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I-TASSER results for job id Rv2542

[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
10.22 11 3d5eA DEP Rep, Mult 195,196,286,287,288,314,381
20.12 6 2ripA UUU Rep, Mult 177,178,179,234,235,236
30.04 2 1yahB EEE Rep, Mult 238,287
40.02 1 1htwA MG Rep, Mult 181,182
50.02 1 3proC AES Rep, Mult 323,324
60.02 1 2o01H CLA Rep, Mult 285,292
70.02 1 1r3nF BIB Rep, Mult 201,294
80.02 1 3jskM FE2 Rep, Mult 339,340
90.02 1 2vn4A MAN Rep, Mult 369,370

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
10.1172jbwD0.6902.700.0900.7693.7.1.-287
20.0661jjiA0.5054.290.0740.6303.1.1.1NA
30.0602o7rA0.4913.820.1070.5933.1.1.1NA
40.0602c7bA0.4803.930.1020.5763.1.1.1197,291
50.0602bklB0.5544.340.0640.6973.4.21.26NA
60.0601ivyA0.4724.530.0670.5883.4.16.5NA
70.0602o7vA0.4923.810.1070.5933.4.23.16195,241,287
80.0601z68A0.5464.930.0680.7223.4.21.-NA
90.0602qr5A0.5614.220.0830.6953.4.19.1NA
100.0601crlA0.4625.010.1070.6033.1.1.3NA
110.0602veoB0.4954.460.0770.6253.1.1.3297
120.0601orvA0.5455.040.0650.7273.4.14.5197
130.0601yr2A0.5315.180.0770.6973.4.21.26287,380
140.0601ac5A0.4744.400.0440.5863.4.16.6NA
150.0601lnsA0.4733.550.0750.5563.4.14.11NA
160.0603fcyA0.4673.620.0750.5533.1.1.41NA
170.0601l7aA0.4713.880.0890.5633.1.1.72,3.1.1.41NA
180.0601qz3A0.4944.280.0830.6103.1.1.1NA
190.0603ga7A0.4834.280.0690.6033.1.1.-NA
200.0603fakA0.4684.440.1070.5933.1.1.-NA
210.0603fvrA0.4713.880.1000.5633.1.1.6NA

(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
00.200.7042.350.080.772jbwB GO:0009820 GO:0016787 GO:0019608
10.120.4583.770.090.543hjuA GO:0004622 GO:0005654 GO:0005737 GO:0005789 GO:0005829 GO:0005886 GO:0006629 GO:0006631 GO:0006633 GO:0006954 GO:0009966 GO:0016020 GO:0016042 GO:0016787 GO:0019369 GO:0019433 GO:0019898 GO:0036155 GO:0042803 GO:0046464 GO:0047372 GO:0050727 GO:0051930 GO:0052689 GO:2000124
20.090.6863.030.070.783fnbA GO:0004252 GO:0006508
30.070.5524.480.050.704hxgF GO:0006508 GO:0008236 GO:0046872
40.070.5375.000.070.714wjlB GO:0005886 GO:0006508 GO:0008236 GO:0008239 GO:0015459 GO:0016020 GO:0016021 GO:0072659 GO:0090004 GO:1901379
50.070.5334.820.060.702d5lA GO:0004177 GO:0006508 GO:0008233 GO:0008236 GO:0016787
60.070.5315.070.060.714q1vA GO:0006508 GO:0008236 GO:0016787 GO:0046872
70.070.4604.480.040.581cqzB GO:0000287 GO:0003824 GO:0004301 GO:0005102 GO:0005737 GO:0005777 GO:0005829 GO:0006629 GO:0008152 GO:0009636 GO:0010628 GO:0015643 GO:0016311 GO:0016787 GO:0016791 GO:0019439 GO:0033885 GO:0042577 GO:0042632 GO:0042803 GO:0046272 GO:0046839 GO:0046872 GO:0070062 GO:0090181
80.070.4604.480.050.584haiA GO:0000287 GO:0003824 GO:0004301 GO:0005102 GO:0005737 GO:0005777 GO:0005829 GO:0006629 GO:0006805 GO:0006874 GO:0006954 GO:0008152 GO:0008217 GO:0009636 GO:0010628 GO:0015643 GO:0016311 GO:0016787 GO:0016791 GO:0017144 GO:0019373 GO:0019439 GO:0033885 GO:0042577 GO:0042632 GO:0042803 GO:0045909 GO:0046272 GO:0046839 GO:0046872 GO:0070062 GO:0072593 GO:0090181
90.070.4534.550.050.575aljA GO:0000287 GO:0003824 GO:0004301 GO:0005102 GO:0005737 GO:0005777 GO:0005829 GO:0006629 GO:0006805 GO:0006874 GO:0006954 GO:0008152 GO:0008217 GO:0009636 GO:0010628 GO:0015643 GO:0016311 GO:0016787 GO:0016791 GO:0017144 GO:0019373 GO:0019439 GO:0033885 GO:0042577 GO:0042632 GO:0042803 GO:0045909 GO:0046272 GO:0046839 GO:0046872 GO:0070062 GO:0072593 GO:0090181
100.070.4513.720.110.532vf2A GO:0005618 GO:0005886 GO:0006629 GO:0006694 GO:0016042 GO:0016787 GO:0018774 GO:0019439 GO:0034820 GO:0044117 GO:0102296
110.070.4673.620.070.553fcyA
120.060.4483.450.110.522ocgA GO:0005739 GO:0005741 GO:0006520 GO:0006805 GO:0009636 GO:0016787 GO:0047658 GO:0070062
130.060.4193.490.120.481j1iA GO:0016787
140.060.3922.910.130.443trdA GO:0016787
150.060.3722.710.130.414eb0A GO:0003847 GO:0016042 GO:0016787 GO:0050525
160.060.3255.740.060.483bv6B GO:0046872
170.060.3196.880.060.531bzlA GO:0005737 GO:0015036 GO:0015042 GO:0016491 GO:0016668 GO:0045454 GO:0050660 GO:0055114
180.060.2906.700.030.483f70A GO:0005634 GO:0005654 GO:0006351 GO:0006355 GO:0008270 GO:0016568 GO:0016925 GO:0035064 GO:0042393 GO:0046872


Consensus prediction of GO terms
 
Molecular Function GO:0003824
GO-Score 0.42
Biological Processes GO:0019538 GO:0072526 GO:0018933 GO:0009822
GO-Score 0.42 0.41 0.41 0.41
Cellular Component GO:0071944
GO-Score 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.