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I-TASSER results for job id Rv0452

[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
10.10 7 5eyrA 5T0 Rep, Mult 86,89,100,101,104,105,108,146,149,152,169,172,220
20.10 6 2ns8A III Rep, Mult 44,45,46,47,57,61,64,65,66,67
30.06 4 3b6aD ZCT Rep, Mult 79,82,86,109,120,121,123,142,145,146,170,173
40.06 4 1jumA BER Rep, Mult 78,79,82,108,112,142,145,169
50.04 3 3br2A DEQ Rep, Mult 78,82,108,112,120,123,141,142
60.04 3 3lsjB COA Rep, Mult 101,157,217,220,221
70.02 1 3btjB DEQ Rep, Mult 26,29,63,64
80.02 1 2zcx0 III Rep, Mult 42,43,123,124,127,128,132,135,136,139,140,143,162,163,166,167,171,174,178,181,184,185,186,188,189,192,193,196,198,200,211,214,215,218,219,221,222,223
90.02 1 1bjyB CTC Rep, Mult 28,32,35
100.01 1 3b6cA SDN Rep, Mult 113,173,176,177,180
110.01 1 3q0wA LL5 Rep, Mult 89,93,100,101,104,105,108,152,153,156,158,169,220
120.01 1 3zqlC QNA Rep, Mult 56,58,59,62,63
130.01 1 1xmeC HAS Rep, Mult 70,74

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
10.0602azdB0.4285.400.0660.6652.4.1.133
20.0602zr8A0.4145.010.0680.6445.1.1.1871
30.0601px8A0.3845.910.0380.6653.2.1.37NA
40.0602cdqA0.4255.680.0750.7032.7.2.439
50.0602ajqA0.4345.810.0620.7332.7.7.7NA
60.0601gk8A0.3265.970.0490.5764.1.1.39NA
70.0602gn0C0.4194.910.0850.6314.3.1.19226
80.0603fvyA0.4145.200.0570.6573.4.14.477
90.0601y7910.4374.590.0490.6143.4.15.5NA
100.0603cxhN0.4175.180.0230.6361.10.2.2NA
110.0603iauA0.4154.890.0330.6274.3.1.19NA
120.0602ztgA0.4285.480.0810.6866.1.1.7NA
130.0601w36B0.4475.590.0680.7373.1.11.580
140.0601l3sA0.4115.770.0460.6862.7.7.7107
150.0601wkvB0.4204.980.0670.6442.5.1.4766
160.0601xc6A0.4355.610.0660.7293.2.1.2340,182
170.0602vncB0.4075.530.0630.6823.2.1.-NA
180.0602a06C0.4064.990.0430.6101.10.2.2NA
190.0603i39X0.4245.530.0600.7031.2.99.2179

(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
00.380.8381.150.360.872zcxA GO:0003677 GO:0006351 GO:0006355
10.340.5543.700.100.753ppbA GO:0003677 GO:0006351 GO:0006355
20.290.5424.000.080.744w97A GO:0003677 GO:0003700 GO:0006351 GO:0006355 GO:0010468 GO:0019217
30.270.5623.490.070.733vprA GO:0003677 GO:0006351 GO:0006355 GO:0042802
40.260.5723.490.070.742zcnD GO:0003677 GO:0006351 GO:0006355
50.260.5883.380.100.752id6A GO:0003677 GO:0006351 GO:0006355
60.250.5523.540.140.724aciB GO:0000287 GO:0003677 GO:0006351 GO:0006355 GO:0046872
70.250.5923.490.090.774ichA GO:0003677 GO:0006351 GO:0006355
80.240.6153.250.150.775d18A GO:0003677 GO:0006351 GO:0006355
90.240.5993.060.180.734jl3C GO:0003677 GO:0006351 GO:0006355
100.230.5544.000.130.755d1wD GO:0003677 GO:0006351 GO:0006355
110.220.5354.260.120.762wuiA GO:0003677 GO:0006351 GO:0006355
120.220.5153.840.100.694hkuA GO:0003677 GO:0006351 GO:0006355
130.200.5394.030.090.743s5rA GO:0003677 GO:0006351 GO:0006355
140.200.5613.400.150.723dcfA GO:0003677 GO:0006351 GO:0006355
150.200.5873.260.120.743whcA GO:0003677 GO:0005737 GO:0006351 GO:0006355 GO:0006629 GO:0006631 GO:0016042
160.190.5683.750.090.774gclB GO:0003677 GO:0005737 GO:0007049 GO:0009295 GO:0010974 GO:0043565 GO:0043590 GO:0051301 GO:0051302
170.190.5503.760.100.743ccyA GO:0003677 GO:0006351 GO:0006355
180.190.5763.900.110.782uxhA GO:0003677 GO:0006351 GO:0006355
190.190.6313.410.170.813lsjA GO:0000976 GO:0003677 GO:0003700 GO:0005829 GO:0006351 GO:0006355 GO:0045922
200.190.5643.600.150.752g3bA GO:0003677 GO:0006351 GO:0006355
210.190.5503.660.090.723knwA GO:0003677 GO:0006351 GO:0006355
220.180.5943.000.120.723aqtB GO:0003677 GO:0006351 GO:0006355
230.180.5374.390.180.764cgrA GO:0003677 GO:0006351 GO:0006355
240.180.5374.090.140.742of7A GO:0003677 GO:0006351 GO:0006355
250.180.5224.560.120.753gziA GO:0003677 GO:0006351 GO:0006355
260.170.5494.220.080.763rh2A GO:0003677 GO:0006351 GO:0006355
270.170.5933.720.120.782f07A GO:0003677 GO:0006351 GO:0006355
280.170.5953.530.150.773angC GO:0003677 GO:0006351 GO:0006355
290.170.5184.290.090.722ibdA GO:0003677 GO:0006351 GO:0006355
300.160.5353.940.150.733f1bA GO:0003677 GO:0006351 GO:0006355
310.160.5434.510.060.784jykA GO:0000976 GO:0003677 GO:0003700 GO:0005829 GO:0006351 GO:0006355 GO:0045892 GO:0045893
320.160.5953.380.120.755f1jA GO:0003677 GO:0006351 GO:0006355
330.160.5254.580.110.754mxmA GO:0003677 GO:0006351 GO:0006355
340.160.5604.040.080.763f0cA GO:0003677 GO:0006351 GO:0006355
350.150.4834.850.130.732np3B GO:0003677 GO:0006351 GO:0006355
360.150.5733.340.140.744l62A GO:0000976 GO:0003677 GO:0003700 GO:0005829 GO:0006351 GO:0006355
370.140.5503.740.060.722pbxA
380.140.5763.700.150.762oi8A GO:0003677 GO:0006351 GO:0006355
390.130.5653.770.060.753geuA GO:0003677 GO:0006351 GO:0006355
400.130.5044.220.120.703cdlB GO:0003677 GO:0006351 GO:0006355
410.130.5843.410.170.743bjbB GO:0003677 GO:0006351 GO:0006355
420.130.5284.100.090.734me9A GO:0003677 GO:0006351 GO:0006355
430.130.5663.660.140.744yzeA GO:0000976 GO:0003677 GO:0003700 GO:0005829 GO:0006351 GO:0006355 GO:0045892
440.120.5763.700.090.763himB GO:0003677 GO:0006351 GO:0006355
450.090.5794.040.100.793hggA GO:0003677 GO:0006351 GO:0006355
460.070.5743.480.130.742g7sA GO:0003677 GO:0006351 GO:0006355
470.070.5623.890.130.762hyjA GO:0003677 GO:0003700 GO:0006351 GO:0006355
480.070.5523.970.140.763dpjA GO:0003677 GO:0006351 GO:0006355
490.070.6043.370.130.772nx4A GO:0003677 GO:0006351 GO:0006355
500.070.5333.550.120.692eh3A GO:0003677 GO:0003700 GO:0006351 GO:0006355 GO:0046872
510.070.5593.800.110.753p9tA GO:0003677 GO:0006351 GO:0006355
520.070.5873.300.180.751zk8A GO:0003677 GO:0006351 GO:0006355
530.070.5823.600.090.763qbmA GO:0003677 GO:0003700 GO:0006351 GO:0006355
540.070.5443.870.110.754gctC GO:0000976 GO:0003677 GO:0003700 GO:0005737 GO:0005829 GO:0006355 GO:0007049 GO:0009295 GO:0010974 GO:0043565 GO:0043590 GO:0051301 GO:0051302
550.070.5804.280.130.832fbqA GO:0000976 GO:0003677 GO:0003700 GO:0005829 GO:0006351 GO:0006355 GO:0044212 GO:0045893 GO:0050714
560.070.5674.490.060.831t33A GO:0003677 GO:0003700 GO:0006351 GO:0006355
570.070.5034.320.080.702guhA GO:0003677 GO:0006351 GO:0006355
580.070.4715.080.130.722dg7A GO:0003677 GO:0006351 GO:0006355


Consensus prediction of GO terms
 
Molecular Function GO:0003677 GO:0001071 GO:0005515
GO-Score 0.85 0.59 0.54
Biological Processes GO:0006355 GO:0010565 GO:0019216 GO:0006631
GO-Score 0.85 0.59 0.59 0.59
Cellular Component
GO-Score

(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.