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I-TASSER results for job id Rv3179

[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
10.26 21 2dhrB ADP Rep, Mult 10,11,35,36,37,38,39,40,41,152,182
20.12 10 1sxjB MG Rep, Mult 40,84,85
30.09 7 3glfC BEF Rep, Mult 35,36,39,40,85,179
40.01 1 3shfA GBL Rep, Mult 228,229,260,264
50.01 1 3sfzA GBL Rep, Mult 231,232,242,245,326

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
10.0601s46A0.3666.930.0730.5992.4.1.4136
20.0602w00B0.3726.020.0590.5383.1.21.341
30.0601vpeA0.3676.040.0570.5452.7.2.3NA
40.0603gpbA0.3737.190.0500.6272.4.1.1285
50.0602qllA0.3437.110.0450.5732.4.1.1NA
60.0601oidA0.3646.570.0590.5733.6.1.45,3.1.3.5351
70.0601njgA0.3843.390.1250.4482.7.7.738,85,116
80.0602b3xA0.3177.140.0300.5174.2.1.3NA
90.0601jqnA0.3626.810.0560.5764.1.1.31NA
100.0603glfG0.4614.800.0940.5922.7.7.7NA
110.0601oyyA0.3975.950.0980.5833.6.4.1234,39,42,85
120.0605acnA0.3717.120.0490.6154.2.1.3NA
130.0601ixsB0.4225.070.1300.5553.6.4.12116
140.0601xxiA0.3975.600.1000.5592.7.7.7149,180
150.0601ygpA0.3727.000.0450.6222.4.1.1269
160.0603gdeA0.3787.160.0520.6346.5.1.1NA
170.0601fa9A0.3737.140.0390.6322.4.1.1285
180.0602c4mC0.3716.980.0370.6222.4.1.1NA
190.0601llwA0.4006.920.0550.6551.4.7.1NA

(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
00.120.5694.160.090.704v4lA GO:0002921 GO:0005524 GO:0006915 GO:0006919 GO:0007291 GO:0007423 GO:0008635 GO:0008656 GO:0010332 GO:0012501 GO:0021556 GO:0033353 GO:0034352 GO:0035006 GO:0035070 GO:0035071 GO:0042594 GO:0043065 GO:0043293 GO:0043531 GO:0046668 GO:0046672 GO:0048813 GO:0050700 GO:0051260 GO:0051291 GO:0070050 GO:0070328 GO:0097190 GO:0097199 GO:1901053
10.070.6281.860.150.662qenA GO:0000166 GO:0005524
20.070.6052.300.140.652fnaA GO:0000166 GO:0005524
30.070.5464.400.080.694m9sB GO:0000166 GO:0005524 GO:0005634 GO:0005739 GO:0005829 GO:0006915 GO:0008361 GO:0008635 GO:0008656 GO:0009792 GO:0010954 GO:0016020 GO:0016505 GO:0030155 GO:0042981 GO:0043065 GO:0043066 GO:0043281 GO:0043531 GO:0048471 GO:0048598 GO:0051432 GO:0051434 GO:0061133 GO:1902742 GO:2001056
40.070.5324.970.070.713j2tA GO:0000166 GO:0001666 GO:0001843 GO:0005524 GO:0005634 GO:0005737 GO:0005829 GO:0006915 GO:0006919 GO:0007275 GO:0007399 GO:0007420 GO:0007568 GO:0007584 GO:0008635 GO:0008656 GO:0010659 GO:0030154 GO:0030900 GO:0031072 GO:0034349 GO:0042802 GO:0042981 GO:0043065 GO:0043293 GO:0043531 GO:0051260 GO:0051402 GO:0070059 GO:0070062 GO:0071560 GO:0072432 GO:0097190 GO:0097193 GO:1902510 GO:2001235
50.070.4734.780.100.622qbyA GO:0000166 GO:0003677 GO:0005524 GO:0006260
60.060.3755.550.030.533sfzA GO:0000166 GO:0001666 GO:0001843 GO:0005524 GO:0005634 GO:0005737 GO:0005829 GO:0006915 GO:0006919 GO:0007275 GO:0007420 GO:0007568 GO:0007584 GO:0008635 GO:0008656 GO:0010659 GO:0030154 GO:0030900 GO:0031072 GO:0034349 GO:0042802 GO:0042981 GO:0043293 GO:0043531 GO:0051260 GO:0051402 GO:0070059 GO:0070062 GO:0071560 GO:0097190 GO:1902510 GO:2001235
70.060.3136.410.050.494ixmA GO:0000166 GO:0003924 GO:0005525 GO:0005829 GO:0006974 GO:0042802 GO:0046914
80.060.3824.640.070.481z6tB GO:0000166 GO:0001666 GO:0001843 GO:0005524 GO:0005634 GO:0005737 GO:0005829 GO:0006915 GO:0006919 GO:0007275 GO:0007399 GO:0007420 GO:0007568 GO:0007584 GO:0008635 GO:0008656 GO:0010659 GO:0030154 GO:0030900 GO:0031072 GO:0034349 GO:0042802 GO:0042981 GO:0043065 GO:0043293 GO:0043531 GO:0051260 GO:0051402 GO:0070059 GO:0070062 GO:0071560 GO:0072432 GO:0097190 GO:0097193 GO:1902510 GO:2001235
90.060.3005.790.070.413gd7A GO:0000166 GO:0005215 GO:0005224 GO:0005254 GO:0005260 GO:0005524 GO:0005737 GO:0005765 GO:0005768 GO:0005769 GO:0005829 GO:0005886 GO:0006695 GO:0006810 GO:0006811 GO:0006821 GO:0006904 GO:0007585 GO:0008643 GO:0009986 GO:0015106 GO:0015108 GO:0015423 GO:0015609 GO:0015701 GO:0015768 GO:0016020 GO:0016021 GO:0016323 GO:0016324 GO:0016787 GO:0016820 GO:0016887 GO:0017081 GO:0019869 GO:0019899 GO:0030165 GO:0030301 GO:0030660 GO:0031205 GO:0031234 GO:0031901 GO:0033613 GO:0034707 GO:0035774 GO:0042626 GO:0042956 GO:0043190 GO:0043225 GO:0043234 GO:0045921 GO:0048240 GO:0051454 GO:0055037 GO:0055085 GO:0060081 GO:0070062 GO:0071320 GO:1902161 GO:1902476 GO:1902943 GO:1990060
100.060.3566.830.070.562esdA GO:0008152 GO:0008886 GO:0016491 GO:0016620 GO:0047100 GO:0055114
110.060.2526.670.050.394p4uA GO:0000166 GO:0002376 GO:0003924 GO:0005525 GO:0005634 GO:0005737 GO:0005783 GO:0005789 GO:0005829 GO:0006915 GO:0006952 GO:0007165 GO:0009615 GO:0016020 GO:0031965 GO:0034340 GO:0045071 GO:0045087 GO:0048471 GO:0051607 GO:0060337
120.060.2666.450.060.424arzB GO:0000166 GO:0000329 GO:0000790 GO:0003924 GO:0005525 GO:0005634 GO:0005737 GO:0005764 GO:0005773 GO:0005774 GO:0006810 GO:0006914 GO:0009267 GO:0010507 GO:0015031 GO:0016020 GO:0016237 GO:0031902 GO:0034448 GO:0043547 GO:0045944 GO:0071230 GO:1903778 GO:1904263 GO:1990131
130.060.2287.270.020.394k50A GO:0000166 GO:0001172 GO:0003723 GO:0003724 GO:0003968 GO:0004197 GO:0004386 GO:0005198 GO:0005216 GO:0005524 GO:0006260 GO:0006351 GO:0006508 GO:0006810 GO:0006811 GO:0008233 GO:0008234 GO:0016020 GO:0016032 GO:0016740 GO:0016779 GO:0016787 GO:0017111 GO:0018144 GO:0019012 GO:0019028 GO:0019062 GO:0030430 GO:0030683 GO:0033644 GO:0034220 GO:0039503 GO:0039520 GO:0039522 GO:0039540 GO:0039544 GO:0039611 GO:0039618 GO:0039657 GO:0039690 GO:0039694 GO:0039707 GO:0044161 GO:0044162 GO:0044385 GO:0044694 GO:0046718 GO:0051259 GO:0075509
140.060.2377.560.030.413kq4B GO:0001894 GO:0004872 GO:0005215 GO:0005509 GO:0005737 GO:0005764 GO:0005765 GO:0005768 GO:0005783 GO:0005794 GO:0005829 GO:0005886 GO:0005903 GO:0005905 GO:0006629 GO:0006810 GO:0006897 GO:0006898 GO:0008202 GO:0008203 GO:0009235 GO:0010008 GO:0015031 GO:0015889 GO:0016020 GO:0016324 GO:0030139 GO:0031232 GO:0031419 GO:0031526 GO:0042157 GO:0042359 GO:0042803 GO:0042953 GO:0043202 GO:0045177 GO:0046872 GO:0070062
150.060.2536.120.030.384ofxA GO:0004122 GO:0004124 GO:0005737 GO:0006535 GO:0016829 GO:0030170
160.060.2256.940.030.373nvtA GO:0003824 GO:0009058 GO:0009073 GO:0016740 GO:0016832 GO:0046417 GO:0046872
170.060.2556.570.050.394jyzA GO:0000166 GO:0003723 GO:0004812 GO:0004819 GO:0005524 GO:0005737 GO:0005829 GO:0006412 GO:0006418 GO:0006424 GO:0006425 GO:0016874 GO:0016876 GO:0043039
180.060.2285.300.040.322xvnC GO:0000272 GO:0004553 GO:0004568 GO:0005576 GO:0005618 GO:0005886 GO:0005975 GO:0006032 GO:0008061 GO:0008152 GO:0016020 GO:0016787 GO:0016798 GO:0031225


Consensus prediction of GO terms
 
Molecular Function GO:0016505 GO:0043028 GO:0005524
GO-Score 0.47 0.47 0.33
Biological Processes GO:0006919 GO:0007165 GO:0051259
GO-Score 0.47 0.36 0.36
Cellular Component GO:0044445 GO:0043234
GO-Score 0.36 0.36

(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.