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I-TASSER results for job id Rv2529

[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
10.06 3 1j24A CA Rep, Mult 303,317,318
20.06 3 1f59A III Rep, Mult 331,334,335,338,339,364,367,371
30.06 3 4ag5C MG Rep, Mult 370,374
40.04 2 4eneA DMU Rep, Mult 368,372
50.04 2 1g5bA MN Rep, Mult 278,280,303
60.04 2 1fbmD RTL Rep, Mult 372,379
70.04 2 2xquA CVM Rep, Mult 364,368
80.04 2 3melC MG Rep, Mult 278,303,323
90.02 1 2q5dB III Rep, Mult 323,326,358
100.02 1 2qvwB MN Rep, Mult 319,323
110.02 1 4lk3E UGA Rep, Mult 251,254
120.02 1 2bptA III Rep, Mult 319,322,323,347,349,350,351,352,354,355,382,384
130.02 1 4lmsC M1V Rep, Mult 372,375
140.02 1 3m3kC ZN Rep, Mult 280,281
150.02 1 2f7tA MG Rep, Mult 303,352

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
10.0603b9jJ0.2106.310.0600.3151.17.1.4,1.17.3.2277
20.0601ug9A0.3747.750.0480.6613.2.1.70426
30.0603ebgA0.4115.900.0310.5813.4.11.-NA
40.0603b9jC0.2737.190.0330.4451.17.3.2,1.17.1.4NA
50.0603dpyA0.3765.800.0340.5402.5.1.58,2.5.1.59375
60.0602olsA0.3617.210.0440.5982.7.9.2NA
70.0602fhbA0.3467.620.0520.5943.2.1.41NA
80.0603c5wA0.3264.170.0260.4043.1.3.16NA
90.0602rd0A0.3536.700.0360.5572.7.1.153NA
100.0602dqmA0.3626.910.0570.5683.4.11.2NA
110.0601fo4A0.3227.720.0360.5591.17.1.4NA
120.0602gtqA0.3816.600.0450.5773.4.11.2NA
130.0601dceA0.5096.260.0570.7582.5.1.60145
140.0602j62A0.3007.550.0370.5143.2.1.52281,284,321
150.0601i8qA0.3976.810.0470.6244.2.2.1NA
160.0601ouvA0.3665.630.0620.5143.5.2.6365
170.0603b9jI0.1525.570.0380.2121.17.1.4,1.17.3.2371
180.0601hn0A0.4127.080.0400.6784.2.2.20280,285
190.0601kc7A0.3867.230.0470.6462.7.9.1NA

(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
00.240.5985.810.060.863gjxA GO:0000055 GO:0000056 GO:0000122 GO:0000776 GO:0003723 GO:0005487 GO:0005634 GO:0005642 GO:0005654 GO:0005730 GO:0005737 GO:0006611 GO:0006810 GO:0006886 GO:0008536 GO:0008565 GO:0010824 GO:0015030 GO:0015031 GO:0016020 GO:0019904 GO:0030529 GO:0031965 GO:0034504 GO:0042176 GO:0042493 GO:0043231 GO:0046825 GO:0051028
10.190.6255.170.050.853icqT GO:0000049 GO:0003723 GO:0005525 GO:0005634 GO:0005635 GO:0005643 GO:0005737 GO:0005829 GO:0006409 GO:0006605 GO:0006810 GO:0008033 GO:0008536 GO:0015932 GO:0016363 GO:0071528
20.180.8612.480.080.925a1uE GO:0000139 GO:0005198 GO:0005737 GO:0005794 GO:0005829 GO:0006810 GO:0006886 GO:0015031 GO:0016020 GO:0016192 GO:0030117 GO:0030126 GO:0030663 GO:0031410
30.180.5695.750.050.811qgkA GO:0000059 GO:0000060 GO:0005634 GO:0005635 GO:0005643 GO:0005654 GO:0005737 GO:0005829 GO:0006309 GO:0006606 GO:0006607 GO:0006610 GO:0006810 GO:0006886 GO:0007079 GO:0007080 GO:0008139 GO:0008270 GO:0008536 GO:0008565 GO:0015031 GO:0016020 GO:0016032 GO:0019054 GO:0019899 GO:0019904 GO:0030953 GO:0031291 GO:0031965 GO:0034399 GO:0040001 GO:0043234 GO:0044822 GO:0045184 GO:0051879 GO:0070062 GO:0071782 GO:0075733 GO:0090307
40.110.5935.400.030.823gb8A GO:0000055 GO:0000056 GO:0000122 GO:0000776 GO:0003723 GO:0005215 GO:0005487 GO:0005634 GO:0005635 GO:0005642 GO:0005654 GO:0005730 GO:0005737 GO:0005829 GO:0006611 GO:0006810 GO:0006886 GO:0007062 GO:0008536 GO:0008565 GO:0010824 GO:0015030 GO:0015031 GO:0016020 GO:0016032 GO:0019904 GO:0030529 GO:0031965 GO:0034504 GO:0042176 GO:0042493 GO:0043231 GO:0043488 GO:0046825 GO:0051028 GO:0075733
50.090.5426.450.040.822q5dB GO:0000059 GO:0000060 GO:0005634 GO:0005635 GO:0005643 GO:0005654 GO:0005737 GO:0005829 GO:0006309 GO:0006606 GO:0006607 GO:0006610 GO:0006810 GO:0006886 GO:0007079 GO:0007080 GO:0008139 GO:0008270 GO:0008536 GO:0008565 GO:0015031 GO:0016020 GO:0016032 GO:0019054 GO:0019899 GO:0019904 GO:0030953 GO:0031291 GO:0031965 GO:0034399 GO:0040001 GO:0043234 GO:0044822 GO:0045184 GO:0051879 GO:0070062 GO:0071782 GO:0075733 GO:0090307
60.070.6155.930.090.894uqiB GO:0003279 GO:0003281 GO:0005048 GO:0005802 GO:0005829 GO:0005886 GO:0005905 GO:0006810 GO:0006886 GO:0006897 GO:0007018 GO:0007507 GO:0008565 GO:0015031 GO:0016020 GO:0016192 GO:0019886 GO:0030117 GO:0030118 GO:0030122 GO:0030131 GO:0030276 GO:0030666 GO:0030669 GO:0032403 GO:0035615 GO:0035904 GO:0036020 GO:0042059 GO:0043231 GO:0048013 GO:0048268 GO:0050690 GO:0060071 GO:0060976 GO:0072583
70.070.5705.820.040.823nd2A GO:0000059 GO:0000060 GO:0000176 GO:0005087 GO:0005634 GO:0005643 GO:0005737 GO:0006606 GO:0006607 GO:0006610 GO:0006612 GO:0006656 GO:0006810 GO:0006886 GO:0008139 GO:0008536 GO:0008565 GO:0015031 GO:0031965 GO:0034399 GO:0043547 GO:0051028 GO:0051292 GO:0060188
80.070.5715.780.050.814xriA GO:0005622 GO:0006886 GO:0008536
90.070.6305.440.060.864bsmA GO:0000055 GO:0000056 GO:0000122 GO:0000776 GO:0003723 GO:0005215 GO:0005487 GO:0005634 GO:0005635 GO:0005642 GO:0005654 GO:0005730 GO:0005737 GO:0005829 GO:0006611 GO:0006810 GO:0006886 GO:0007062 GO:0008536 GO:0008565 GO:0010824 GO:0015030 GO:0015031 GO:0016020 GO:0016032 GO:0019904 GO:0030529 GO:0031965 GO:0034504 GO:0042176 GO:0042493 GO:0043231 GO:0043488 GO:0046825 GO:0051028 GO:0075733
100.070.5905.460.080.821w63A GO:0005737 GO:0005794 GO:0005802 GO:0005829 GO:0006810 GO:0006886 GO:0008565 GO:0015031 GO:0016020 GO:0016192 GO:0017137 GO:0019894 GO:0030117 GO:0030131 GO:0030136 GO:0030665 GO:0030742 GO:0031410 GO:0035646 GO:0043231 GO:0043323 GO:0045954 GO:0048471 GO:0055037 GO:0090160
110.070.5476.330.030.823a6pA GO:0000049 GO:0003723 GO:0003729 GO:0005634 GO:0005654 GO:0005737 GO:0005829 GO:0006611 GO:0006810 GO:0006886 GO:0008536 GO:0008565 GO:0015031 GO:0031047 GO:0035281 GO:0042565 GO:0044822 GO:0070883 GO:0090631 GO:1900370
120.070.4916.070.100.724uadA GO:0005634 GO:0005643 GO:0005654 GO:0005737 GO:0005829 GO:0006606 GO:0006607 GO:0006810 GO:0008139 GO:0008565 GO:0015031 GO:0016020 GO:0045944 GO:0060135
130.070.4825.830.050.701wa5B GO:0000176 GO:0005634 GO:0005643 GO:0005654 GO:0005737 GO:0005829 GO:0006606 GO:0006607 GO:0006612 GO:0006810 GO:0008139 GO:0008565 GO:0015031 GO:0031144 GO:0048471
140.070.4786.190.060.724rxhB GO:0005634 GO:0005737 GO:0006606 GO:0006810 GO:0008565 GO:0015031
150.070.4845.660.050.694b8jA GO:0005634 GO:0005643 GO:0005654 GO:0005737 GO:0005829 GO:0006606 GO:0006607 GO:0006810 GO:0008139 GO:0008565 GO:0015031 GO:0016032 GO:0048471
160.060.2637.520.040.443o8lA GO:0000166 GO:0003824 GO:0003872 GO:0005524 GO:0005737 GO:0006002 GO:0006096 GO:0008022 GO:0008152 GO:0016301 GO:0016310 GO:0016740 GO:0046872 GO:0061615
170.060.2547.600.040.434v81H GO:0000166 GO:0005524 GO:0005737 GO:0005832 GO:0006457 GO:0051082
180.060.2317.290.050.383a9vA GO:0000166 GO:0003824 GO:0008152 GO:0016874


Consensus prediction of GO terms
 
Molecular Function GO:0008536 GO:0003723 GO:0019904 GO:0008565 GO:0022891 GO:0032550 GO:0035639 GO:0032561 GO:0046914 GO:0005048 GO:0031072 GO:0005487
GO-Score 0.55 0.45 0.44 0.44 0.38 0.38 0.38 0.38 0.36 0.36 0.36 0.32
Biological Processes GO:1902583 GO:0046794 GO:0019058 GO:0034470 GO:0006399 GO:0006409 GO:0051310 GO:0006606 GO:0044068 GO:0019048 GO:0000070 GO:0043623 GO:0051305 GO:0000737 GO:0007265 GO:0051225 GO:0030262 GO:0031122 GO:1902850 GO:0051293 GO:0000122 GO:0000056 GO:0042176 GO:0046825 GO:0010824 GO:0000055 GO:0042493 GO:0051028
GO-Score 0.53 0.53 0.53 0.38 0.38 0.38 0.36 0.36 0.36 0.36 0.36 0.36 0.36 0.36 0.36 0.36 0.36 0.36 0.36 0.36 0.32 0.32 0.32 0.32 0.32 0.32 0.32 0.32
Cellular Component GO:0005829 GO:0031965 GO:0034399 GO:0030120 GO:0030663 GO:1903561 GO:0098827 GO:0005643 GO:0015030 GO:0005730 GO:0030529 GO:0000776 GO:0005642
GO-Score 0.52 0.44 0.38 0.37 0.37 0.36 0.36 0.33 0.32 0.32 0.32 0.32 0.32

(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.