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I-TASSER results for job id Rv3542c

[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
10.11 7 3r1rA III Rep, Mult 38,39,40,41,42,44,47
20.06 4 1wlvA COA Rep, Mult 103,104,105,165
30.05 3 6r1rC III Rep, Mult 35,38,39,49,50
40.03 2 3kq4B UUU Rep, Mult 60,105,106
50.03 2 3njnA CA Rep, Mult 268,269
60.02 1 2jecD MN Rep, Mult 243,245
70.02 1 4wnbA CA Rep, Mult 112,156,159
80.02 1 4w78E CA Rep, Mult 95,166
90.02 1 4wnbA 4BN Rep, Mult 103,104,105,106,134,136,137,138,143,163
100.02 1 4b3eF CO3 Rep, Mult 250,271,273
110.02 1 2r1rA TTP Rep, Mult 242,243,244,279,284
120.02 1 2d2mB OXY Rep, Mult 37,71
130.02 1 5t02A GDP Rep, Mult 19,124,125,126,128,147,148,149,156,159,161
140.02 1 4b3eJ CO3 Rep, Mult 271,273
150.02 1 2iulA FUC Rep, Mult 5,9
160.02 1 2civA MAN Rep, Mult 105,106
170.02 1 3ej3B ACT Rep, Mult 260,288
180.02 1 2zyqB TAR Rep, Mult 60,61

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
10.0602wghB0.3825.960.0400.6141.17.4.135,39
20.0603b7kC0.3805.030.0760.5273.1.2.173,105
30.0603khpA0.4814.800.0700.6461.-.-.-43
40.0602ownB0.3905.220.0700.5433.1.2.14103,105,254
50.0601oacB0.3646.690.0660.6431.4.3.21,1.4.3.6NA
60.0601t3tA0.3766.370.0420.6276.3.5.3NA
70.0603b9jI0.1945.400.0240.2891.17.1.4,1.17.3.238
80.0602j5wA0.3706.450.0410.6241.16.3.1NA
90.0603b9jC0.3456.190.0330.5561.17.3.2,1.17.1.4NA
100.0601zyzA0.3716.430.0500.6211.17.4.1107
110.0605r1rA0.3726.450.0540.6271.17.4.1NA
120.0601h16A0.4025.910.0510.6372.3.1.54NA
130.0601ksiA0.3626.550.0550.6241.4.3.21NA
140.0602r72A0.3815.970.0480.6112.7.7.4868,115
150.0602vkzG0.4925.100.0770.6692.3.1.38,3.1.2.1447,49,64
160.0602rd0A0.3616.110.0410.5792.7.1.15347,49
170.0602cvtA0.3755.820.0280.5951.17.4.135,39
180.0602wgqB0.3696.660.0620.6461.4.3.2132,73
190.0601peuA0.3846.080.0390.6271.17.4.1NA

(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
00.070.4064.390.070.521pn4C GO:0003824 GO:0005777 GO:0006629 GO:0006631 GO:0006635 GO:0008152 GO:0016491 GO:0016616 GO:0016829 GO:0016853 GO:0055114
10.070.4484.280.070.571s9cD GO:0000038 GO:0001649 GO:0003857 GO:0005102 GO:0005739 GO:0005777 GO:0005778 GO:0005782 GO:0006629 GO:0006631 GO:0006635 GO:0006699 GO:0008209 GO:0008210 GO:0016020 GO:0016491 GO:0016508 GO:0016616 GO:0016829 GO:0016853 GO:0033540 GO:0033989 GO:0036109 GO:0036111 GO:0036112 GO:0042803 GO:0043231 GO:0044594 GO:0055114 GO:0060009
20.070.5094.180.080.643kh8A
30.070.4814.800.070.653khpA
40.070.4864.390.090.631s9cG GO:0000038 GO:0001649 GO:0003857 GO:0005102 GO:0005739 GO:0005777 GO:0005778 GO:0005782 GO:0006629 GO:0006631 GO:0006635 GO:0006699 GO:0008209 GO:0008210 GO:0016020 GO:0016491 GO:0016508 GO:0016616 GO:0016829 GO:0016853 GO:0033540 GO:0033989 GO:0036109 GO:0036111 GO:0036112 GO:0042803 GO:0043231 GO:0044594 GO:0055114 GO:0060009
50.070.4594.260.070.591pn4D GO:0003824 GO:0005777 GO:0006629 GO:0006631 GO:0006635 GO:0008152 GO:0016491 GO:0016616 GO:0016829 GO:0016853 GO:0055114
60.060.4464.300.080.573khpC
70.060.4254.250.100.544oobA GO:0004312 GO:0005835 GO:0005886 GO:0006631 GO:0006633 GO:0018812 GO:0019171 GO:0055114
80.060.4123.070.120.484rltA GO:0005886 GO:0019171 GO:0040007
90.060.3983.160.110.461q6wC
100.060.3813.370.130.462c2iA GO:0004300 GO:0006629 GO:0006631 GO:0006633 GO:0016829 GO:0018812
110.060.3902.930.070.444ffuI GO:0016491 GO:0055114
120.060.3692.880.110.421iq6B GO:0004312 GO:0005835 GO:0006629 GO:0006631 GO:0006633 GO:0016829 GO:0055114
130.060.3673.100.110.435cpgA GO:0004312 GO:0005835 GO:0006633 GO:0016829 GO:0055114
140.060.3562.810.160.403k67A GO:0004312 GO:0005835 GO:0006633 GO:0055114
150.060.3203.260.180.373ir3A GO:0005730 GO:0005737 GO:0005739 GO:0006629 GO:0006631 GO:0016829
160.060.2526.250.040.411vzyA GO:0005737 GO:0006457 GO:0051082
170.060.2346.650.020.413d8vA GO:0000287 GO:0000902 GO:0003824 GO:0003977 GO:0005737 GO:0006048 GO:0008152 GO:0008360 GO:0009103 GO:0009245 GO:0009252 GO:0016740 GO:0016746 GO:0016779 GO:0019134 GO:0040007 GO:0046872 GO:0070569 GO:0071555
180.060.4474.370.080.573omlA GO:0003824 GO:0004300 GO:0005777 GO:0006629 GO:0006631 GO:0006635 GO:0008152 GO:0016491 GO:0016616 GO:0016829 GO:0033540 GO:0042803 GO:0055114 GO:0080023


Consensus prediction of GO terms
 
Molecular Function GO:0016614
GO-Score 0.38
Biological Processes GO:0009062 GO:0019395
GO-Score 0.38 0.38
Cellular Component GO:0042579
GO-Score 0.38

(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.