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I-TASSER results for job id Rv0588

[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
10.08 4 3mw9C NAD Rep, Mult 86,87,266,267,270,271,272
20.06 3 4n3eU 2AN Rep, Mult 172,175
30.04 2 3wmoS BCL Rep, Mult 171,182
40.02 1 1pvyA CA Rep, Mult 225,232
50.02 1 3m4oA C7P Rep, Mult 233,234,237
60.02 1 1r3nF BIB Rep, Mult 175,254
70.02 1 4ayxA GLY Rep, Mult 175,249
80.02 1 3bz1F PL9 Rep, Mult 142,145
90.02 1 2aj4A MG Rep, Mult 75,167
100.02 1 3attA MG Rep, Mult 158,161
110.02 1 2axtl UNK Rep, Mult 181,184
120.02 1 4zzcA XE Rep, Mult 138,236,239
130.02 1 4l6v6 CLA Rep, Mult 167,171
140.02 1 1k9zA ZN Rep, Mult 144,232
150.02 1 2axtH CLA Rep, Mult 183,186
160.02 1 2g77A UUU Rep, Mult 58,101
170.02 1 1hwyE NAD Rep, Mult 173,210,211,213,215,229
180.02 1 4rp8A ASC Rep, Mult 24,25,75,76,79,205,255
190.02 1 3eteD H3P Rep, Mult 183,237,238
200.02 1 4amiA 2CV Rep, Mult 235,239

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
10.0601u8vA0.3816.540.0290.6615.3.3.3NA
20.0601galA0.3906.110.0450.6471.1.3.4137,259
30.0601aomB0.4116.130.0650.6751.7.99.1,1.7.2.1NA
40.0603b8cA0.3816.160.0450.6173.6.3.6NA
50.0602ad5B0.4146.090.0680.6756.3.4.2NA
60.0601vcnA0.4016.190.0700.6586.3.4.2NA
70.0601d4cA0.3946.130.0620.6511.3.99.1NA
80.0602r7oA0.3876.590.0270.6642.7.7.48NA
90.0601gpeB0.3946.030.0410.6471.1.3.486,273
100.0601vcmA0.4125.980.0480.6646.3.4.227
110.0602rf7D0.3835.650.0420.5801.7.2.2NA
120.0601b26A0.4055.850.0500.6201.4.1.3NA
130.0601hrdA0.4715.420.0600.7021.4.1.285,104
140.0603b8eC0.3746.110.0720.6203.6.3.9144
150.0601hwxA0.4645.310.0620.6811.4.1.3NA
160.0601gjqA0.4046.220.0590.6681.7.99.1,1.7.2.1NA
170.0601vcoA0.4125.960.0430.6616.3.4.2NA
180.0601b3bE0.3246.360.0730.5521.4.1.3NA
190.0603bnjA0.3646.020.0460.6031.7.2.2225

(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
00.070.4755.210.060.712b2fA GO:0006810 GO:0008519 GO:0015696 GO:0016020 GO:0016021 GO:0072488
10.070.4795.360.100.723c1gA GO:0005886 GO:0005887 GO:0006810 GO:0008519 GO:0015292 GO:0015670 GO:0015695 GO:0015696 GO:0016020 GO:0016021 GO:0019740 GO:0072488
20.070.4855.420.080.732nuuD GO:0005886 GO:0005887 GO:0006810 GO:0008519 GO:0015292 GO:0015670 GO:0015695 GO:0015696 GO:0016020 GO:0016021 GO:0019740 GO:0072488
30.070.4695.520.060.723b9yA GO:0008519 GO:0015696 GO:0016020 GO:0016021 GO:0072488
40.070.4755.580.070.735aezA GO:0001402 GO:0005886 GO:0006810 GO:0006995 GO:0008519 GO:0009267 GO:0015696 GO:0016020 GO:0016021 GO:0030447 GO:0036170 GO:0072488
50.070.4825.390.050.712bmaA GO:0006520 GO:0016491 GO:0016639 GO:0055114
60.070.3246.280.060.543r3jA GO:0004354 GO:0006520 GO:0006537 GO:0016491 GO:0016639 GO:0020011 GO:0055114
70.070.4805.440.070.735aexA GO:0005886 GO:0005887 GO:0006810 GO:0007124 GO:0008519 GO:0015695 GO:0015696 GO:0016020 GO:0016021 GO:0019740 GO:0072488
80.070.4615.410.050.694bhtA GO:0004354 GO:0005737 GO:0005829 GO:0006520 GO:0006537 GO:0016491 GO:0016639 GO:0042802 GO:0055114
90.070.4695.470.060.701bgvA GO:0004352 GO:0006520 GO:0016491 GO:0016639 GO:0019552 GO:0055114
100.070.4735.490.070.733hd6A GO:0005886 GO:0005887 GO:0006810 GO:0006873 GO:0006885 GO:0008519 GO:0015695 GO:0015696 GO:0015837 GO:0016020 GO:0016021 GO:0016323 GO:0016324 GO:0019740 GO:0030506 GO:0030855 GO:0031410 GO:0042592 GO:0070062 GO:0070634 GO:0072488
110.070.4655.370.050.691aupA GO:0004352 GO:0006520 GO:0016491 GO:0016639 GO:0019552 GO:0055114
120.070.4715.510.060.712yfhE GO:0004352 GO:0004354 GO:0005737 GO:0005829 GO:0006520 GO:0006537 GO:0016491 GO:0016639 GO:0019552 GO:0042802 GO:0055114
130.070.4665.370.070.695ijzA GO:0004354 GO:0005737 GO:0006520 GO:0006537 GO:0016491 GO:0016639 GO:0055114
140.070.4495.330.090.675ijzK GO:0004354 GO:0005737 GO:0006520 GO:0006537 GO:0016491 GO:0016639 GO:0055114
150.060.4055.850.050.621b26A GO:0004353 GO:0006520 GO:0016491 GO:0016639 GO:0055114
160.060.3256.440.040.561v9lA GO:0000166 GO:0006520 GO:0016491 GO:0016639 GO:0055114
170.060.4085.770.060.623aoeB GO:0006520 GO:0016491 GO:0016639 GO:0055114
180.060.3905.520.050.583vpxB GO:0006520 GO:0016491 GO:0016639 GO:0055114


Consensus prediction of GO terms
 
Molecular Function GO:0008324
GO-Score 0.57
Biological Processes GO:0098655 GO:0015696
GO-Score 0.57 0.57
Cellular Component GO:0031224 GO:0071944
GO-Score 0.46 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.