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I-TASSER results for job id Rv1462

[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
10.13 3 2zu0B III Rep, Mult 337,338,341,342,345,346,347,355,359
20.09 3 2vdcA F3S Rep, Mult 363,365,367,368,369,370,371,375
30.06 2 3etdC B1T Rep, Mult 372,376
40.06 2 3c23A 3AT Rep, Mult 341,345
50.06 2 1qiyL IPH Rep, Mult 377,380
60.03 1 2uveA NI Rep, Mult 197,225,255
70.03 1 1vh40 III Rep, Mult 37,40,41,287,302,304,305,306,308,309,310,311,312,313,314,315,316,317,318,319,320,321,323,325,326,327,328,329,330,331,332,333
80.03 1 3d5bG MG Rep, Mult 346,348
90.03 1 1rmgA UUU Rep, Mult 138,163,192,220
100.03 1 3wmnA MQ8 Rep, Mult 381,385

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
10.0602z8gB0.4545.840.0460.6653.2.1.57171,292
20.0601qcxA0.4225.210.0640.5894.2.2.10NA
30.0601k5cA0.4164.810.0490.5573.2.1.15157
40.0601bheA0.4305.070.0630.5893.2.1.15293
50.0601qjvA0.3985.590.0380.5843.1.1.11253
60.0602vdcA0.4605.640.0700.6671.4.1.13NA
70.0601ogmX0.4585.680.0410.6623.2.1.11210
80.0602iq7A0.4184.840.0370.5593.2.1.15NA
90.0601llwA0.4585.820.0640.6781.4.7.1NA
100.0602qx3A0.4084.860.0280.5474.2.2.2160,244
110.0602pecA0.4184.980.0650.5574.2.2.2NA
120.0601ogoX0.4266.030.0470.6353.2.1.11147,199,224
130.0602vdcF0.4615.620.0700.6671.4.1.13195
140.0602ntqB0.3965.560.0380.5793.1.1.11162
150.0601ib4A0.4254.530.0450.5543.2.1.15161
160.0601wmrA0.4515.880.0490.6673.2.1.57NA
170.0601ia5A0.4174.860.0260.5593.2.1.15197
180.0603jurD0.4254.660.0670.5643.2.1.15NA
190.0601oocB0.4375.230.0520.5974.2.2.2NA

(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
00.400.9331.250.210.962zu0A GO:0006979 GO:0016226
10.290.7753.160.160.875awfA GO:0016226 GO:0051539
20.250.8102.640.170.894dn7A GO:0005524 GO:0016226
30.080.4355.730.030.621h80A GO:0000272 GO:0005576 GO:0005615 GO:0005975 GO:0008152 GO:0016787 GO:0016798 GO:0033952 GO:0071555
40.070.5254.750.060.693eqnA GO:0004338 GO:0008152 GO:0016787 GO:0016798
50.070.5124.830.080.684pexB GO:0000272 GO:0004338 GO:0005576 GO:0005975 GO:0008152 GO:0009251 GO:0016787 GO:0016798
60.060.4475.540.040.632uveA GO:0004650 GO:0005975 GO:0008152 GO:0016787 GO:0016798
70.060.4355.660.040.623lmwA GO:0000272 GO:0005576 GO:0005615 GO:0005975 GO:0008152 GO:0016787 GO:0016798 GO:0033952 GO:0071555
80.060.4095.190.070.563sucA GO:0000166 GO:0005524 GO:0016032 GO:0019012 GO:0019062 GO:0046718 GO:0046872
90.060.3136.840.050.532x6kA GO:0000166 GO:0000421 GO:0005524 GO:0005769 GO:0006897 GO:0006914 GO:0009267 GO:0010506 GO:0016301 GO:0016303 GO:0016310 GO:0016322 GO:0016740 GO:0033227 GO:0034271 GO:0035004 GO:0035005 GO:0035032 GO:0035096 GO:0036092 GO:0045850 GO:0046854 GO:0046934 GO:0048015
100.060.2707.010.070.462yhaA GO:0003676
110.060.2776.660.050.452q3oB GO:0003824 GO:0003959 GO:0005777 GO:0006629 GO:0006631 GO:0006633 GO:0009620 GO:0009695 GO:0010181 GO:0010193 GO:0016491 GO:0016629 GO:0031408 GO:0055114
120.060.2687.210.040.463gvjA GO:0008152 GO:0016787 GO:0016798 GO:0016996
130.060.2705.250.050.381jjfA GO:0000272 GO:0004553 GO:0005975 GO:0008152 GO:0016787 GO:0016798 GO:0030246 GO:0031176 GO:0033905 GO:0045493
140.060.1836.240.090.294n0vA GO:0016740
150.060.2025.630.040.294oigA GO:0000166 GO:0001172 GO:0003723 GO:0003724 GO:0003725 GO:0003824 GO:0003968 GO:0004252 GO:0004386 GO:0004482 GO:0004483 GO:0005198 GO:0005524 GO:0005576 GO:0006351 GO:0006355 GO:0006370 GO:0006397 GO:0006508 GO:0008026 GO:0008152 GO:0008168 GO:0008233 GO:0008236 GO:0016020 GO:0016021 GO:0016032 GO:0016070 GO:0016740 GO:0016779 GO:0016787 GO:0016817 GO:0017111 GO:0019012 GO:0019028 GO:0019031 GO:0019058 GO:0019062 GO:0019079 GO:0030683 GO:0032259 GO:0033644 GO:0036265 GO:0039502 GO:0039503 GO:0039520 GO:0039564 GO:0039574 GO:0039654 GO:0039663 GO:0039694 GO:0039714 GO:0042025 GO:0044165 GO:0044167 GO:0046718 GO:0046762 GO:0046872 GO:0046983 GO:0055036 GO:0070008 GO:0075509 GO:0075512 GO:0080009
160.060.1885.340.090.273icuA GO:0005737 GO:0005770 GO:0005783 GO:0005794 GO:0005856 GO:0008270 GO:0012505 GO:0016020 GO:0016021 GO:0016567 GO:0016874 GO:0031647 GO:0042036 GO:0042787 GO:0046872 GO:0048471 GO:0061462 GO:0061630 GO:1904352
170.060.1625.210.040.233b42B GO:0004871 GO:0006935 GO:0007165 GO:0016020 GO:0016021 GO:0046872
180.060.1435.470.010.203oe2A GO:0000413 GO:0003755 GO:0006457 GO:0016853


Consensus prediction of GO terms
 
Molecular Function GO:0051536 GO:0035639 GO:0032550 GO:0032559
GO-Score 0.58 0.50 0.50 0.50
Biological Processes GO:0016226 GO:0006979
GO-Score 0.68 0.40
Cellular Component GO:0005615
GO-Score 0.08

(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.