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I-TASSER results for job id Rv3429

[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 1 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
10.20 7 1vlgB FE Rep, Mult 37,74,77
20.06 2 1hjbA NUC Rep, Mult 69,70,73,74,76,77,80
30.05 1 2g38B MN Rep, Mult 147,150,151
40.03 1 3ag4C CDL Rep, Mult 81,84,88,91
50.03 1 2zxwP CDL Rep, Mult 7,11,148
60.03 1 2einC CDL Rep, Mult 88,91,94
70.03 1 5absA ZN Rep, Mult 96,99
80.03 1 2r03A III Rep, Mult 37,40,41,44,70,73,74,77
90.03 1 3asnP CDL Rep, Mult 91,95,98,99,149,152
100.03 1 2r05A III Rep, Mult 29,37,38,74,77,78,81,84,85

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
10.0603eqlM0.3505.580.0480.6072.7.7.688,92
20.0602iw5A0.4833.820.0800.6521.-.-.-NA
30.0602ewgA0.3674.190.0450.5062.5.1.10NA
40.0602o6yA0.4794.390.0460.7024.3.1.-NA
50.0601g87B0.3504.920.0280.5563.2.1.4NA
60.0602r8jA0.3535.670.0430.6242.7.7.7NA
70.0602rnpC0.4244.330.0570.5902.7.7.6NA
80.0601hbmB0.4135.340.0600.7142.8.4.1NA
90.0601xvgC0.4063.990.0850.5511.14.13.2592
100.0602j5nB0.3574.750.0570.5111.5.1.1224,34
110.0601h2rL0.4153.970.1060.5791.12.2.1NA
120.0601ffyA0.4354.680.0770.6856.1.1.5NA
130.0601ileA0.3875.590.0690.6746.1.1.5NA
140.0602wyhA0.3593.520.0290.4773.2.1.24NA
150.0601fziA0.3585.040.0590.6071.14.13.25NA
160.0601mroB0.4125.270.0600.7082.8.4.1NA
170.0603a68R0.3843.300.1260.4721.16.3.1NA
180.0601js4A0.3564.890.0110.5903.2.1.4NA
190.0601bt8A0.3574.620.0800.5391.15.1.1NA

(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
00.070.5992.920.050.752oduA GO:0003779 GO:0005737 GO:0005829 GO:0005856 GO:0005886 GO:0005903 GO:0005913 GO:0005925 GO:0008092 GO:0008307 GO:0016528 GO:0030054 GO:0030056 GO:0030506 GO:0031012 GO:0031581 GO:0042383 GO:0043034 GO:0043292 GO:0044822 GO:0045111 GO:0070062 GO:0098609 GO:0098641
10.070.5773.680.040.781g8xA GO:0000146 GO:0000166 GO:0000281 GO:0000331 GO:0001931 GO:0003774 GO:0003779 GO:0005200 GO:0005509 GO:0005516 GO:0005524 GO:0005737 GO:0005773 GO:0005826 GO:0005829 GO:0005856 GO:0005884 GO:0005938 GO:0006909 GO:0006935 GO:0006971 GO:0006972 GO:0007275 GO:0008104 GO:0008360 GO:0009267 GO:0009612 GO:0016459 GO:0016460 GO:0030038 GO:0030554 GO:0030587 GO:0030674 GO:0030837 GO:0030866 GO:0030898 GO:0031034 GO:0031143 GO:0031152 GO:0031154 GO:0031252 GO:0031254 GO:0031270 GO:0031410 GO:0032009 GO:0032060 GO:0032154 GO:0032982 GO:0033275 GO:0033298 GO:0034461 GO:0042542 GO:0042641 GO:0042803 GO:0044351 GO:0045179 GO:0045335 GO:0046847 GO:0046872 GO:0048870 GO:0051015 GO:0051017 GO:0051764 GO:0060328 GO:0071889 GO:0097204 GO:1990753
20.070.5763.350.040.754pd3B GO:0000146 GO:0000166 GO:0000281 GO:0000331 GO:0001701 GO:0001725 GO:0001764 GO:0001778 GO:0003279 GO:0003774 GO:0003779 GO:0005200 GO:0005509 GO:0005516 GO:0005524 GO:0005634 GO:0005737 GO:0005739 GO:0005773 GO:0005819 GO:0005829 GO:0005884 GO:0005886 GO:0005903 GO:0005938 GO:0006887 GO:0006909 GO:0006930 GO:0006972 GO:0007097 GO:0007155 GO:0007275 GO:0007409 GO:0007411 GO:0007420 GO:0007507 GO:0007512 GO:0008283 GO:0008360 GO:0009267 GO:0015629 GO:0016459 GO:0016460 GO:0021592 GO:0021670 GO:0021678 GO:0021680 GO:0030027 GO:0030036 GO:0030048 GO:0030239 GO:0030424 GO:0030426 GO:0030496 GO:0030587 GO:0030674 GO:0030898 GO:0031032 GO:0031175 GO:0031252 GO:0031410 GO:0031594 GO:0032154 GO:0035904 GO:0042641 GO:0042995 GO:0043005 GO:0043025 GO:0043197 GO:0043531 GO:0044351 GO:0045335 GO:0046872 GO:0048870 GO:0050885 GO:0051015 GO:0051017 GO:0051764 GO:0055003 GO:0055015 GO:0060041 GO:0060976 GO:0070062 GO:0097513
30.070.5993.310.060.791sjjA GO:0001725 GO:0001726 GO:0003779 GO:0005509 GO:0005623 GO:0005737 GO:0005856 GO:0005886 GO:0005915 GO:0005923 GO:0005925 GO:0016020 GO:0016328 GO:0017166 GO:0030018 GO:0030027 GO:0030054 GO:0030274 GO:0030486 GO:0031252 GO:0042383 GO:0042803 GO:0042995 GO:0045214 GO:0046872 GO:0048741 GO:0051015 GO:0051017 GO:0051219 GO:0051393 GO:0051764 GO:0090636 GO:0090637 GO:0097433 GO:1990357
40.070.5694.570.060.882oevA GO:0000920 GO:0001772 GO:0005576 GO:0005737 GO:0005815 GO:0005829 GO:0005856 GO:0005925 GO:0006810 GO:0006915 GO:0006997 GO:0007049 GO:0007080 GO:0010824 GO:0015031 GO:0016020 GO:0016032 GO:0019058 GO:0031871 GO:0036258 GO:0039702 GO:0042470 GO:0042803 GO:0043209 GO:0046983 GO:0048306 GO:0051301 GO:0070062 GO:0070971 GO:0090611 GO:1901673 GO:1903543 GO:1903551 GO:1903553 GO:1903561
50.070.5613.530.060.752ycuA GO:0000146 GO:0000166 GO:0000331 GO:0001725 GO:0003009 GO:0003774 GO:0003779 GO:0005200 GO:0005509 GO:0005516 GO:0005524 GO:0005737 GO:0005773 GO:0005829 GO:0005884 GO:0005903 GO:0005938 GO:0006909 GO:0006972 GO:0007275 GO:0007519 GO:0007605 GO:0008360 GO:0009267 GO:0016020 GO:0016459 GO:0016460 GO:0019228 GO:0030048 GO:0030424 GO:0030426 GO:0030587 GO:0030674 GO:0030898 GO:0031032 GO:0031252 GO:0031410 GO:0042641 GO:0043209 GO:0044351 GO:0045335 GO:0046872 GO:0048870 GO:0051015 GO:0051017 GO:0051764 GO:0070062 GO:0070584 GO:0071625 GO:0097513
60.070.5503.640.070.734m1mA GO:0000086 GO:0000166 GO:0002481 GO:0002485 GO:0002489 GO:0002591 GO:0005524 GO:0005886 GO:0006810 GO:0006855 GO:0008559 GO:0009986 GO:0015893 GO:0016020 GO:0016021 GO:0016787 GO:0016887 GO:0042623 GO:0042626 GO:0042908 GO:0046581 GO:0055085 GO:0070062 GO:0072089
70.070.4803.790.090.672e87A GO:0005525
80.070.5173.560.060.694ux3A GO:0000166 GO:0003682 GO:0005524 GO:0005634 GO:0005694 GO:0006281 GO:0007049 GO:0007064 GO:0007067 GO:0007130 GO:0007131 GO:0008280 GO:0016887 GO:0030437 GO:0034990 GO:0042802 GO:0051177 GO:0051276 GO:0051301 GO:1990414
90.070.5004.530.050.754a82A GO:0000166 GO:0005524 GO:0005886 GO:0006810 GO:0016020 GO:0016021 GO:0016787 GO:0016887 GO:0042626 GO:0055085
100.070.4774.610.050.755c73A GO:0000166 GO:0005524 GO:0006810 GO:0016021 GO:0016887 GO:0042626 GO:0055085
110.070.4954.540.060.754mycA GO:0000166 GO:0005524 GO:0005739 GO:0005743 GO:0006810 GO:0006811 GO:0006879 GO:0016020 GO:0016021 GO:0016887 GO:0022857 GO:0042626 GO:0044281 GO:0055072 GO:0055085
120.070.4624.450.070.734pl0B GO:0000166 GO:0005524 GO:0005886 GO:0006810 GO:0015031 GO:0016020 GO:0016021 GO:0016887 GO:0030153 GO:0042626 GO:0043213 GO:0055085
130.070.4784.200.030.713b5xA GO:0000166 GO:0005319 GO:0005524 GO:0005886 GO:0006810 GO:0006869 GO:0016020 GO:0016021 GO:0016787 GO:0016887 GO:0034040 GO:0042626 GO:0043190 GO:0055085
140.070.4184.210.030.584mrrA GO:0000166 GO:0005524 GO:0005886 GO:0006810 GO:0006811 GO:0016020 GO:0016021 GO:0016887 GO:0042626 GO:0046689 GO:0055085
150.070.4543.930.040.613b5wA GO:0000166 GO:0005319 GO:0005524 GO:0005886 GO:0006810 GO:0006869 GO:0008144 GO:0008289 GO:0015437 GO:0016020 GO:0016021 GO:0016787 GO:0016887 GO:0034040 GO:0042626 GO:0043190 GO:0055085 GO:1901264
160.070.4553.970.020.653qf4B GO:0000166 GO:0005524 GO:0005886 GO:0006810 GO:0016020 GO:0016021 GO:0016887 GO:0042626 GO:0055085
170.070.5254.410.040.814f4cA GO:0000166 GO:0005524 GO:0006810 GO:0006855 GO:0008559 GO:0010038 GO:0015562 GO:0016020 GO:0016021 GO:0016324 GO:0016787 GO:0016887 GO:0042626 GO:0042908 GO:0045087 GO:0050829 GO:0055085 GO:0093002
180.060.4413.170.050.543zgxB GO:0000166 GO:0003677 GO:0005524 GO:0005694 GO:0005737 GO:0006260 GO:0007059 GO:0007062 GO:0030261 GO:0042802 GO:0051276


Consensus prediction of GO terms
 
Molecular Function GO:0008092 GO:0032403 GO:0042802 GO:0046983 GO:0043169
GO-Score 0.48 0.37 0.37 0.37 0.37
Biological Processes GO:0022607 GO:0061572
GO-Score 0.37 0.37
Cellular Component GO:0043232 GO:0044444 GO:0031988 GO:0071944 GO:0005924 GO:1903561
GO-Score 0.48 0.48 0.37 0.37 0.37 0.37

(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.