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I-TASSER results for job id Rv3446c

[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
10.12 6 2xmwA CU1 Rep, Mult 379,393
20.06 3 4il4B LSM Rep, Mult 245,249,252
30.04 2 4us4A 78M Rep, Mult 245,249,257
40.04 2 3kviA FAH Rep, Mult 237,238
50.04 2 2jstB HLT Rep, Mult 365,368,396
60.02 1 3sucA ATP Rep, Mult 326,327,332,335,336,337,338,343
70.02 1 1w5cB CLA Rep, Mult 238,245
80.02 1 4fnnA STE Rep, Mult 181,184
90.02 1 1w7j2 III Rep, Mult 306,323,330,331
100.02 1 2hodB CA Rep, Mult 299,301,305,306
110.02 1 4qi3A HEM Rep, Mult 363,380
120.02 1 2xzhA VH2 Rep, Mult 350,365,367,378
130.02 1 1ag9A CA Rep, Mult 354,356
140.02 1 1yklG DHB Rep, Mult 270,277
150.02 1 1w7j3 III Rep, Mult 389,390,392,393,394,395,396,397,398,399,400,401,402,403

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
10.0601p4rA0.2216.500.0400.3512.1.2.3,3.5.4.10NA
20.0601itzB0.2435.980.0440.3662.2.1.1325
30.0603hz3A0.2227.050.0430.3712.4.1.5352
40.0602hldK0.2336.290.0780.3663.6.3.14NA
50.0601l9mB0.2406.660.0220.3862.3.2.13307
60.0601g8mA0.1826.920.0310.3023.5.4.10,2.1.2.3NA
70.0603b8eA0.2356.260.0620.3663.6.3.9NA
80.0602q2eB0.2246.140.0720.3445.99.1.3NA
90.0601ug9A0.2316.430.0250.3593.2.1.70NA
100.0601jkyA0.2236.410.0430.3423.4.24.83NA
110.0603komA0.2366.060.0450.3562.2.1.1353
120.0602r8oB0.2236.050.0230.3372.2.1.1NA
130.0603b43A0.2907.310.0380.4972.7.11.1NA
140.0603ixzA0.2436.360.0290.3743.6.3.10NA
150.0603c8xA0.1175.610.0100.1712.7.10.1NA
160.0602np0A0.2296.550.0120.3563.4.24.69NA
170.0603b8eC0.2426.200.0630.3663.6.3.9NA
180.0602c9aA0.1505.940.0240.2233.1.3.48NA
190.0601mc0A0.1866.130.0350.2803.1.4.17NA

(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
00.120.6244.310.070.783wpaA GO:0009405 GO:0019867
10.060.3746.490.050.593lvhA GO:0005198 GO:0005739 GO:0005905 GO:0006886 GO:0016020 GO:0016192 GO:0030117 GO:0030130 GO:0030132 GO:0030659 GO:0031410 GO:0042470 GO:1900126
20.060.3654.200.060.453wqaA GO:0009405 GO:0019867
30.060.3053.900.080.373wprA GO:0009405 GO:0019867
40.060.2484.620.060.322yo2A GO:0000122 GO:0000790 GO:0000978 GO:0000981 GO:0001080 GO:0001084 GO:0001135 GO:0001190 GO:0001191 GO:0003677 GO:0003682 GO:0003700 GO:0005634 GO:0005667 GO:0006351 GO:0006355 GO:0006366 GO:0008652 GO:0009405 GO:0010691 GO:0019867 GO:0042802 GO:0043565 GO:0045899 GO:0060261 GO:1903833
50.060.2125.390.070.294usxC GO:0009405 GO:0019867
60.060.2257.130.040.384pa0A GO:0000146 GO:0000166 GO:0001725 GO:0002026 GO:0002027 GO:0003009 GO:0003774 GO:0003779 GO:0005516 GO:0005524 GO:0005737 GO:0005859 GO:0006091 GO:0006936 GO:0006941 GO:0007512 GO:0008218 GO:0014728 GO:0014883 GO:0016459 GO:0016887 GO:0018298 GO:0030016 GO:0030017 GO:0030018 GO:0030049 GO:0030898 GO:0031449 GO:0032982 GO:0042803 GO:0046034 GO:0046982 GO:0055010 GO:0060048
70.060.1996.850.080.324pa0B GO:0000146 GO:0000166 GO:0001725 GO:0002026 GO:0002027 GO:0003009 GO:0003774 GO:0003779 GO:0005516 GO:0005524 GO:0005737 GO:0005859 GO:0006091 GO:0006936 GO:0006941 GO:0007512 GO:0008218 GO:0014728 GO:0014883 GO:0016459 GO:0016887 GO:0018298 GO:0030016 GO:0030017 GO:0030018 GO:0030049 GO:0030898 GO:0031449 GO:0032982 GO:0042803 GO:0046034 GO:0046982 GO:0055010 GO:0060048
80.060.2113.630.070.253zmfA GO:0000122 GO:0000790 GO:0000978 GO:0000981 GO:0001080 GO:0001084 GO:0001135 GO:0001190 GO:0001191 GO:0003677 GO:0003682 GO:0003700 GO:0005634 GO:0005667 GO:0006351 GO:0006355 GO:0006366 GO:0008652 GO:0009405 GO:0010691 GO:0019867 GO:0042802 GO:0043565 GO:0045899 GO:0060261 GO:1903833
90.060.2277.260.040.394p7hB GO:0000146 GO:0000166 GO:0001725 GO:0002026 GO:0002027 GO:0003009 GO:0003774 GO:0003779 GO:0005516 GO:0005524 GO:0005737 GO:0005859 GO:0006091 GO:0006936 GO:0006941 GO:0007512 GO:0008218 GO:0014728 GO:0014883 GO:0016459 GO:0016887 GO:0018298 GO:0030016 GO:0030017 GO:0030018 GO:0030049 GO:0030898 GO:0031449 GO:0032982 GO:0042803 GO:0046034 GO:0046982 GO:0055010 GO:0060048
100.060.1996.120.030.303pr7A GO:0009405 GO:0019867
110.060.1895.150.060.263ntnB GO:0009405 GO:0019867
120.060.1707.040.010.281bpoB GO:0005198 GO:0005819 GO:0005905 GO:0006886 GO:0006898 GO:0007030 GO:0007067 GO:0008022 GO:0016020 GO:0016192 GO:0030118 GO:0030130 GO:0030132 GO:0030315 GO:0030506 GO:0030659 GO:0030669 GO:0031072 GO:0031410 GO:0042277 GO:0042383 GO:0042470 GO:0043195 GO:1900126
130.060.1994.310.050.252ynzA GO:0000122 GO:0000790 GO:0000978 GO:0000981 GO:0001080 GO:0001084 GO:0001135 GO:0001190 GO:0001191 GO:0003677 GO:0003682 GO:0003700 GO:0005634 GO:0005667 GO:0006351 GO:0006355 GO:0006366 GO:0008652 GO:0009405 GO:0010691 GO:0019867 GO:0042802 GO:0043565 GO:0045899 GO:0060261 GO:1903833
140.060.1806.580.040.294w5tA GO:0000340 GO:0000932 GO:0000993 GO:0001047 GO:0003676 GO:0003723 GO:0003725 GO:0003727 GO:0003729 GO:0003743 GO:0004518 GO:0004519 GO:0004521 GO:0005634 GO:0005654 GO:0005737 GO:0005829 GO:0005844 GO:0005845 GO:0006351 GO:0006355 GO:0006412 GO:0006413 GO:0006417 GO:0007223 GO:0008022 GO:0009791 GO:0010501 GO:0010586 GO:0010628 GO:0016020 GO:0016442 GO:0016787 GO:0016891 GO:0030425 GO:0030529 GO:0031047 GO:0031054 GO:0035068 GO:0035087 GO:0035194 GO:0035196 GO:0035197 GO:0035198 GO:0035278 GO:0035279 GO:0035280 GO:0044822 GO:0045944 GO:0045947 GO:0046872 GO:0048015 GO:0060213 GO:0070551 GO:0070578 GO:0090502 GO:0090624 GO:0090625 GO:1900153
150.060.1575.040.060.213laaA GO:0009405 GO:0019867
160.060.1803.650.070.223d9xA GO:0009405 GO:0019867
170.060.1654.420.090.212ynyA GO:0000122 GO:0000790 GO:0000978 GO:0000981 GO:0001080 GO:0001084 GO:0001135 GO:0001190 GO:0001191 GO:0003677 GO:0003682 GO:0003700 GO:0005634 GO:0005667 GO:0006351 GO:0006355 GO:0006366 GO:0008652 GO:0009405 GO:0010691 GO:0019867 GO:0042802 GO:0043565 GO:0045899 GO:0060261 GO:1903833
180.060.2056.300.060.321kfdA GO:0003676 GO:0003677 GO:0003824 GO:0003887 GO:0004518 GO:0004527 GO:0005737 GO:0005829 GO:0006139 GO:0006260 GO:0006261 GO:0006281 GO:0006284 GO:0006974 GO:0008408 GO:0008409 GO:0016740 GO:0016779 GO:0016787 GO:0071897 GO:0090305


Consensus prediction of GO terms
 
Molecular Function GO:0005198 GO:0001190 GO:0001135 GO:0001084 GO:0000978 GO:0000981 GO:0042802 GO:0003682
GO-Score 0.06 0.06 0.06 0.06 0.06 0.06 0.06 0.06
Biological Processes GO:0051704
GO-Score 0.55
Cellular Component GO:0016020
GO-Score 0.42

(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.