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I-TASSER results for job id Rv2387

[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 1yklG DHB Rep, Mult 394,396
20.06 3 3ak1A EDO Rep, Mult 289,292,293,296
30.04 2 3zuxA PTY Rep, Mult 79,82,86,112,147,151,154,155,158
40.04 2 4il6H CLA Rep, Mult 287,291,294
50.04 2 1olpB CA Rep, Mult 82,86,109,114
60.02 1 2xqtB CVM Rep, Mult 383,387
70.02 1 3zuxA TCH Rep, Mult 15,17,121,124,286,287,290
80.02 1 2wieC CVM Rep, Mult 85,88,92
90.02 1 3oyzA MG Rep, Mult 145,196
100.02 1 4czaA TL Rep, Mult 56,118,141,145
110.02 1 2xquB CVM Rep, Mult 369,373
120.02 1 4n7wA MPG Rep, Mult 25,305,306,309,310
130.02 1 3prqI CLA Rep, Mult 21,25
140.02 1 3zuxA TCH Rep, Mult 50,52,251,252,253
150.02 1 2xqtE CVM Rep, Mult 353,356,357
160.02 1 1v51A ZN Rep, Mult 211,215
170.02 1 4n7wB MPG Rep, Mult 92,318,321,322,324,325,328,343,415

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
10.0601iexA0.3427.020.0410.5613.2.1.58NA
20.0602iukB0.3446.470.0270.5281.13.11.12NA
30.0603dsiA0.3445.930.0740.5044.2.1.92142,153
40.0601olpA0.3656.170.0550.5523.1.4.3NA
50.0603f93A0.3446.910.0540.5593.2.1.-NA
60.0601tqnA0.3466.100.0430.5111.14.13.67,1.14.13.32,1.14.13.97118
70.0601khoA0.3615.870.0510.5253.1.4.3NA
80.0601ca1A0.3646.070.0420.5373.1.4.3229
90.0601w0eA0.2857.080.0460.4841.14.13.67,1.14.14.1145,255
100.0601h2rL0.3397.160.0640.5761.12.2.1142
110.0601l2aE0.3357.760.0510.6193.2.1.490
120.0601r1jA0.3476.300.0590.5303.4.24.11151
130.0601ygeA0.3476.710.0300.5401.13.11.12NA
140.0603ig5A0.3666.900.0470.5926.3.2.2NA
150.0602z3uA0.3416.080.0520.5011.-.-.-149
160.0601dmtA0.3466.520.0570.5423.4.24.11NA
170.0602pffD0.3567.230.0440.5952.3.1.86105,107
180.0602zbzA0.3385.800.0640.4841.14.14.1NA
190.0601no3A0.3526.510.0340.5441.13.11.12NA

(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
00.310.8651.850.120.914czbB GO:0005886 GO:0006810 GO:0006811 GO:0006812 GO:0006814 GO:0015297 GO:0015299 GO:0016020 GO:0016021 GO:0042802 GO:0055085 GO:1902600
10.250.7982.610.110.884cz8A GO:0006810 GO:0006812 GO:0015299 GO:0016020 GO:0016021 GO:0055085 GO:1902600
20.100.6814.040.120.854bwzA GO:0006810 GO:0006812 GO:0015299 GO:0016020 GO:0016021 GO:0046872 GO:0055085 GO:1902600
30.070.6274.140.090.784atvA GO:0005886 GO:0006810 GO:0006811 GO:0006814 GO:0006885 GO:0015081 GO:0015297 GO:0015491 GO:0015992 GO:0016020 GO:0016021 GO:0035725 GO:0055085 GO:0098655
40.070.5704.160.100.713zuxA GO:0016020 GO:0016021
50.070.5484.330.110.704n7wA GO:0016020 GO:0016021
60.070.5065.020.060.685a1sD GO:0005886 GO:0006101 GO:0006810 GO:0008514 GO:0015293 GO:0015711 GO:0016020 GO:0016021 GO:0055085
70.070.4595.420.070.654ky0C GO:0015293 GO:0016020 GO:0016021 GO:0055085
80.070.4386.000.080.654x2sC GO:0015293 GO:0016020 GO:0016021 GO:0055085
90.060.2686.970.030.445ipqC GO:0004872 GO:0004970 GO:0005216 GO:0005234 GO:0005886 GO:0006810 GO:0006811 GO:0016020 GO:0016021 GO:0030054 GO:0034220 GO:0035235 GO:0045202 GO:0045211
100.060.2477.140.060.414tlmC GO:0004872 GO:0004970 GO:0005216 GO:0005234 GO:0005886 GO:0006810 GO:0006811 GO:0016020 GO:0016021 GO:0030054 GO:0034220 GO:0035235 GO:0045202 GO:0045211
110.060.2896.330.050.443ug4C GO:0005975 GO:0008152 GO:0016787 GO:0016798 GO:0046373 GO:0046556
120.060.2627.110.020.435ipqA GO:0004872 GO:0004970 GO:0005216 GO:0005234 GO:0005886 GO:0006810 GO:0006811 GO:0016020 GO:0016021 GO:0030054 GO:0034220 GO:0035235 GO:0045202 GO:0045211
130.060.2366.510.030.371u0uA GO:0003824 GO:0005737 GO:0008152 GO:0009058 GO:0016740 GO:0016746 GO:0016747 GO:0050198
140.060.2606.970.030.425fxkA GO:0004872 GO:0004970 GO:0004972 GO:0005102 GO:0005216 GO:0005234 GO:0005886 GO:0006810 GO:0006811 GO:0007611 GO:0010942 GO:0014069 GO:0014070 GO:0014075 GO:0016020 GO:0016021 GO:0016594 GO:0016595 GO:0017146 GO:0019899 GO:0022843 GO:0030054 GO:0032590 GO:0034220 GO:0034765 GO:0035235 GO:0035254 GO:0042165 GO:0043025 GO:0043083 GO:0043195 GO:0043197 GO:0044307 GO:0045202 GO:0045211 GO:0046982 GO:0046983 GO:0048511 GO:0051262 GO:0051592 GO:0060076 GO:0060992 GO:0071287 GO:2000463
150.060.2667.040.020.435fxgA GO:0004872 GO:0004970 GO:0004972 GO:0005102 GO:0005216 GO:0005234 GO:0005886 GO:0006810 GO:0006811 GO:0007611 GO:0010942 GO:0014069 GO:0014070 GO:0014075 GO:0016020 GO:0016021 GO:0016594 GO:0016595 GO:0017146 GO:0019899 GO:0022843 GO:0030054 GO:0032590 GO:0034220 GO:0034765 GO:0035235 GO:0035254 GO:0042165 GO:0043025 GO:0043083 GO:0043195 GO:0043197 GO:0044307 GO:0045202 GO:0045211 GO:0046982 GO:0046983 GO:0048511 GO:0051262 GO:0051592 GO:0060076 GO:0060992 GO:0071287 GO:2000463
160.060.2386.890.050.392vn8A GO:0005739 GO:0008270 GO:0016491 GO:0055114
170.060.2677.310.030.464rzyA GO:0016787
180.060.2126.410.060.334rpfA GO:0000166 GO:0004413 GO:0005524 GO:0005737 GO:0006566 GO:0008652 GO:0009088 GO:0016301 GO:0016310 GO:0016740


Consensus prediction of GO terms
 
Molecular Function GO:0015299 GO:0042802
GO-Score 0.54 0.31
Biological Processes GO:1902600 GO:0006814
GO-Score 0.54 0.36
Cellular Component GO:0016021 GO:0005886
GO-Score 0.59 0.36

(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.