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I-TASSER results for job id Rv2336

[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
10.18 9 3n2cB LWY Rep, Mult 58,129,154,180,187,188,221,223,242,268,269
20.04 2 3be7E ARG Rep, Mult 9,46,47,50
30.04 2 4faiA ZN Rep, Mult 99,128,249
40.04 2 3mdwC NFQ Rep, Mult 7,41,44
50.02 1 3r4iB CA Rep, Mult 136,152
60.02 1 1j7lA MG Rep, Mult 258,285
70.02 1 3mkvF CO3 Rep, Mult 129,187,188,223
80.02 1 3r4iA CA Rep, Mult 72,136,152
90.02 1 3jpyA ZN Rep, Mult 123,268
100.02 1 1z1nX UUU Rep, Mult 256,258
110.02 1 3igh0 III Rep, Mult 205,208,212
120.02 1 3be7A ARG Rep, Mult 2,3,16,43,46,319
130.02 1 3mkvA ZN Rep, Mult 45,57,184,321
140.02 1 2p53A NNG Rep, Mult 3,44,88,91,310,313
150.02 1 1frvB SF4 Rep, Mult 34,180
160.02 1 3rszC III Rep, Mult 96,97

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
10.0601ynyB0.5804.820.0500.7983.5.2.243
20.0603hm7B0.5894.290.0520.7673.5.2.5NA
30.0603gipA0.6244.570.0740.8393.5.1.82NA
40.0603iv8D0.5515.300.0710.8073.5.1.25244
50.0603giqA0.6264.500.0670.8353.5.1.8242,49,53,87
60.0601xrtA0.5694.100.0850.7333.5.2.3NA
70.0602i9uA0.5954.580.0740.8143.5.4.3NA
80.0603e0lA0.6053.980.0600.7733.5.4.3NA
90.0601c7sA0.5535.370.0720.7953.2.1.52NA
100.0602g3fA0.6203.930.0630.7893.5.2.74,10
110.0602oodA0.5993.900.0890.7673.5.4.3NA
120.0602gokA0.6233.880.1060.7863.5.2.7NA
130.0602ftyA0.5784.830.0650.7983.5.2.2NA
140.0601qbaA0.5515.320.0570.7923.2.1.52NA
150.0602z00A0.5774.410.0810.7613.5.2.3NA
160.0601a5lC0.4925.290.0450.7333.5.1.5284
170.0601m7jA0.6224.590.0920.8393.5.1.81NA
180.0601p1mA0.5664.630.0390.7763.5.4.2888
190.0601k1dA0.5764.940.0500.8013.5.2.-NA

(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
00.370.6173.930.090.782oofA GO:0005506 GO:0005737 GO:0006547 GO:0006548 GO:0008270 GO:0016787 GO:0016810 GO:0016812 GO:0019556 GO:0019557 GO:0046872 GO:0050480
10.190.8532.720.070.963mkvA GO:0016787 GO:0016810 GO:0046872
20.180.8332.870.080.953n2cA
30.170.7883.150.110.933mtwA GO:0016787 GO:0016810 GO:0046872
40.160.7803.530.100.932qs8A GO:0016787 GO:0016810 GO:0046872
50.160.7893.180.090.933be7A
60.160.7733.790.080.944c60A GO:0006508 GO:0016787 GO:0016805 GO:0016810 GO:0046872 GO:0102009 GO:1900817
70.120.7104.410.100.914ub9A GO:0016787 GO:0016810
80.110.6873.840.090.862p9bA GO:0016787 GO:0016810
90.110.7044.430.100.914whbA GO:0016787 GO:0016810
100.080.6224.590.090.841m7jA GO:0016787 GO:0016810 GO:0016811 GO:0046872 GO:0047420
110.070.6233.880.110.792gokA GO:0005506 GO:0005737 GO:0006547 GO:0006548 GO:0008270 GO:0016787 GO:0016810 GO:0016812 GO:0019556 GO:0019557 GO:0046872 GO:0050480
120.070.6203.930.060.792g3fA GO:0005506 GO:0005737 GO:0006547 GO:0006548 GO:0008270 GO:0016787 GO:0016810 GO:0016812 GO:0019556 GO:0019557 GO:0046872 GO:0050480
130.070.5954.580.070.812i9uA GO:0006147 GO:0008270 GO:0008892 GO:0016787 GO:0016810 GO:0046872
140.070.6173.790.070.774v1xE GO:0005737 GO:0016787 GO:0016810 GO:0018788 GO:0019381 GO:0046872
150.070.5784.690.040.803lnpA GO:0016787 GO:0016810 GO:0019239 GO:0046872 GO:0050270 GO:0090614
160.070.6063.750.080.772oodA GO:0006147 GO:0008270 GO:0008892 GO:0016787 GO:0016810 GO:0046098 GO:0046872
170.070.5794.810.060.801nfgA GO:0005737 GO:0016787 GO:0016810 GO:0046872
180.070.5974.360.090.784bjhA GO:0004151 GO:0006221 GO:0008270 GO:0016787 GO:0016810 GO:0016812 GO:0044205 GO:0046872


Consensus prediction of GO terms
 
Molecular Function GO:0008270 GO:0050480 GO:0005506
GO-Score 0.37 0.37 0.37
Biological Processes GO:0019556 GO:0019557
GO-Score 0.37 0.37
Cellular Component GO:0005737
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.