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I-TASSER results for job id Rv1922

[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
10.67 256 4xuxA 4D6 Rep, Mult 99,102,154,193,195,268,328,329,330,331,332
20.07 21 1sdeA 2PB Rep, Mult 98,99,193,318,327,328,329,330
30.02 10 2hduA F12 Rep, Mult 330,331,332,355
40.01 4 2hduA F12 Rep, Mult 295,298,299,302
50.01 4 2hdqB C21 Rep, Mult 67,72,278,279,282
60.01 3 2qmiH DO3 Rep, Mult 120,121,141,316
70.01 4 4kzaA NZ9 Rep, Mult 55,60,83,244,253,354
80.00 1 2hdqA C21 Rep, Mult 191,193
90.00 1 2hdqA C21 Rep, Mult 284,285,287,302,321,342
100.00 1 2hduB F12 Rep, Mult 153
110.00 1 2hduB F12 Rep, Mult 300,303
120.00 1 3grjA G14 Rep, Mult 209,210,211
130.00 1 2hdrA 4A3 Rep, Mult 286,287,288,321
140.00 1 2hdqA C21 Rep, Mult 252,253,268,331,332
150.00 2 2hdsA 4MB Rep, Mult 153,191,193
160.00 1 3gv9A GV9 Rep, Mult 272,273,277,337
170.00 1 2hdqB C21 Rep, Mult 58,60
180.00 1 1fsy0 III Rep, Mult 113,119,120,121,141,287,291
190.00 1 2hduB F12 Rep, Mult 48,49
200.00 1 3hleA MJA Rep, Mult 99,154,178,193,355,357

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
10.3231cefA0.8282.000.2420.8793.4.16.4225
20.3211zkjA0.7303.080.2210.8413.5.2.699,102,193
30.2961c3bA0.7343.080.2140.8443.5.2.699,102
40.2782zc7A0.7403.020.2000.8443.5.2.699,102
50.2352rcxB0.7333.080.2140.8443.5.2.6223,279
60.1652qmiA0.7822.880.2480.8813.5.2.699,102,193,195,327
70.1352qz6A0.7252.930.2420.8253.5.2.699,102
80.0821ei5A0.7293.350.2310.8523.4.11.1999,102,193,195,327
90.0672rl3B0.5013.490.0720.5903.5.2.699
100.0673bydA0.5213.770.1300.6233.5.2.699,102,194
110.0672jc7A0.5023.540.0990.5933.5.2.699
120.0671mfoA0.5173.790.1320.6173.5.2.6NA
130.0671iysA0.5203.830.1330.6233.5.2.6153,194
140.0673cg5A0.5193.960.1370.6283.5.2.699,102,194
150.0671g68A0.5323.590.1290.6283.5.2.699,102
160.0673bfdA0.5253.730.1320.6253.5.2.699,102,194
170.0671dy6A0.5293.710.1280.6333.5.2.699,102,194
180.0671bueA0.5223.780.1040.6283.5.2.699,102,194
190.0601iyqA0.5193.700.1330.6173.5.2.699,102,194
200.0602v1zA0.5253.780.1550.6283.5.2.699,102,194
210.0601fr1A0.7343.100.2030.8443.5.2.699,102,193
220.0601ga0A0.7283.230.1900.8443.5.2.699,102,193
230.0602j9oD0.5234.010.1410.6413.4.16.499,231,272
240.0602wafA0.5884.470.1320.7413.4.-.-99
250.0601hzoA0.5203.770.1090.6233.5.2.699,102,194
260.0603a3iA0.5174.570.0990.6583.4.16.499,353
270.0603fwlA0.5434.800.1060.7042.4.1.129NA
280.0602vgkD0.5324.830.1050.6903.4.16.4NA
290.0602wzxA0.7413.020.2250.8463.5.2.6226,279
300.0601e25A0.5263.580.1520.6203.5.2.699,102,231
310.0601bsgA0.5193.750.1260.6203.5.2.699,102
320.0601rp5A0.5714.640.0660.7283.4.-.-99
330.0603c4pA0.5253.800.1670.6283.5.2.6193,261,330
340.0601yljA0.5263.760.1370.6283.5.2.699,102,194
350.0602e8iA0.6883.240.1610.7953.5.1.46217,228,279

(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
00.500.8501.490.250.884y7pA GO:0004180 GO:0006508
10.470.7762.780.220.874gdnA GO:0005886 GO:0016020 GO:0016021
20.430.7323.090.210.843iwiB GO:0008800 GO:0016787 GO:0017001 GO:0030288 GO:0042597 GO:0046677
30.400.8282.000.240.881cefA GO:0004180 GO:0005576 GO:0006508 GO:0008233 GO:0008360 GO:0009002 GO:0009252 GO:0016787 GO:0071555
40.340.7463.050.220.853o3vA GO:0008800 GO:0016020 GO:0016021 GO:0016787 GO:0017001 GO:0030288 GO:0046677
50.340.7252.930.240.822qz6A GO:0008800 GO:0016787 GO:0017001 GO:0030288 GO:0042597 GO:0046677
60.330.7303.080.220.841zkjA GO:0008800 GO:0016787 GO:0017001 GO:0030288 GO:0046677
70.320.7073.140.230.825evlA GO:0008800 GO:0016787 GO:0017001 GO:0030288 GO:0046677
80.310.7012.910.240.794e6xA GO:0008800 GO:0016020 GO:0016021 GO:0016787 GO:0017001 GO:0030288 GO:0046677
90.290.7213.180.210.835eviB GO:0008800 GO:0016787 GO:0017001 GO:0030288 GO:0046677
100.280.6602.910.220.753ixgA GO:0008800 GO:0016787 GO:0017001 GO:0030288 GO:0042597 GO:0046677
110.280.6933.740.140.824gb7A GO:0016054 GO:0016787 GO:0019875
120.280.7343.100.200.841fr1A GO:0008800 GO:0016787 GO:0017001 GO:0030288 GO:0046677
130.260.7413.190.150.853hlfA GO:0016740 GO:0016746 GO:0016787 GO:0017000 GO:0030639 GO:0050832
140.250.7333.170.200.855cgwA GO:0008800 GO:0016787 GO:0017001 GO:0030288 GO:0046677
150.250.7413.040.220.854gzbA GO:0008800 GO:0016787 GO:0017001 GO:0030288 GO:0033252 GO:0042597 GO:0046677
160.240.7403.020.200.842zc7A GO:0008800 GO:0016787 GO:0017001 GO:0030288 GO:0046677
170.230.7393.010.190.843s4xA GO:0008800 GO:0016787 GO:0017001 GO:0030288 GO:0042597 GO:0046677
180.220.7343.050.230.845e2hA GO:0008800 GO:0016787 GO:0017001 GO:0030288 GO:0046677
190.210.7263.280.190.854u0tB GO:0008800 GO:0016787 GO:0017001 GO:0030288 GO:0046677
200.160.7822.880.250.882qmiA
210.160.7653.220.230.884iviA GO:0016787 GO:0052689
220.150.7723.040.230.881ci8A GO:0005737 GO:0016787
230.120.7183.100.210.835e2gA GO:0008800 GO:0016787 GO:0017001 GO:0030288 GO:0046677
240.120.7293.350.230.851ei5A GO:0004177 GO:0006508 GO:0008233 GO:0016787


Consensus prediction of GO terms
 
Molecular Function GO:0008800 GO:0009002
GO-Score 0.62 0.40
Biological Processes GO:0006508 GO:0046677 GO:0017001 GO:0009252 GO:0071555 GO:0008360
GO-Score 0.70 0.62 0.62 0.40 0.40 0.40
Cellular Component GO:0016021 GO:0030288 GO:0005886 GO:0005576
GO-Score 0.65 0.62 0.47 0.40

(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.