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I-TASSER results for job id Rv3802c

[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
10.21 9 3deaA HZH Rep, Mult 82,83,142,175,176,270
20.09 3 1oxmA TC4 Rep, Mult 83,84,174,175,176,294,299,301
30.07 3 1u8eA UUU Rep, Mult 161,164,167,168,169
40.07 3 2bgnB UUU Rep, Mult 124,126,145,150,153
50.02 1 2buaC UUU Rep, Mult 143,147,183,249
60.02 1 3esaA NXC Rep, Mult 82,83,175,176,275,277,283
70.02 1 2ripA UUU Rep, Mult 200,201,202

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
10.4151bs9A0.5132.990.1930.5833.1.1.7283,175,176,268,299
20.3173dcnA0.4703.180.1780.5483.1.1.74175,176,268,299
30.0722czqA0.5152.710.2300.5773.1.1.-83,175,176,268,299
40.0673gbsA0.4683.000.1930.5393.1.1.74175,176,268,299
50.0601hlgB0.4914.560.0890.6403.1.1.3155
60.0601hlgA0.4914.640.0890.6463.1.1.3NA
70.0601r9mB0.5345.260.0690.7503.4.14.5NA
80.0602fj0A0.4845.250.0690.6763.1.1.1NA
90.0602ecfA0.5425.200.0600.7593.4.14.5268,299
100.0603esbA0.4823.220.2110.5623.1.1.74175,176,268
110.0602c7bA0.4834.720.0870.6433.1.1.179
120.0602qr5A0.5554.910.0940.7563.4.19.171
130.0602o7rA0.4825.100.0970.6613.1.1.1NA
140.0601k8qA0.4924.840.0870.6613.1.1.3175,176
150.0601crlA0.4965.390.0600.6913.1.1.3NA
160.0601qz3A0.4955.040.1090.6843.1.1.179
170.0602jbwD0.5254.800.0940.6963.7.1.-175
180.0601cleA0.4965.350.0630.6883.1.1.3NA
190.0601gz7C0.5035.340.0850.6993.1.1.3190,201
200.0603hlkB0.4824.600.0790.6373.1.2.2156
210.0601z68A0.5355.350.0730.7473.4.21.-79
220.0603ga7A0.4884.790.0840.6553.1.1.-NA

(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
00.530.7710.960.720.783ajaB GO:0008152 GO:0016020 GO:0016021 GO:0016787
10.280.5102.960.210.581qozA GO:0000272 GO:0004553 GO:0005576 GO:0005975 GO:0008152 GO:0016787 GO:0030245 GO:0030248 GO:0045493 GO:0046555 GO:0052689
20.260.4703.180.210.554oyyC GO:0005576 GO:0008152 GO:0016787 GO:0050525 GO:0052689
30.240.5132.990.190.581bs9A GO:0000272 GO:0005576 GO:0005975 GO:0008152 GO:0016787 GO:0030245 GO:0045493 GO:0046555 GO:0052689
40.210.4823.220.210.563esbA GO:0005576 GO:0008152 GO:0016787 GO:0050525 GO:0052689
50.210.4683.000.190.543gbsA GO:0005576 GO:0008152 GO:0016042 GO:0016787 GO:0050525 GO:0052689
60.200.5263.760.170.654psdA GO:0005576 GO:0008152 GO:0016787 GO:0050525 GO:0052689
70.180.4833.210.230.565ajhA GO:0005576 GO:0008152 GO:0016787 GO:0050525 GO:0052689
80.170.4703.180.180.553dcnA GO:0005576 GO:0008152 GO:0009405 GO:0016787 GO:0050525 GO:0052689
90.150.4734.940.060.633f98A GO:0003847 GO:0005543 GO:0005576 GO:0005615 GO:0005737 GO:0006629 GO:0016042 GO:0016787 GO:0016788 GO:0034362 GO:0034374 GO:0034440 GO:0034441 GO:0047499 GO:0050729 GO:0090026
100.090.5465.240.070.761xfdA GO:0005886 GO:0006508 GO:0008076 GO:0008236 GO:0008239 GO:0009986 GO:0015459 GO:0016020 GO:0016021 GO:0043025 GO:0043268 GO:0070062 GO:0072659 GO:1901379
110.070.5273.150.130.613hc7A GO:0008152 GO:0016787
120.070.5525.230.040.774hxgF GO:0006508 GO:0008236 GO:0046872
130.070.5475.440.050.784hvtA GO:0004252 GO:0006508 GO:0008236 GO:0016787 GO:0070008
140.070.5445.370.060.773munA GO:0004252 GO:0006508 GO:0008236 GO:0070008
150.070.5435.290.070.762bklB GO:0004252 GO:0006508 GO:0008236 GO:0070008
160.070.5235.060.070.723fnbA GO:0004252 GO:0006508
170.070.5295.320.070.744q1vA GO:0006508 GO:0008236 GO:0016787 GO:0046872
180.070.5152.710.230.582czqA GO:0008152 GO:0016787
190.070.4944.900.070.663dohA GO:0002084 GO:0005737 GO:0008474 GO:0016787 GO:0052689
200.070.4735.520.070.683bl8A GO:0001966 GO:0002087 GO:0004872 GO:0005615 GO:0005886 GO:0005887 GO:0007155 GO:0007158 GO:0007416 GO:0007630 GO:0009986 GO:0016020 GO:0016021 GO:0019233 GO:0030054 GO:0032024 GO:0032230 GO:0035176 GO:0035418 GO:0035641 GO:0042043 GO:0042734 GO:0045202 GO:0045211 GO:0050804 GO:0050808 GO:0050839 GO:0050885 GO:0051965 GO:0051968 GO:0052689 GO:0060076 GO:0060077 GO:0072553 GO:0097104 GO:0097105 GO:0097116 GO:0097119 GO:0097151 GO:1902474 GO:1904862 GO:2000311 GO:2000463 GO:2000809
210.070.4964.660.070.654e15B GO:0004061 GO:0006569 GO:0008152 GO:0016272 GO:0016787 GO:0019441
220.070.4755.270.060.673biwA GO:0002087 GO:0004872 GO:0005615 GO:0005794 GO:0005829 GO:0005886 GO:0005887 GO:0006605 GO:0007155 GO:0007157 GO:0007158 GO:0007399 GO:0007416 GO:0009897 GO:0009986 GO:0010841 GO:0014069 GO:0016020 GO:0016021 GO:0016080 GO:0016339 GO:0017146 GO:0030054 GO:0030165 GO:0030425 GO:0031175 GO:0032230 GO:0032433 GO:0035418 GO:0042043 GO:0043197 GO:0043198 GO:0045161 GO:0045184 GO:0045202 GO:0045211 GO:0045664 GO:0046983 GO:0048489 GO:0048511 GO:0048789 GO:0050804 GO:0050808 GO:0050839 GO:0051260 GO:0051290 GO:0051491 GO:0051965 GO:0051968 GO:0052689 GO:0060076 GO:0060080 GO:0060291 GO:0060999 GO:0061002 GO:0072553 GO:0097091 GO:0097104 GO:0097105 GO:0097110 GO:0097113 GO:0097114 GO:0097115 GO:0097119 GO:0097120 GO:0098793 GO:1900029 GO:1900244 GO:1902474 GO:1902533 GO:2000302 GO:2000310 GO:2000311 GO:2000463 GO:2000809
230.070.4735.460.050.683vkfA GO:0002087 GO:0004872 GO:0005615 GO:0005794 GO:0005829 GO:0005886 GO:0005887 GO:0006605 GO:0007155 GO:0007157 GO:0007158 GO:0007399 GO:0007416 GO:0009897 GO:0009986 GO:0010841 GO:0014069 GO:0016020 GO:0016021 GO:0016080 GO:0016339 GO:0017146 GO:0030054 GO:0030165 GO:0030425 GO:0031175 GO:0032230 GO:0032433 GO:0035418 GO:0042043 GO:0043197 GO:0043198 GO:0045161 GO:0045184 GO:0045202 GO:0045211 GO:0045664 GO:0046983 GO:0048489 GO:0048511 GO:0048789 GO:0050804 GO:0050808 GO:0050839 GO:0051260 GO:0051290 GO:0051491 GO:0051965 GO:0051968 GO:0052689 GO:0060076 GO:0060080 GO:0060291 GO:0060999 GO:0061002 GO:0072553 GO:0097091 GO:0097104 GO:0097105 GO:0097110 GO:0097113 GO:0097114 GO:0097115 GO:0097119 GO:0097120 GO:0098793 GO:1900029 GO:1900244 GO:1902474 GO:1902533 GO:2000302 GO:2000310 GO:2000311 GO:2000463 GO:2000809


Consensus prediction of GO terms
 
Molecular Function GO:0016798 GO:0030247 GO:0046555 GO:0050525
GO-Score 0.56 0.56 0.45 0.42
Biological Processes GO:0030245 GO:0045493
GO-Score 0.45 0.45
Cellular Component GO:0005576 GO:0016021
GO-Score 0.68 0.53

(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.