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I-TASSER results for job id Rv0059

[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 5 4x1iD LOC Rep, Mult 73,79,81,85,86,89,90,176,178,180,199
20.10 5 5ca0D LXL Rep, Mult 28,30,69,70,72,73,81,82,83,85,86,89,90,178,179,180
30.06 3 3hkdB N16 Rep, Mult 3,8,28,30,69,70,73,83,86,90,178,199
40.04 2 2fhxB ZN Rep, Mult 24,30,105
50.02 1 3kvyA UUU Rep, Mult 30,94
60.02 1 1xqaA MG Rep, Mult 30,57
70.02 1 1f66C MN Rep, Mult 30,33
80.02 1 1l5yA BF2 Rep, Mult 64,67
90.02 1 1gybA III Rep, Mult 159,226
100.02 1 2ih9B 5AX Rep, Mult 30,44
110.02 1 3du7D HOS Rep, Mult 42,51,52,53,55
120.02 1 3hkeB T13 Rep, Mult 72,76,77,78,182,183
130.02 1 2qqwA ZN Rep, Mult 33,35
140.02 1 3rphA AMP Rep, Mult 189,191,198
150.02 1 3t91A MN Rep, Mult 136,172

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
10.0602np0A0.4305.640.0280.7223.4.24.69NA
20.0603ikmB0.4105.650.0770.7042.7.7.7NA
30.0601adjA0.4405.750.0480.7486.1.1.21NA
40.0601nj8D0.4355.710.0210.7706.1.1.156,208
50.0602j3lB0.4525.730.0300.7616.1.1.15NA
60.0601rm6A0.4016.490.0570.7561.3.99.20NA
70.0602zt5A0.4405.880.0400.7746.1.1.14NA
80.0602ftyA0.4275.170.0240.6613.5.2.2NA
90.0603ikmC0.4275.880.0760.7522.7.7.7NA
100.0602g4cA0.4265.770.0710.7482.7.7.7NA
110.0603errA0.4265.690.0520.7266.1.1.1149
120.0601sesA0.4255.810.0410.7356.1.1.11127,137,147
130.0601e1hD0.2284.290.0180.3133.4.24.69NA
140.0602etfB0.4125.620.0340.6873.4.24.69201
150.0601zkxB0.4065.550.0300.7003.4.24.69NA
160.0601qe0B0.4285.590.0590.7096.1.1.21NA
170.0601kmmC0.4345.730.0750.7446.1.1.21NA
180.0601nj1A0.4305.500.0320.7306.1.1.15NA
190.0601ogyI0.4265.490.0860.7001.7.99.4NA

(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
00.220.9181.850.100.995flzC GO:0000166 GO:0000928 GO:0000930 GO:0003924 GO:0005200 GO:0005525 GO:0005634 GO:0005737 GO:0005816 GO:0005822 GO:0005824 GO:0005856 GO:0005874 GO:0007017 GO:0007020 GO:0030472 GO:0031122 GO:2000767
10.160.7903.220.060.964i4tA GO:0000166 GO:0000226 GO:0003725 GO:0003924 GO:0005200 GO:0005525 GO:0005737 GO:0005856 GO:0005874 GO:0005881 GO:0007017 GO:0031625 GO:0043209 GO:0070062 GO:0071353
20.160.7743.050.060.933cb2A GO:0000086 GO:0000166 GO:0000212 GO:0000226 GO:0000242 GO:0000794 GO:0000930 GO:0003924 GO:0005200 GO:0005525 GO:0005737 GO:0005813 GO:0005814 GO:0005815 GO:0005827 GO:0005829 GO:0005856 GO:0005874 GO:0005876 GO:0005881 GO:0005929 GO:0007017 GO:0007020 GO:0031122 GO:0031252 GO:0031513 GO:0036064 GO:0045177 GO:0055037
30.160.7702.980.070.932btqA GO:0000166 GO:0003924 GO:0005200 GO:0005525 GO:0005874 GO:0007017
40.150.7663.060.070.934ffbB GO:0000070 GO:0000166 GO:0003924 GO:0005200 GO:0005525 GO:0005737 GO:0005816 GO:0005828 GO:0005856 GO:0005874 GO:0005880 GO:0005881 GO:0007017 GO:0030473 GO:0045143 GO:0045298 GO:0046677
50.150.7843.200.040.954ffbA GO:0000070 GO:0000166 GO:0003924 GO:0005200 GO:0005525 GO:0005737 GO:0005816 GO:0005827 GO:0005828 GO:0005856 GO:0005874 GO:0005880 GO:0005881 GO:0007017 GO:0030473 GO:0034399 GO:0045143 GO:0045298
60.150.7733.040.060.954eb6B GO:0000166 GO:0003924 GO:0005200 GO:0005525 GO:0005737 GO:0005856 GO:0005874 GO:0007017
70.120.7223.390.050.902btqB GO:0000166 GO:0003924 GO:0005200 GO:0005525 GO:0005874 GO:0007017
80.090.6553.580.040.843zidA GO:0000166 GO:0003924 GO:0005525 GO:0005737 GO:0008360
90.070.6293.490.070.804b45A GO:0000166 GO:0003924 GO:0005525 GO:0005737 GO:0008360
100.070.5114.220.060.724xcqA GO:0003924 GO:0005525 GO:0007017
110.060.3385.840.050.585cxxB GO:0016787 GO:0030600
120.060.3576.080.060.662wvzB GO:0003824 GO:0005975 GO:0030246 GO:0046872
130.060.3665.480.030.601c9uB GO:0003824 GO:0005975 GO:0008876 GO:0016491 GO:0016901 GO:0046872 GO:0048038 GO:0055114
140.060.3026.230.030.542vzyC GO:0006104 GO:0006474 GO:0008080 GO:0016740 GO:0016746
150.060.2975.070.040.471o60A GO:0003824 GO:0005737 GO:0008152 GO:0008676 GO:0009058 GO:0009103 GO:0016740 GO:0019294
160.060.3296.170.070.573w5bA GO:0000166 GO:0005388 GO:0005509 GO:0005524 GO:0005783 GO:0005789 GO:0005793 GO:0006810 GO:0006811 GO:0006816 GO:0006942 GO:0016020 GO:0016021 GO:0016529 GO:0016787 GO:0031448 GO:0031673 GO:0031674 GO:0033017 GO:0045988 GO:0046872 GO:0048471 GO:0070588
170.060.2516.570.050.482d2fA GO:0000166 GO:0005524 GO:0006810 GO:0016887 GO:0046872
180.060.3016.330.070.553ch0A GO:0006629 GO:0008081 GO:0008889 GO:0016787
190.060.2755.580.100.461jlvA GO:0004364 GO:0016740


Consensus prediction of GO terms
 
Molecular Function GO:0005200 GO:0005525 GO:0003924 GO:0044389 GO:0003723
GO-Score 0.60 0.60 0.60 0.32 0.32
Biological Processes GO:2000765 GO:0007052 GO:0045727 GO:0007020 GO:0031122 GO:0071345 GO:0070670 GO:0044772 GO:0044839 GO:0007127 GO:0045132 GO:0007067 GO:0007097 GO:0072384 GO:0000819
GO-Score 0.43 0.43 0.43 0.34 0.34 0.32 0.32 0.31 0.31 0.30 0.30 0.30 0.30 0.30 0.30
Cellular Component GO:0008275 GO:0005881 GO:0005816 GO:1903561 GO:0031988 GO:0044441 GO:0000228 GO:0005768 GO:0000793 GO:0072372
GO-Score 0.43 0.40 0.34 0.32 0.32 0.31 0.31 0.31 0.31 0.31

(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.