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I-TASSER results for job id Rv1697

[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
10.32 32 4pfjA ADN Rep, Mult 20,21,23,25,26,91,126,127,151,277,336,339,343,344,345,350,353,354
20.10 11 1v8bA NAD Rep, Mult 127,128,129,152,156,186,188,189,190,210,211,212,215,251,252,253,254,275,276,277,336,338,345
30.05 5 3ihkA MG Rep, Mult 232,234
40.02 2 1s2oA MG Rep, Mult 42,47,232
50.01 1 3ztyB GD Rep, Mult 45,47,232,237
60.01 1 3lm8C VIB Rep, Mult 254,278
70.01 1 2btdA MG Rep, Mult 232,254,299

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
10.1103gvpA0.7353.630.1080.8883.3.1.1NA
20.1073ce6A0.7823.310.1110.9113.3.1.1127,251,339,342
30.1071v8bC0.7863.250.1090.9113.3.1.1128,255,281
40.0812dbqA0.5264.570.1070.6901.1.1.26NA
50.0693ba1A0.5284.450.0790.6871.1.1.237NA
60.0662dbrB0.5264.580.1070.6901.1.1.26163
70.0662j6iA0.5494.630.0810.7201.2.1.2NA
80.0662fssA0.5494.690.0810.7231.2.1.2NA
90.0662cukA0.5154.690.1240.6791.1.1.-NA
100.0661xdwA0.5224.590.0690.6841.1.1.-NA
110.0663ga0A0.5214.540.0730.6841.1.1.-NA
120.0663n7uA0.5344.680.1150.7051.2.1.2251,257
130.0662dldA0.5035.000.0850.6841.1.1.28NA
140.0661dxyA0.4944.770.0670.6641.1.1.-191
150.0601a7aA0.7743.010.0970.8883.3.1.1199
160.0602vhyB0.4684.680.0850.6061.4.1.1186
170.0602g76A0.4884.790.0680.6511.1.1.95NA
180.0601v8bA0.7853.260.1090.9113.3.1.1194
190.0602vhxE0.5404.810.0930.7131.4.1.1NA
200.0603n58A0.7773.120.0990.8963.3.1.1NA
210.0601pjbA0.5374.720.0820.7001.4.1.1NA
220.0603h9uC0.7732.990.1090.8853.3.1.1199
230.0602eklA0.4855.000.0810.6621.1.1.95204
240.0601j49A0.5004.840.0910.6721.1.1.28NA
250.0601f8gA0.5254.990.0720.7101.6.1.2NA
260.0602gcgA0.5284.560.0920.6901.1.1.81,1.1.1.79NA
270.0603d64A0.7293.810.1230.8933.3.1.1NA
280.0602vhwE0.5394.830.0930.7131.4.1.1160,186
290.0603d64B0.7363.890.1140.9033.3.1.1251
300.0601e5lA0.4606.220.0840.7071.5.1.10128
310.0603gg9A0.5544.330.0780.7071.1.1.95NA
320.0603g1uC0.7743.030.1030.8883.3.1.1NA
330.0601gdhA0.5214.690.0910.6951.1.1.29187

(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
00.220.7743.030.100.893g1uC GO:0000166 GO:0004013 GO:0005829 GO:0006730 GO:0016787 GO:0033353
10.210.7833.290.110.913ondB GO:0004013 GO:0006730 GO:0016787
20.200.7853.260.110.911v8bA GO:0004013 GO:0005829 GO:0006730 GO:0016787 GO:0033353
30.190.7473.750.090.903n58B GO:0004013 GO:0005737 GO:0006730 GO:0016787
40.190.7293.810.120.893d64A GO:0004013 GO:0005737 GO:0006730 GO:0016787
50.190.7353.630.110.893gvpA GO:0004013 GO:0005737 GO:0005783 GO:0005829 GO:0006730 GO:0016787 GO:0033353 GO:0043005 GO:0043231
60.160.7932.960.110.903x2fA GO:0004013 GO:0005737 GO:0005829 GO:0006730 GO:0016787 GO:0033353
70.160.7743.010.100.891a7aA GO:0000096 GO:0001666 GO:0002439 GO:0004013 GO:0005634 GO:0005737 GO:0005829 GO:0006730 GO:0007584 GO:0016787 GO:0019510 GO:0030554 GO:0032259 GO:0033353 GO:0042470 GO:0042745 GO:0042802 GO:0043005 GO:0051287 GO:0070062 GO:0071268
80.150.7793.390.120.915jpiA GO:0004013 GO:0006730 GO:0016787
90.150.7823.310.110.913ce6A GO:0004013 GO:0005576 GO:0005618 GO:0005737 GO:0005829 GO:0005886 GO:0006730 GO:0009087 GO:0016787 GO:0033353 GO:0040007 GO:0046085 GO:0070403
100.140.7732.990.110.893h9uC GO:0000166 GO:0004013 GO:0005829 GO:0006730 GO:0016787 GO:0033353
110.110.5264.570.110.692dbqA GO:0005737 GO:0008152 GO:0016491 GO:0016616 GO:0047964 GO:0051287 GO:0055114
120.070.5214.680.110.695aowA GO:0005737 GO:0008152 GO:0016491 GO:0016616 GO:0047964 GO:0051287 GO:0055114
130.070.5224.590.070.681xdwA
140.070.5394.830.090.712vhwE GO:0000166 GO:0000286 GO:0001666 GO:0005576 GO:0005618 GO:0005829 GO:0005886 GO:0006524 GO:0016491 GO:0042853 GO:0046872 GO:0055114
150.070.5264.620.080.693wwzB GO:0008152 GO:0008720 GO:0016491 GO:0016616 GO:0051287 GO:0055114
160.070.5194.740.120.695aovA GO:0005737 GO:0008152 GO:0016491 GO:0016616 GO:0047964 GO:0051287 GO:0055114
170.070.5324.830.110.704zgsA GO:0008152 GO:0016491 GO:0016616 GO:0051287 GO:0055114
180.070.5004.840.090.671j49A GO:0008152 GO:0008720 GO:0016491 GO:0016616 GO:0051287 GO:0055114
190.070.5035.000.090.682dldA GO:0008152 GO:0008720 GO:0016491 GO:0016616 GO:0051287 GO:0055114
200.070.4994.460.070.643d4oB
210.070.4855.000.080.662eklA GO:0000166 GO:0004617 GO:0008152 GO:0016491 GO:0016616 GO:0051287 GO:0055114


Consensus prediction of GO terms
 
Molecular Function GO:0004013 GO:0036094 GO:1901265
GO-Score 0.68 0.43 0.43
Biological Processes GO:0006730 GO:0033353
GO-Score 0.68 0.38
Cellular Component GO:0005829
GO-Score 0.38

(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.