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I-TASSER results for job id Rv1789

[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 4 5jqhB CLR Rep, Mult 49,73,74
20.06 2 3fyeA DMU Rep, Mult 93,95,152,153,156,157,160
30.04 1 3dtuC DXC Rep, Mult 23,26,27,30,87,90
40.03 1 3wmnJ BCL Rep, Mult 72,76
50.03 1 3cv1A CA Rep, Mult 82,85
60.03 1 3cz3B NUC Rep, Mult 23,24
70.03 1 3omiC TRD Rep, Mult 84,87,91
80.03 1 2e75G OPC Rep, Mult 34,38
90.03 1 2g38B MN Rep, Mult 149,152,153
100.03 1 2r9rB PGW Rep, Mult 48,52
110.03 1 2g381 III Rep, Mult 3,14,15,17,18,19,20,23,24,27,30,31,33,34,37,38,40,41,44,45,65,72,75,90,97,154,155,158,162,184
120.03 1 4il6x CLA Rep, Mult 33,34

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
10.0603b8eC0.3346.670.0320.5343.6.3.938,79,83
20.0603k1dA0.3277.090.0690.5552.4.1.18137
30.0601ynnD0.2967.210.0380.5042.7.7.6NA
40.0601ynnJ0.2255.820.0430.3282.7.7.6122,128
50.0602frvD0.3366.270.0400.5041.12.2.1NA
60.0603eqlD0.3397.270.0480.5932.7.7.6155
70.0601h2rL0.3346.220.0450.5061.12.2.1NA
80.0602zuwC0.3306.550.0420.5242.4.1.21179,227
90.0601c3cA0.3236.980.0430.5344.3.2.2NA
100.0601occA0.3215.320.0430.4221.9.3.1NA
110.0601etuA0.1595.700.0250.2373.6.5.3NA
120.0601q5nA0.3216.900.0600.5295.5.1.2NA
130.0601wleB0.3286.660.0590.5226.1.1.1137,43,46
140.0601m56A0.3485.600.0520.5111.9.3.1NA
150.0601eulA0.2566.100.0330.3713.6.3.8NA
160.0601k7wD0.3216.410.0540.5044.3.2.1NA
170.0601yqwR0.3386.490.0420.5221.12.2.1NA
180.0601h2aL0.3366.300.0330.5041.12.2.1NA
190.0601qleA0.3465.720.0480.4991.9.3.1NA

(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
00.220.3972.580.330.444kxrB GO:0005576 GO:0009405 GO:0009986
10.060.2866.970.020.483ictA GO:0000166 GO:0003756 GO:0005623 GO:0016491 GO:0045454 GO:0050451 GO:0050660 GO:0050661 GO:0055114
20.060.2476.590.050.392cb1A GO:0003824 GO:0016829 GO:0030170
30.060.2436.360.020.374cnjA GO:0000166 GO:0016491 GO:0055114
40.060.2647.460.080.471sezA GO:0004729 GO:0005739 GO:0006779 GO:0006782 GO:0006783 GO:0016491 GO:0055114
50.060.2296.970.030.384hnnF GO:0003824 GO:0008152 GO:0008840 GO:0009089 GO:0016829
60.060.2256.840.040.374dppA GO:0003824 GO:0008152 GO:0008652 GO:0008840 GO:0009085 GO:0009089 GO:0009507 GO:0009536 GO:0016829 GO:0019877
70.060.2276.480.050.361qzzA GO:0008168 GO:0008171 GO:0016829 GO:0016831 GO:0017000 GO:0032259
80.060.2177.260.040.384gq0A GO:0001523 GO:0001758 GO:0004033 GO:0005576 GO:0005764 GO:0005829 GO:0006081 GO:0007586 GO:0008202 GO:0016488 GO:0016491 GO:0044597 GO:0044598 GO:0045550 GO:0047718 GO:0055114 GO:0070062
90.060.2216.840.050.372ip2A GO:0008168 GO:0008171 GO:0008757 GO:0016740 GO:0019438 GO:0032259
100.060.2196.010.030.334pmxA GO:0000272 GO:0004553 GO:0005975 GO:0008152 GO:0016787 GO:0016798 GO:0031176 GO:0045493 GO:0046872
110.060.2046.900.040.342exxA GO:0000050 GO:0005634 GO:0005737 GO:0005829 GO:0048471
120.060.1726.110.020.264ubqA GO:0008270 GO:0008800 GO:0016787 GO:0017001 GO:0046677 GO:0046872
130.060.1947.100.050.342wsuB GO:0007155 GO:0019028 GO:0019058 GO:0019062 GO:0030246
140.060.2296.290.060.354q16D GO:0000166 GO:0003952 GO:0005524 GO:0005737 GO:0008795 GO:0009435 GO:0016874
150.060.2216.570.030.361a0iA GO:0000166 GO:0003677 GO:0003909 GO:0003910 GO:0005524 GO:0006260 GO:0006281 GO:0006310 GO:0006974 GO:0016874 GO:0046872 GO:0051103
160.060.1916.320.060.294qdhA GO:0001932 GO:0002224 GO:0002237 GO:0002376 GO:0002730 GO:0002755 GO:0004888 GO:0005149 GO:0005737 GO:0005764 GO:0005768 GO:0005783 GO:0005789 GO:0005886 GO:0006954 GO:0006955 GO:0007165 GO:0007252 GO:0007409 GO:0009615 GO:0010628 GO:0016020 GO:0016021 GO:0016323 GO:0016324 GO:0030277 GO:0031410 GO:0032009 GO:0032088 GO:0032640 GO:0032715 GO:0032717 GO:0032722 GO:0032725 GO:0032728 GO:0032733 GO:0032735 GO:0032741 GO:0032755 GO:0032757 GO:0032760 GO:0034122 GO:0034123 GO:0034162 GO:0035197 GO:0042346 GO:0043123 GO:0043507 GO:0045078 GO:0045087 GO:0045335 GO:0045356 GO:0045359 GO:0045944 GO:0050707 GO:0050727 GO:0050729 GO:0050829 GO:0050864 GO:0051092 GO:0051607 GO:0051770 GO:1901895 GO:1902350
170.060.2146.960.050.361c9wA GO:0004032 GO:0005737 GO:0016491 GO:0055114
180.060.1636.080.050.254zs8B GO:0003677 GO:0003700 GO:0005737 GO:0006351 GO:0006355


Consensus prediction of GO terms
 
Molecular Function GO:0050451 GO:0050661 GO:0030170 GO:0016829 GO:0003756 GO:0050660 GO:0004729
GO-Score 0.06 0.06 0.06 0.06 0.06 0.06 0.06
Biological Processes GO:0051704 GO:0044710
GO-Score 0.45 0.35
Cellular Component GO:0044464
GO-Score 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.