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I-TASSER results for job id Rv3081

[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
10.11 5 1xsnA MG Rep, Mult 290,292
20.04 2 2jcgA CA Rep, Mult 307,311
30.04 2 1vd5A GLY Rep, Mult 353,370
40.02 1 5ezmA MPG Rep, Mult 93,96
50.02 1 4kl1A PCG Rep, Mult 343,344
60.02 1 4d2eC 78M Rep, Mult 257,261
70.02 1 1oh6B QNA Rep, Mult 256,266,270
80.02 1 4il6R HEM Rep, Mult 97,101
90.02 1 1r3nF BIB Rep, Mult 194,275
100.02 1 4ej7A CA Rep, Mult 321,366
110.02 1 5ezmA MPG Rep, Mult 87,90
120.02 1 1r85A ZN Rep, Mult 4,366
130.02 1 3c46A 2HP Rep, Mult 282,286,287,288,289
140.02 1 2o013 CLA Rep, Mult 254,257
150.02 1 1y10C CA Rep, Mult 275,290
160.02 1 2ypaA NUC Rep, Mult 94,95,98
170.02 1 1bcpC ATP Rep, Mult 221,222

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
10.0602j5wA0.3767.350.0380.6531.16.3.1NA
20.0602pffB0.3867.140.0530.6532.3.1.86265
30.0601l8aA0.3447.020.0380.5801.2.4.1NA
40.0603lxuX0.3577.400.0520.6313.4.14.10258
50.0603b8eC0.3607.010.0390.5973.6.3.9NA
60.0602qtcB0.3516.980.0440.5851.2.4.1274
70.0601eulA0.3046.810.0380.4903.6.3.8NA
80.0603ffzA0.4277.180.0320.7263.4.24.69NA
90.0601bxrA0.3756.800.0500.6076.3.5.5NA
100.0602x38A0.3666.740.0370.5872.7.1.153257
110.0602dqmA0.3536.700.0440.5633.4.11.2NA
120.0601mswD0.3407.510.0540.6072.7.7.6NA
130.0603ecqB0.3597.640.0350.6463.2.1.97NA
140.0603ixzA0.3626.850.0500.5923.6.3.10NA
150.0603hkzJ0.3756.810.0470.6092.7.7.6226,254
160.0602rd0A0.3656.740.0460.5872.7.1.153NA
170.0603c46B0.3817.070.0510.6412.7.7.6312
180.0602pdaA0.2977.780.0560.5561.2.7.1274,295
190.0601ej6A0.4076.720.0510.6552.7.7.50NA

(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
00.060.4277.180.030.733ffzA GO:0004222 GO:0005576 GO:0006508 GO:0008233 GO:0008237 GO:0008270 GO:0008320 GO:0009405 GO:0016020 GO:0016021 GO:0016787 GO:0020002 GO:0030430 GO:0033644 GO:0044156 GO:0044164 GO:0044221 GO:0044231 GO:0046872 GO:0050827 GO:0051609 GO:0071806
10.060.3207.850.040.591m1cA GO:0019012 GO:0019028
20.060.3307.470.030.583wsyA GO:0000042 GO:0001540 GO:0004888 GO:0005576 GO:0005615 GO:0005641 GO:0005768 GO:0005769 GO:0005783 GO:0005794 GO:0005802 GO:0005887 GO:0006605 GO:0006622 GO:0006629 GO:0006810 GO:0006869 GO:0006892 GO:0006897 GO:0006898 GO:0007165 GO:0008202 GO:0008203 GO:0014910 GO:0016020 GO:0016021 GO:0030169 GO:0030306 GO:0031985 GO:0032091 GO:0032460 GO:0034362 GO:0043407 GO:0045053 GO:0045732 GO:0050768 GO:0051604 GO:0055037 GO:0070062 GO:0070863 GO:1901215 GO:1902430 GO:1902771 GO:1902948 GO:1902953 GO:1902955 GO:1902960 GO:1902963 GO:1902966 GO:1902997 GO:2001137
30.060.3296.880.030.543cfoA GO:0000166 GO:0003676 GO:0003677 GO:0003887 GO:0004518 GO:0004527 GO:0006260 GO:0008408 GO:0016740 GO:0016779 GO:0016787 GO:0039693 GO:0071897 GO:0090305
40.060.3217.310.030.553v0aB GO:0004222 GO:0005576 GO:0006508 GO:0009405 GO:0050827 GO:0051609
50.060.2887.330.050.493v0aA GO:0004222 GO:0005576 GO:0006508 GO:0008233 GO:0008237 GO:0008270 GO:0008320 GO:0009405 GO:0016020 GO:0016021 GO:0016787 GO:0020002 GO:0030430 GO:0033644 GO:0044156 GO:0044164 GO:0044221 GO:0044231 GO:0046872 GO:0050827 GO:0051609 GO:0071806
60.060.3177.130.030.543vuoA GO:0004222 GO:0005576 GO:0006508 GO:0009405 GO:0050827 GO:0051609
70.060.3277.120.030.555bqnA GO:0004222 GO:0005576 GO:0006508 GO:0008233 GO:0008237 GO:0008270 GO:0008320 GO:0009405 GO:0016020 GO:0016021 GO:0016787 GO:0020002 GO:0030430 GO:0033644 GO:0044156 GO:0044164 GO:0044221 GO:0044231 GO:0046872 GO:0050827 GO:0051609 GO:0071806
80.060.3087.540.050.542np0A GO:0004222 GO:0005576 GO:0006508 GO:0008233 GO:0008237 GO:0008270 GO:0008320 GO:0009405 GO:0016020 GO:0016021 GO:0016787 GO:0020002 GO:0030430 GO:0033644 GO:0044156 GO:0044164 GO:0044221 GO:0044231 GO:0046872 GO:0050827 GO:0051609 GO:0071806
90.060.2957.250.040.505d0uA GO:0000166 GO:0003676 GO:0004386 GO:0005524 GO:0008026 GO:0016787
100.060.2597.690.040.471amuA GO:0000166 GO:0003824 GO:0005524 GO:0008152 GO:0016853 GO:0016874 GO:0017000 GO:0047462
110.060.3196.640.060.515dfaA GO:0004565 GO:0005975 GO:0006012 GO:0008152 GO:0009341 GO:0016787 GO:0016798 GO:0046872
120.060.2856.760.030.461z7hA GO:0004222 GO:0005576 GO:0005829 GO:0005886 GO:0006508 GO:0008233 GO:0008237 GO:0008270 GO:0008320 GO:0009405 GO:0016787 GO:0030666 GO:0030669 GO:0046872 GO:0046929 GO:0050827 GO:0051609 GO:0071806
130.060.2816.680.040.451zkxB GO:0004222 GO:0005576 GO:0006508 GO:0008233 GO:0008237 GO:0008270 GO:0008320 GO:0009405 GO:0016020 GO:0016021 GO:0016787 GO:0020002 GO:0030430 GO:0033644 GO:0044156 GO:0044164 GO:0044221 GO:0044231 GO:0046872 GO:0050827 GO:0051609 GO:0071806
140.060.2836.510.030.441zb7A GO:0004222 GO:0005576 GO:0006508 GO:0008233 GO:0008237 GO:0008270 GO:0008320 GO:0009405 GO:0016787 GO:0046872 GO:0050827 GO:0051609 GO:0071806
150.060.3097.230.050.534zcfC GO:0003677 GO:0004519 GO:0005524 GO:0016787 GO:0090305
160.060.2686.850.040.443fieA GO:0004222 GO:0005576 GO:0006508 GO:0008233 GO:0008237 GO:0008270 GO:0008320 GO:0009405 GO:0016020 GO:0016021 GO:0016787 GO:0020002 GO:0030430 GO:0033644 GO:0044156 GO:0044164 GO:0044221 GO:0044231 GO:0046872 GO:0050827 GO:0051609 GO:0071806
170.060.2657.500.050.464bjpA GO:0008658 GO:0008955 GO:0016020 GO:0016021 GO:0016740 GO:0016757
180.060.2776.940.020.452imcB GO:0004222 GO:0005576 GO:0006508 GO:0008233 GO:0008237 GO:0008270 GO:0008320 GO:0009405 GO:0016020 GO:0016021 GO:0016787 GO:0020002 GO:0030430 GO:0033644 GO:0044156 GO:0044164 GO:0044221 GO:0044231 GO:0046872 GO:0050827 GO:0051609 GO:0071806


Consensus prediction of GO terms
 
Molecular Function GO:0050827 GO:0004222 GO:0008320 GO:0000166 GO:0003677 GO:0004888 GO:0003887 GO:0030306 GO:0001540 GO:0030169 GO:0008408 GO:0008270
GO-Score 0.12 0.12 0.06 0.06 0.06 0.06 0.06 0.06 0.06 0.06 0.06 0.06
Biological Processes GO:0009405 GO:0051609 GO:0006869 GO:0006898 GO:0006622 GO:1902997 GO:0000042 GO:0045732 GO:0006892 GO:0045053 GO:1902955 GO:0051604 GO:1902963 GO:1902430 GO:0071806 GO:1902953 GO:0071897 GO:0032091 GO:0008203 GO:2001137 GO:1902960 GO:0043407 GO:1902771 GO:1901215 GO:1902966 GO:0070863 GO:0032460 GO:0050768 GO:0014910 GO:0039693 GO:1902948 GO:0090305
GO-Score 0.12 0.12 0.06 0.06 0.06 0.06 0.06 0.06 0.06 0.06 0.06 0.06 0.06 0.06 0.06 0.06 0.06 0.06 0.06 0.06 0.06 0.06 0.06 0.06 0.06 0.06 0.06 0.06 0.06 0.06 0.06 0.06
Cellular Component GO:0044231 GO:0005802 GO:0005887 GO:0070062 GO:0034362 GO:0019028 GO:0044164 GO:0044156 GO:0005783 GO:0031985 GO:0055037 GO:0005641 GO:0005769
GO-Score 0.06 0.06 0.06 0.06 0.06 0.06 0.06 0.06 0.06 0.06 0.06 0.06 0.06

(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.