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I-TASSER results for job id Rv0090

[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
10.10 5 5e6qB III Rep, Mult 40,97,101,105,107,108,109,114,118,158,162,166,169,170,214,217,221,225
20.06 3 3kndA III Rep, Mult 42,108,114,118,162,168,169,170,180,214,217,220,221
30.06 3 2bapA III Rep, Mult 38,43,101,102,104,105,108,109,162,169,210,213,214,217
40.04 2 3m6zA MG Rep, Mult 195,199
50.02 1 1u6g0 III Rep, Mult 91,92,96,145,156,157
60.02 1 1xi2A CB1 Rep, Mult 130,191
70.02 1 2o012 CLA Rep, Mult 172,173
80.02 1 3cu8B MG Rep, Mult 101,214
90.02 1 1iw7P MG Rep, Mult 137,141
100.02 1 1ya8B SMB Rep, Mult 86,148
110.02 1 1o6pB III Rep, Mult 157,161,214,217,218
120.02 1 4djdF B12 Rep, Mult 193,194
130.02 1 1t080 III Rep, Mult 166,169,213,214,216,220,221,224
140.02 1 1v87A ZN Rep, Mult 17,22,48,51
150.02 1 2i76A NDP Rep, Mult 210,231
160.02 1 2bgwA MG Rep, Mult 53,89,90

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
10.0601h12A0.4736.070.0360.7933.2.1.8108
20.0603gzkA0.4755.120.0770.7153.2.1.4NA
30.0601js4A0.5104.830.0550.7383.2.1.4NA
40.0601hcuB0.5264.960.0620.7503.2.1.113NA
50.0601fo2A0.5364.690.0720.7383.2.1.11395,154
60.0602q1fA0.5004.860.0690.7314.2.2.21NA
70.0601ojnA0.5274.770.0260.7544.2.2.1NA
80.0601f1sA0.5234.590.0350.7424.2.2.1NA
90.0601ug9A0.5045.190.0810.7623.2.1.70NA
100.0602qnoA0.5005.460.0640.7813.2.1.485
110.0601gaiA0.5394.990.0550.7973.2.1.3NA
120.0601ut9A0.4765.740.0570.7773.2.1.4NA
130.0601g87B0.5035.440.0530.7813.2.1.4NA
140.0601dl2A0.5264.860.0510.7543.2.1.113NA
150.0601ft1B0.4864.820.0370.7112.5.1.58,2.5.1.-NA
160.0602eabA0.5265.090.0650.7663.2.1.63NA
170.0603c5wA0.4734.490.0640.6683.1.3.16NA
180.0601i8qA0.5254.580.0430.7424.2.2.1NA
190.0601w6jA0.5155.240.0500.7855.4.99.7180

(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
00.120.6254.210.060.834kf7A GO:0005643 GO:0006406 GO:0006606 GO:0006999 GO:0017056 GO:0031990 GO:0044611
10.070.5814.720.080.834ifqA GO:0000059 GO:0005634 GO:0005643 GO:0006810 GO:0006999 GO:0015031 GO:0017056 GO:0044611 GO:0046822 GO:0051028
20.070.6104.220.060.824knhB GO:0005634 GO:0005643 GO:0006810 GO:0015031 GO:0051028
30.070.6124.400.050.834knhA GO:0005634 GO:0005643 GO:0006810 GO:0015031 GO:0051028
40.070.6164.470.080.865hb4B GO:0005634 GO:0005643 GO:0006810 GO:0015031 GO:0051028
50.070.5644.350.090.775ijnD GO:0000059 GO:0005634 GO:0005635 GO:0005643 GO:0005654 GO:0005737 GO:0006406 GO:0006409 GO:0006810 GO:0006913 GO:0007077 GO:0010827 GO:0015031 GO:0016020 GO:0016032 GO:0016925 GO:0017056 GO:0019083 GO:0031047 GO:0031965 GO:0034399 GO:0044611 GO:0051028 GO:0051292 GO:0075733 GO:1900034
60.070.4944.070.070.684f7rD GO:0019904
70.060.3985.890.070.681n1zA GO:0000287 GO:0008152 GO:0009507 GO:0009536 GO:0010333 GO:0016829 GO:0016853 GO:0046211 GO:0046872 GO:0047926
80.060.3296.360.030.594dozA GO:0000166 GO:0003723 GO:0005737 GO:0046872 GO:0051607
90.060.3575.950.040.601bagA GO:0003824 GO:0004556 GO:0005576 GO:0005975 GO:0008152 GO:0016787 GO:0016798 GO:0043169 GO:0046872
100.060.3375.440.040.531w62A GO:0005576 GO:0005737 GO:0007275 GO:0016020 GO:0016853 GO:0018112
110.060.3005.480.030.474hs7A GO:0005363 GO:0015768
120.060.2915.780.070.474dwjB GO:0000166 GO:0004798 GO:0005524 GO:0006233 GO:0006235 GO:0009165 GO:0016301 GO:0016310 GO:0016740 GO:0046939
130.060.3075.870.050.514q0mA GO:0004067 GO:0006520
140.060.3206.370.060.571k9xA GO:0004180 GO:0004181 GO:0006508 GO:0008233 GO:0008237 GO:0016787 GO:0046872 GO:0050897
150.060.2936.860.040.573wxeA GO:0004843 GO:0005829 GO:0006511 GO:0007346 GO:0016579 GO:0021551 GO:0032088 GO:0036459 GO:0061578 GO:0070266 GO:0070536 GO:1990108 GO:2001238 GO:2001242
160.060.2913.590.020.371xlyB GO:0003723 GO:0003729 GO:0005634 GO:0005737 GO:0005789 GO:0005934 GO:0006810 GO:0007533 GO:0008289 GO:0008298 GO:0051028
170.060.2606.530.070.471uamA GO:0005737 GO:0006400 GO:0008033 GO:0008168 GO:0008685 GO:0009019 GO:0016740 GO:0030488 GO:0032259 GO:0052906
180.060.2365.070.040.364g3kA GO:0000166 GO:0003677 GO:0005524 GO:0006351 GO:0006355 GO:0008134 GO:0043565


Consensus prediction of GO terms
 
Molecular Function GO:0005198
GO-Score 0.37
Biological Processes GO:0050658 GO:0045184 GO:0006997
GO-Score 0.48 0.48 0.37
Cellular Component GO:0043234 GO:0005643
GO-Score 0.37 0.34

(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.