0602uv8G0.2986.930.0340.5122.3.1.86NA
100.0601r1jA0.2836.590.0630.4653.4.24.11NA
110.0602vz8A0.3236.880.0280.5622.3.1.85NA
120.0601ygeA0.2287.370.0290.4211.13.11.1229
130.0602je8B0.3176.270.0430.5073.2.1.25NA
140.0602vumB0.3117.080.0460.5512.7.7.616
150.0601bf2A0.3046.790.0900.5103.2.1.68NA
160.0601dmtA0.2866.650.0500.4743.4.24.1191
170.0602jfdA0.2376.960.0460.4042.3.1.8525
180.0603ff6A0.3316.250.0120.5296.4.1.2,6.3.4.1451
190.0602gtqA0.3146.630.0670.5073.4.11.2NA

(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
00.080.5604.940.170.755gaoE GO:0000387 GO:0000398 GO:0000481 GO:0005634 GO:0005681 GO:0006397 GO:0008380 GO:0030529 GO:0045292 GO:0046540
10.060.3686.010.040.574hg6A GO:0000166 GO:0006011 GO:0016020 GO:0016021 GO:0016740 GO:0016757 GO:0016759 GO:0016760 GO:0030244 GO:0035438
20.060.2957.000.020.513zefE GO:0000244 GO:0000350 GO:0000386 GO:0000389 GO:0000398 GO:0003676 GO:0003723 GO:0005634 GO:0005681 GO:0005682 GO:0006397 GO:0008380 GO:0017070 GO:0030529 GO:0030619 GO:0030620 GO:0030623 GO:0046540 GO:0071013 GO:0097157
30.060.2987.050.030.515gapA GO:0000244 GO:0000350 GO:0000386 GO:0000389 GO:0000398 GO:0003676 GO:0003723 GO:0005634 GO:0005681 GO:0005682 GO:0006397 GO:0008380 GO:0017070 GO:0030529 GO:0030619 GO:0030620 GO:0030623 GO:0046540 GO:0071013 GO:0097157
40.060.2435.750.050.371pjaA GO:0005764 GO:0008474 GO:0016787 GO:0016790 GO:0035338 GO:0043202 GO:0043231 GO:0070062 GO:0098599 GO:0098734
50.060.2257.140.050.403c75H GO:0016491 GO:0030058 GO:0030416 GO:0042597 GO:0052876 GO:0055114
60.060.1877.070.040.321yxaA GO:0004867 GO:0005576 GO:0005615 GO:0006953 GO:0010466 GO:0010951 GO:0030414 GO:0034097 GO:0043434 GO:0070062 GO:0072562
70.060.2186.080.030.344kitC GO:0000244 GO:0000375 GO:0000386 GO:0000398 GO:0003676 GO:0003723 GO:0005634 GO:0005654 GO:0005681 GO:0005682 GO:0006397 GO:0008380 GO:0016020 GO:0016607 GO:0017070 GO:0030529 GO:0030532 GO:0030619 GO:0030620 GO:0030623 GO:0044822 GO:0070530 GO:0071013 GO:0071222 GO:0071356 GO:0097157
80.060.2525.700.090.372uvnA GO:0004497 GO:0005506 GO:0005618 GO:0016491 GO:0016705 GO:0020037 GO:0046872 GO:0055114
90.060.2165.680.050.321cydA GO:0004090 GO:0005739 GO:0005759 GO:0006116 GO:0016491 GO:0043621 GO:0051262 GO:0055114
100.060.2176.400.040.355bwkE GO:0005737 GO:0006620 GO:0006810 GO:0016192 GO:0045048 GO:0071818 GO:0072380
110.060.1947.030.060.331pciA GO:0006508 GO:0008233 GO:0008234 GO:0016787
120.060.2406.850.060.395gamA GO:0000244 GO:0000350 GO:0000386 GO:0000389 GO:0000398 GO:0003676 GO:0003723 GO:0005634 GO:0005681 GO:0005682 GO:0006397 GO:0008380 GO:0017070 GO:0030529 GO:0030619 GO:0030620 GO:0030623 GO:0046540 GO:0071013 GO:0097157
130.060.2245.620.060.342hpsA GO:0005509 GO:0046872
140.060.2216.110.070.344ztkA GO:0008658 GO:0016020 GO:0016021 GO:0051301
150.060.1916.480.030.312qe7G GO:0005524 GO:0005886 GO:0006754 GO:0006810 GO:0006811 GO:0015986 GO:0015992 GO:0016020 GO:0042777 GO:0045261 GO:0046933 GO:0046961
160.060.2026.580.070.341r4qL GO:0016787 GO:0017148 GO:0030598
170.060.1906.810.070.333wtcA GO:0016491 GO:0019152 GO:0045150 GO:0055114
180.060.1995.510.040.293nibA GO:0008146


Consensus prediction of GO terms
 
Molecular Function GO:0000386 GO:0030619 GO:0030623 GO:0030620 GO:0017070 GO:0097157 GO:0016760 GO:0035438 GO:0008474
GO-Score 0.12 0.12 0.12 0.12 0.12 0.12 0.06 0.06 0.06
Biological Processes GO:0016071 GO:0000377
GO-Score 0.39 0.39
Cellular Component GO:0097526
GO-Score 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.