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I-TASSER results for job id Rv2113

[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 5hwxA NA Rep, Mult 89,90,93,94,253,283
20.04 2 5hxcA NA Rep, Mult 97,112,114,246,249,250
30.04 2 4ev6E MG Rep, Mult 146,280
40.04 2 3lw53 CLA Rep, Mult 263,267,270
50.02 1 2c6nB NDG Rep, Mult 150,153,154,157,308
60.02 1 1bjyA CTC Rep, Mult 332,336
70.02 1 2zs1B MG Rep, Mult 329,330
80.02 1 2q67A CA Rep, Mult 225,229
90.02 1 3s4gA NUC Rep, Mult 375,379
100.02 1 2xydB UUU Rep, Mult 309,349,352
110.02 1 2oigD 523 Rep, Mult 282,310
120.02 1 3t79A QNA Rep, Mult 197,198,208,209,213
130.02 1 1aqlA TCH Rep, Mult 336,338,353
140.02 1 2fkwA RG1 Rep, Mult 292,293,297,310
150.02 1 2wse1 CLA Rep, Mult 277,298
160.02 1 2yvyA MG Rep, Mult 353,389
170.02 1 3m0wH P77 Rep, Mult 189,190
180.02 1 1fbmD RTL Rep, Mult 214,221
190.02 1 4rt4D III Rep, Mult 147,148
200.02 1 3u32L DCW Rep, Mult 142,180,184,187

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
10.0602f43B0.3486.520.0530.5473.6.3.14NA
20.0602qe7D0.3236.730.0510.5143.6.1.34NA
30.0603ig5A0.3506.860.0480.5746.3.2.2NA
40.0601gz7A0.3606.570.0370.5673.1.1.3NA
50.0603c8yA0.3477.000.0540.5741.12.7.2NA
60.0601ti6A0.3557.310.0400.6221.97.1.2116,248
70.0602c6fA0.3887.000.0500.6373.4.15.1NA
80.0601mx9D0.3476.690.0580.5493.1.1.1NA
90.0601c4aA0.3306.910.0550.5541.12.7.2NA
100.0601j38A0.3756.720.0600.6053.4.15.1NA
110.0601cleA0.3596.970.0400.5873.1.1.3NA
120.0601j36A0.3747.070.0650.6223.4.15.1NA
130.0601ii2A0.3656.910.0790.6054.1.1.49NA
140.0601thgA0.3606.720.0400.5743.1.1.3NA
150.0601qleC0.3525.110.0860.4791.9.3.1NA
160.0601skyE0.3176.320.0560.4843.6.3.14,3.6.1.34NA
170.0601mc1B0.3597.010.0780.6056.3.3.4NA
180.0603hhsA0.3556.460.0550.5621.14.18.1NA
190.0601hdhA0.3676.890.0590.6003.1.6.1374

(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
00.200.8701.490.140.904kppA GO:0016020 GO:0016021 GO:0046872 GO:0055085
10.080.6683.870.070.814k1cA GO:0000324 GO:0000329 GO:0005773 GO:0005774 GO:0006810 GO:0006811 GO:0006812 GO:0006816 GO:0006828 GO:0006874 GO:0008324 GO:0015085 GO:0015369 GO:0015386 GO:0016020 GO:0016021 GO:0046872 GO:0055085 GO:0070588 GO:0071805 GO:0098655
20.080.6253.680.080.754kjrA GO:0005886 GO:0005887 GO:0006810 GO:0006811 GO:0006812 GO:0006816 GO:0008324 GO:0015297 GO:0015369 GO:0016020 GO:0016021 GO:0055085 GO:0070588
30.070.5553.790.080.685hwyA GO:0005262 GO:0005509 GO:0005886 GO:0005887 GO:0006874 GO:0008273 GO:0016020 GO:0016021 GO:0030955 GO:0031402 GO:0035725 GO:0055085 GO:0070588
40.060.4076.660.030.662xvgA GO:0003824 GO:0004553 GO:0005975 GO:0008152 GO:0016787 GO:0016798 GO:0030246
50.060.4006.700.050.644amwA GO:0003824 GO:0004553 GO:0005975 GO:0008152 GO:0016787 GO:0016798 GO:0016829 GO:0030246 GO:0047457
60.060.3556.380.050.562f2hA GO:0003824 GO:0004553 GO:0005975 GO:0008152 GO:0016787 GO:0016798 GO:0030246 GO:0042802 GO:0061634 GO:0080176
70.060.3646.570.050.583wemA GO:0000023 GO:0003824 GO:0004553 GO:0004558 GO:0005975 GO:0008152 GO:0016787 GO:0016798 GO:0030246 GO:0032450
80.060.3586.840.050.584ba0A GO:0003824 GO:0004553 GO:0005975 GO:0016740 GO:0016757 GO:0030246 GO:0033825
90.060.3277.040.040.555dkyA GO:0003824 GO:0004553 GO:0005975 GO:0008152 GO:0016787 GO:0016798 GO:0030246
100.060.3107.260.050.534kwuA GO:0003824 GO:0004553 GO:0005975 GO:0008152 GO:0016787 GO:0016798 GO:0030246 GO:0046872
110.060.3506.960.040.594xpqA GO:0003824 GO:0004553 GO:0005975 GO:0008152 GO:0016787 GO:0016798 GO:0030246
120.060.3556.650.040.575djwA GO:0003824 GO:0004553 GO:0005975 GO:0008152 GO:0016787 GO:0016798 GO:0030246
130.060.3736.370.040.583l4uA GO:0000023 GO:0003824 GO:0004339 GO:0004553 GO:0004558 GO:0005886 GO:0005975 GO:0005983 GO:0008152 GO:0016020 GO:0016021 GO:0016160 GO:0016324 GO:0016787 GO:0016798 GO:0030246 GO:0032450 GO:0044245 GO:0070062
140.060.3736.550.040.583lppA GO:0003824 GO:0004553 GO:0004558 GO:0004574 GO:0004575 GO:0005794 GO:0005886 GO:0005903 GO:0005975 GO:0008152 GO:0016020 GO:0016021 GO:0016324 GO:0016787 GO:0016798 GO:0030246 GO:0044245 GO:0070062
150.060.3246.750.050.525f7cA GO:0003824 GO:0004553 GO:0005975 GO:0008152 GO:0016787 GO:0016798 GO:0030246
160.060.3646.780.040.583tonA GO:0000023 GO:0003824 GO:0004339 GO:0004553 GO:0004558 GO:0005886 GO:0005975 GO:0005983 GO:0008152 GO:0016020 GO:0016021 GO:0016160 GO:0016324 GO:0016787 GO:0016798 GO:0030246 GO:0032450 GO:0044245 GO:0070062
170.060.3276.970.050.552g3mF GO:0000023 GO:0003824 GO:0004553 GO:0004558 GO:0005737 GO:0005975 GO:0008152 GO:0016787 GO:0016798 GO:0030246 GO:0032450
180.060.3296.790.040.545f7sB GO:0003824 GO:0004553 GO:0005975 GO:0008152 GO:0016787 GO:0016798 GO:0030246


Consensus prediction of GO terms
 
Molecular Function GO:0043169 GO:0015368 GO:0051139
GO-Score 0.54 0.32 0.32
Biological Processes GO:0006816 GO:0098662
GO-Score 0.43 0.43
Cellular Component GO:0016021
GO-Score 0.37

(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.