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I-TASSER results for job id Rv2423

[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
10.36 25 4qnuH GEK Rep, Mult 134,153,154,156,175,176,177,180,201,202,203,219,220,221,223,225,339
20.11 8 1kiaA SAM Rep, Mult 118,122,154,159,175,176,202,219,221,224
30.04 3 1kpgB CO3 Rep, Mult 220,223,251,252,253,302,339
40.01 1 3e7p0 III Rep, Mult 138,141,142,256,257,278,280,283,284,287,292,294,295,296,297,298

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
10.1363lccA0.4733.290.0890.5522.1.1.-154
20.1203bgdA0.4913.400.0890.5782.1.1.67NA
30.0671xxlA0.5063.550.1630.5952.1.1.-NA
40.0672ex4A0.4843.360.1260.5632.1.1.-229
50.0601ky8A0.4994.980.0500.6751.2.1.9NA
60.0603fg0C0.4885.180.0630.6671.2.1.8NA
70.0603ifgA0.4855.250.0990.6671.2.1.16NA
80.0601l1eA0.5503.490.1100.6492.1.1.79NA
90.0602o2pA0.4975.250.0640.6811.5.1.6NA
100.0601uxvA0.5015.210.0530.6871.2.1.9NA
110.0602hg2A0.4795.150.0540.6581.2.1.21,1.2.1.22NA
120.0602opbB0.4853.550.1060.5782.1.1.28154,156,197
130.0601t90A0.4865.010.0620.6521.2.1.18,1.2.1.27215
140.0602fk8A0.5553.660.1200.6642.1.1.-NA
150.0602ve5A0.4884.860.0720.6521.2.1.8NA
160.0603ifh60.4855.200.0990.6671.2.1.16NA
170.0602okcB0.5134.920.0900.6952.1.1.72NA
180.0602ve5H0.4894.940.0790.6581.2.1.8154
190.0602h11B0.4943.340.0860.5782.1.1.67121
200.0602a14A0.4913.560.1300.5812.1.1.49154,156,197,202
210.0601o9jA0.4835.240.0760.6611.2.1.3NA
220.0601kpiA0.5494.030.0960.6672.1.1.79NA
230.0601ej6A0.5054.850.0790.6872.7.7.50154,156,178

(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
00.260.7613.070.100.884qnuA GO:0002098 GO:0006400 GO:0008033 GO:0016300 GO:0016740 GO:0016765 GO:0030488
10.250.7443.280.120.884p7cA GO:0002098 GO:0006400 GO:0008033 GO:0016300 GO:0016740 GO:0016765 GO:0030488
20.140.5503.490.110.651l1eA GO:0005737 GO:0006629 GO:0008168 GO:0008610 GO:0008825 GO:0009405 GO:0016740 GO:0032259 GO:0042783 GO:0046500 GO:0052167 GO:0071768
30.140.6264.510.110.784krhA GO:0008152 GO:0008168 GO:0032259 GO:0046872 GO:0051536 GO:0051539
40.110.5493.980.120.661tpyA GO:0005618 GO:0005737 GO:0005886 GO:0006629 GO:0008168 GO:0008610 GO:0008825 GO:0016740 GO:0032259 GO:0071768
50.110.4722.830.150.533e23A GO:0008152 GO:0008168 GO:0032259 GO:0046872 GO:0051536 GO:0051539
60.110.5373.910.130.663kkzA GO:0046872 GO:0051536 GO:0051539
70.100.4863.820.110.593mggB GO:0008168 GO:0016740 GO:0032259
80.090.4923.770.150.594rsrA GO:0008168 GO:0016740 GO:0032259 GO:0046872 GO:0051536 GO:0051539
90.090.4993.780.140.595je1A GO:0008168 GO:0016740 GO:0032259
100.090.4842.930.140.553d2lC GO:0008168 GO:0016740 GO:0032259
110.080.4723.540.100.553ccfB GO:0008152 GO:0008168 GO:0016740 GO:0030798 GO:0032259
120.070.5543.570.130.664pneB GO:0008152 GO:0008168 GO:0016740 GO:0032259
130.070.5504.100.120.671kpgA GO:0005737 GO:0005886 GO:0006629 GO:0008168 GO:0008610 GO:0008825 GO:0016740 GO:0032259 GO:0046500 GO:0071768
140.070.4994.370.090.631p91A GO:0005737 GO:0006364 GO:0008168 GO:0008270 GO:0008989 GO:0016740 GO:0032259 GO:0046872 GO:0052911 GO:0070475
150.070.4842.830.110.554uw0A GO:0004672 GO:0005524 GO:0006468
160.070.4764.340.140.611nkvC GO:0005737 GO:0008757 GO:0016020 GO:0016021 GO:0032259
170.070.4823.300.150.554kdcA GO:0005829 GO:0006744 GO:0008168 GO:0008425 GO:0008689 GO:0008757 GO:0016740 GO:0032259 GO:0043431 GO:0061542 GO:0102004
180.070.4843.760.130.595bp9A GO:0008168 GO:0016740 GO:0032259


Consensus prediction of GO terms
 
Molecular Function GO:0008757 GO:0016765 GO:0016300
GO-Score 0.47 0.45 0.45
Biological Processes GO:0044038 GO:0071767 GO:0006633 GO:0071766 GO:0002098 GO:0030488
GO-Score 0.47 0.47 0.47 0.47 0.45 0.45
Cellular Component GO:0044424
GO-Score 0.47

(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.