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I-TASSER results for job id Rv3621c

[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
10.06 3 4my1B P68 Rep, Mult 154,155
20.05 2 2g381 III Rep, Mult 15,16,18,19,21,24,25,28,31,32,34,35,38,39,41,42,45,46,49,53,58,66,73,76,84,87,91,98,155,156,159,163,165,166,168
30.04 2 2q67A CA Rep, Mult 105,106
40.04 2 2fmm9 III Rep, Mult 97,101,102,105,106,107,108,112,113,116,119,120,121
50.04 2 1y66B DIO Rep, Mult 130,133,134
60.04 2 4zzbA XE Rep, Mult 111,141,144,145
70.04 2 1l6lH BOG Rep, Mult 140,141,144
80.02 1 1cxpA UUU Rep, Mult 76,77
90.02 1 2vs0B ZN Rep, Mult 37,85
100.02 1 1l0l7 III Rep, Mult 41,42,43,44,45,46,49,50,51,67,68,69,180,181,182
110.02 1 1vd5A GLY Rep, Mult 118,134
120.02 1 3cv1A CA Rep, Mult 83,86
130.02 1 2hgu5 III Rep, Mult 112,115,116,119,122,123
140.02 1 2jstB HLT Rep, Mult 32,35,70
150.02 1 1dxoA DQN Rep, Mult 58,88
160.02 1 3arcB CLA Rep, Mult 25,94,97,98
170.02 1 2hgu1 III Rep, Mult 34,35,38,39,42,46
180.02 1 3c9iC XE Rep, Mult 111,114

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
10.0601lf6A0.3496.870.0640.5763.2.1.3NA
20.0603ebgA0.3957.130.0370.6713.4.11.-NA
30.0602hc8A0.1075.020.0360.1453.6.3.-48,79
40.0601z0hB0.2477.260.0390.4193.4.24.69118,143
50.0602j5wA0.3557.120.0430.6011.16.3.1NA
60.0603ff6A0.3376.870.0330.5576.4.1.2,6.3.4.14NA
70.0602pflA0.3387.330.0470.5792.3.1.54NA
80.0603gzkA0.3436.750.0340.5593.2.1.4NA
90.0602np0A0.3796.810.0410.6033.4.24.69NA
100.0602vz9B0.3417.370.0570.5912.3.1.85102,103
110.0603lxuX0.3476.940.0400.5643.4.14.10NA
120.0602vz8A0.3437.250.0280.5812.3.1.85NA
130.0602r72A0.3437.310.0190.5932.7.7.4874
140.0603a1cB0.1926.760.0360.3123.6.3.-156
150.0602dqmA0.3837.030.0410.6443.4.11.2NA
160.0602jfdA0.2517.170.0720.4262.3.1.85NA
170.0603b8cB0.3477.450.0490.6103.6.3.684
180.0601q8iA0.3297.110.0290.5542.7.7.7NA
190.0603ffzA0.3896.750.0350.6173.4.24.69NA

(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
00.210.3991.900.350.424kxrB GO:0005576 GO:0009405 GO:0009986
10.060.4077.120.040.695furI GO:0000086 GO:0001075 GO:0001129 GO:0003682 GO:0005634 GO:0005654 GO:0005669 GO:0006351 GO:0006355 GO:0006366 GO:0006367 GO:0006368 GO:0006508 GO:0008237 GO:0008270 GO:0014070 GO:0033276 GO:0043565 GO:0044212 GO:0045944 GO:0051123 GO:1901796
20.060.3606.890.040.595c97A GO:0000209 GO:0002480 GO:0004177 GO:0005576 GO:0005622 GO:0005765 GO:0005829 GO:0005886 GO:0005887 GO:0006508 GO:0007165 GO:0007267 GO:0007565 GO:0008217 GO:0008233 GO:0008237 GO:0008270 GO:0016020 GO:0016021 GO:0016787 GO:0030163 GO:0030659 GO:0031905 GO:0042277 GO:0043171 GO:0046872 GO:0048471 GO:0060395 GO:0061024 GO:0070006
30.060.3957.130.040.673ebgA GO:0004177 GO:0005737 GO:0005829 GO:0006508 GO:0008233 GO:0008237 GO:0008270 GO:0016787 GO:0046872
40.060.3597.060.040.595hb4B GO:0005634 GO:0005643 GO:0006810 GO:0015031 GO:0051028
50.060.2996.660.050.485ab0C GO:0002250 GO:0002376 GO:0002474 GO:0004175 GO:0004177 GO:0005783 GO:0005788 GO:0005789 GO:0005886 GO:0006508 GO:0008217 GO:0008233 GO:0008237 GO:0008270 GO:0016020 GO:0016021 GO:0016787 GO:0019885 GO:0042277 GO:0043171 GO:0046872 GO:0070006
60.060.3746.610.060.605ijnD GO:0000059 GO:0005634 GO:0005635 GO:0005643 GO:0005654 GO:0005737 GO:0006406 GO:0006409 GO:0006810 GO:0006913 GO:0007077 GO:0010827 GO:0015031 GO:0016020 GO:0016032 GO:0016925 GO:0017056 GO:0019083 GO:0031047 GO:0031965 GO:0034399 GO:0044611 GO:0051028 GO:0051292 GO:0075733 GO:1900034
70.060.3006.560.050.475ab0A GO:0002250 GO:0002376 GO:0002474 GO:0004175 GO:0004177 GO:0005783 GO:0005788 GO:0005789 GO:0005886 GO:0006508 GO:0008217 GO:0008233 GO:0008237 GO:0008270 GO:0016020 GO:0016021 GO:0016787 GO:0019885 GO:0042277 GO:0043171 GO:0046872 GO:0070006
80.060.3316.890.060.554wz9B GO:0005737 GO:0005886 GO:0006508 GO:0008237 GO:0008270 GO:0042277 GO:0043171 GO:0070006
90.060.4026.330.070.624knhA GO:0005634 GO:0005643 GO:0006810 GO:0015031 GO:0051028
100.060.3607.590.040.655dllA GO:0004177 GO:0006508 GO:0008237 GO:0008270 GO:0016787
110.060.3796.670.060.604ifqA GO:0000059 GO:0005634 GO:0005643 GO:0006810 GO:0006999 GO:0015031 GO:0017056 GO:0044611 GO:0046822 GO:0051028
120.060.3786.640.040.604knhB GO:0005634 GO:0005643 GO:0006810 GO:0015031 GO:0051028
130.060.3416.260.050.523q7jA GO:0004177 GO:0005737 GO:0006508 GO:0008233 GO:0008237 GO:0008270 GO:0016787 GO:0046872
140.060.3506.520.050.554kx7A GO:0001525 GO:0002003 GO:0002005 GO:0003081 GO:0004177 GO:0005765 GO:0005886 GO:0005887 GO:0005903 GO:0006508 GO:0007267 GO:0008233 GO:0008237 GO:0008270 GO:0008283 GO:0009897 GO:0016020 GO:0016021 GO:0016324 GO:0016477 GO:0016787 GO:0031410 GO:0032835 GO:0042277 GO:0043171 GO:0045177 GO:0046872 GO:0070006 GO:0070062
150.060.3496.570.040.554fyrA GO:0001525 GO:0001618 GO:0004177 GO:0004872 GO:0005615 GO:0005737 GO:0005765 GO:0005793 GO:0005829 GO:0005886 GO:0005887 GO:0006508 GO:0006725 GO:0007275 GO:0008233 GO:0008237 GO:0008270 GO:0009897 GO:0012506 GO:0016020 GO:0016021 GO:0016032 GO:0016787 GO:0030154 GO:0031983 GO:0035814 GO:0042277 GO:0043171 GO:0046718 GO:0046872 GO:0070006 GO:0070062
160.060.3376.570.040.532yd0A GO:0001525 GO:0002250 GO:0002376 GO:0002474 GO:0004175 GO:0004177 GO:0005138 GO:0005151 GO:0005164 GO:0005576 GO:0005615 GO:0005737 GO:0005783 GO:0005788 GO:0005789 GO:0005829 GO:0005886 GO:0006508 GO:0006509 GO:0008217 GO:0008233 GO:0008235 GO:0008237 GO:0008270 GO:0009617 GO:0016020 GO:0016021 GO:0016787 GO:0019885 GO:0042277 GO:0043171 GO:0043231 GO:0045088 GO:0045444 GO:0045766 GO:0046872 GO:0070006 GO:0070062
170.060.3756.850.040.624qpeA GO:0004177 GO:0006508 GO:0008237 GO:0008270 GO:0016787 GO:0046872
180.060.3607.270.070.624fkeA GO:0001525 GO:0001618 GO:0004177 GO:0005737 GO:0005886 GO:0006508 GO:0007275 GO:0008233 GO:0008237 GO:0008270 GO:0016020 GO:0016021 GO:0016032 GO:0016787 GO:0030154 GO:0042277 GO:0043171 GO:0046718 GO:0046872 GO:0070006


Consensus prediction of GO terms
 
Molecular Function GO:0070011 GO:0046914
GO-Score 0.36 0.36
Biological Processes GO:0051704 GO:0019538
GO-Score 0.42 0.36
Cellular Component GO:0044464
GO-Score 0.35

(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.