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I-TASSER results for job id Rv0311

[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 7 3ihgC FAD Rep, Mult 140,174,175,187,219,220,224
20.05 6 2dkhA FAD Rep, Mult 139,140,174,175,176
30.05 6 1bkwA FAD Rep, Mult 44,45,47,48,172,173,174,224,225
40.05 6 1cj2A FAD Rep, Mult 140,175,176,177,183,184,220
50.03 4 1cj4A FAD Rep, Mult 20,44,45,46,49,224,225,226
60.03 4 1fohB FAD Rep, Mult 138,139,174,175,224,225,227
70.02 2 4dr5G MG Rep, Mult 268,270
80.02 2 2ardA FDA Rep, Mult 20,21,22,23,24,53,54,230,327,329,330,333
90.02 3 1pbbA DOB Rep, Mult 142,144,151,153,155,166
100.02 2 4qjsU MG Rep, Mult 252,256
110.02 3 2qa10 III Rep, Mult 27,40,42,44,45,48,49,52
120.02 2 1l5yA BF2 Rep, Mult 117,118
130.02 2 3h1iE SMA Rep, Mult 130,131
140.01 1 3cp8B FAD Rep, Mult 140,141,219
150.01 1 4bk1A P3A Rep, Mult 85,95,261,265,268,269,272,286,287,295,296
160.01 1 2rdqA FE Rep, Mult 100,101,155
170.01 1 4jbeB CA Rep, Mult 237,241
180.01 1 4nkbA MG Rep, Mult 149,150
190.01 1 2xr1A ZN Rep, Mult 104,108,155,175
200.01 1 3atrA DD9 Rep, Mult 48,49,108,223

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
10.0661d7lA0.5453.760.1000.6581.14.13.2NA
20.0601e7pA0.4435.500.0800.6141.3.99.1NA
30.0602e5vA0.3944.880.0590.5181.4.3.16NA
40.0601dodA0.5453.760.1000.6581.14.13.2220
50.0603g5sA0.3995.290.0830.5432.1.1.7425
60.0601o5wC0.3466.480.0470.5401.4.3.425
70.0601pn0C0.7164.150.0650.8801.14.13.7NA
80.0603cmmC0.4276.660.0680.6706.3.2.1950,119,225
90.0602a8xA0.3906.280.0810.5841.8.1.4NA
100.0602gmhA0.4824.820.0590.6331.5.5.139,49,230
110.0601nekA0.4144.940.0580.5501.3.99.1,NA
120.0601vqwA0.4195.700.0900.5941.14.13.-NA
130.0602e5vB0.3934.830.0550.5161.4.3.16329
140.0601feaA0.3915.920.0450.5701.8.1.12NA
150.0602vdcF0.3897.150.0360.6601.4.1.1393
160.0601vrqB0.4045.120.0600.5451.5.3.1357
170.0601yq3A0.3986.590.0570.6331.3.5.1NA
180.0601llwA0.3927.030.0380.6601.4.7.1NA
190.0602wdqA0.4225.240.0630.5771.3.99.1NA
200.0601zovA0.3496.250.0360.5331.5.3.1303

(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
00.140.7543.400.100.884icyA GO:0000166 GO:0016491 GO:0055114 GO:0071949
10.140.7543.490.080.882qa2A GO:0000166 GO:0016491 GO:0055114 GO:0071949
20.140.7473.420.090.874x4jA GO:0016491 GO:0055114 GO:0071949
30.130.7413.560.090.874k5rB GO:0000166 GO:0016491 GO:0055114 GO:0071949
40.130.7543.420.090.882qa1A GO:0000166 GO:0016491 GO:0055114 GO:0071949
50.130.7403.710.110.884k2xB GO:0000166 GO:0016491 GO:0055114 GO:0071949
60.120.7074.320.080.892dkiA GO:0016491 GO:0018668 GO:0042803 GO:0055114 GO:0071949
70.120.7164.200.070.881fohC GO:0004497 GO:0005737 GO:0016491 GO:0018662 GO:0019336 GO:0019439 GO:0055114 GO:0071949
80.110.7034.400.070.884z2rA GO:0004497 GO:0016491 GO:0055114 GO:0071949
90.110.6974.450.070.884cy8A GO:0004497 GO:0016491 GO:0055114 GO:0071949
100.100.6824.650.090.873ihgA GO:0000166 GO:0016491 GO:0016709 GO:0017000 GO:0055114 GO:0071949 GO:1901771
110.100.6794.510.100.862r0gA GO:0000166 GO:0004497 GO:0008168 GO:0016491 GO:0032259 GO:0055114 GO:0071949
120.070.5453.760.100.661d7lA GO:0004497 GO:0016491 GO:0018659 GO:0019439 GO:0043639 GO:0043640 GO:0044550 GO:0050660 GO:0055114 GO:0071949
130.070.5264.240.100.663nixA GO:0000166 GO:0016491 GO:0055114 GO:0071949
140.070.5254.490.060.675evyX GO:0016491 GO:0055114 GO:0071949
150.070.5334.070.080.665dbjC GO:0016491 GO:0016787 GO:0047651 GO:0055114
160.070.5194.170.080.654bjzA GO:0000166 GO:0004497 GO:0016491 GO:0018658 GO:0055114 GO:0071949
170.070.5124.470.090.663rp6A GO:0004497 GO:0004846 GO:0006144 GO:0016491 GO:0016709 GO:0019628 GO:0055114 GO:0071949
180.070.5284.570.060.675fn0A GO:0004497 GO:0004502 GO:0006569 GO:0009435 GO:0016491 GO:0019363 GO:0019805 GO:0034354 GO:0043420 GO:0050660 GO:0055114 GO:0071949


Consensus prediction of GO terms
 
Molecular Function GO:0071949 GO:0016491
GO-Score 0.53 0.53
Biological Processes GO:0055114
GO-Score 0.53
Cellular Component
GO-Score

(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.