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I-TASSER results for job id Rv3478

[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
10.09 3 3lw5K CLA Rep, Mult 136,140
20.07 2 1q90M BCR Rep, Mult 254,258
30.03 1 3ak1D EDO Rep, Mult 262,269
40.03 1 2br7E EPE Rep, Mult 105,145
50.03 1 1s0bA CA Rep, Mult 36,40,41,43
60.03 1 4dv2F MG Rep, Mult 103,106
70.03 1 4rt4D III Rep, Mult 134,135
80.03 1 3fgoB CZA Rep, Mult 115,117,118,121,133,136,137,209,211
90.03 1 5absA ZN Rep, Mult 264,267
100.03 1 4mb2A ATP Rep, Mult 115,145
110.03 1 2g38B MN Rep, Mult 150,153,154
120.03 1 1izlA CLA Rep, Mult 142,146
130.03 1 3wuvE III Rep, Mult 246,257

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
10.0602fonB0.2987.280.0440.5061.3.3.6NA
20.0601w07B0.2997.330.0520.5111.3.3.6NA
30.0601jroB0.2996.870.0380.4881.1.1.204NA
40.0601jqnA0.2936.970.0330.4944.1.1.3192
50.0601bxrA0.2986.570.0480.4786.3.5.5134
60.0601z8lA0.2956.680.0640.4663.4.17.21150
70.0603btaA0.3415.950.0310.4913.4.24.69NA
80.0601w36C0.2707.460.0380.4763.1.11.564
90.0603fedA0.2477.200.0260.4223.4.17.21150
100.0602je8B0.3156.790.0310.5063.2.1.25NA
110.0601q8iA0.2647.060.0410.4482.7.7.7NA
120.0601jrpB0.2956.860.0370.4831.17.1.4NA
130.0602eabA0.3336.480.0550.5163.2.1.63NA
140.0602a4zA0.2766.910.0490.4732.7.1.153NA
150.0602uv8G0.3217.160.0350.5522.3.1.86NA
160.0602qnoA0.2986.410.0430.4633.2.1.447
170.0602x1cA0.3075.780.0530.4582.3.1.164NA
180.0601t3qB0.3056.950.0530.5041.3.99.17NA
190.0603hz3A0.2997.330.0380.5162.4.1.558

(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
00.110.6204.190.180.745gaoE GO:0000387 GO:0000398 GO:0000481 GO:0005634 GO:0005681 GO:0006397 GO:0008380 GO:0030529 GO:0045292 GO:0046540
10.060.3426.770.020.555gapA GO:0000244 GO:0000350 GO:0000386 GO:0000389 GO:0000398 GO:0003676 GO:0003723 GO:0005634 GO:0005681 GO:0005682 GO:0006397 GO:0008380 GO:0017070 GO:0030529 GO:0030619 GO:0030620 GO:0030623 GO:0046540 GO:0071013 GO:0097157
20.060.3387.160.040.583zefE GO:0000244 GO:0000350 GO:0000386 GO:0000389 GO:0000398 GO:0003676 GO:0003723 GO:0005634 GO:0005681 GO:0005682 GO:0006397 GO:0008380 GO:0017070 GO:0030529 GO:0030619 GO:0030620 GO:0030623 GO:0046540 GO:0071013 GO:0097157
30.060.2786.010.040.424ifqA GO:0000059 GO:0005634 GO:0005643 GO:0006810 GO:0006999 GO:0015031 GO:0017056 GO:0044611 GO:0046822 GO:0051028
40.060.2566.900.030.424knhA GO:0005634 GO:0005643 GO:0006810 GO:0015031 GO:0051028
50.060.2545.910.060.393bdzA GO:0004497 GO:0005506 GO:0016491 GO:0016705 GO:0016709 GO:0020037 GO:0046232 GO:0046872 GO:0055114
60.060.3746.400.050.585hb4B GO:0005634 GO:0005643 GO:0006810 GO:0015031 GO:0051028
70.060.2336.560.030.381bagA GO:0003824 GO:0004556 GO:0005576 GO:0005975 GO:0008152 GO:0016787 GO:0016798 GO:0043169 GO:0046872
80.060.2336.910.050.394hs7A GO:0005363 GO:0015768
90.060.2756.110.040.424knhB GO:0005634 GO:0005643 GO:0006810 GO:0015031 GO:0051028
100.060.2326.640.050.373wxeA 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
110.060.2586.240.070.405ijnD 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
120.060.2566.660.040.412w91A GO:0005576 GO:0005618 GO:0005737 GO:0016020 GO:0033925
130.060.2296.230.020.355gamA GO:0000244 GO:0000350 GO:0000386 GO:0000389 GO:0000398 GO:0003676 GO:0003723 GO:0005634 GO:0005681 GO:0005682 GO:0006397 GO:0008380 GO:0017070 GO:0030529 GO:0030619 GO:0030620 GO:0030623 GO:0046540 GO:0071013 GO:0097157
140.060.2376.350.080.371qb7A GO:0000166 GO:0003999 GO:0009116 GO:0016740 GO:0016757
150.060.2227.110.040.381w62A GO:0005576 GO:0005737 GO:0007275 GO:0016020 GO:0016853 GO:0018112
160.060.1906.060.030.294dwjB GO:0000166 GO:0004798 GO:0005524 GO:0006233 GO:0006235 GO:0009165 GO:0016301 GO:0016310 GO:0016740 GO:0046939
170.060.1875.890.030.281p9pA GO:0000287 GO:0002939 GO:0005737 GO:0005829 GO:0006400 GO:0008033 GO:0008168 GO:0008685 GO:0009019 GO:0016740 GO:0030488 GO:0032259 GO:0042802 GO:0052906
180.060.1995.930.050.301h9tA GO:0000062 GO:0003677 GO:0003700 GO:0005737 GO:0005829 GO:0006351 GO:0006355 GO:0006629 GO:0006631 GO:0019217 GO:0019395 GO:0045723 GO:0045892 GO:0045893


Consensus prediction of GO terms
 
Molecular Function GO:0030620 GO:0097157 GO:0030619 GO:0017070 GO:0000386 GO:0030623 GO:0017056
GO-Score 0.12 0.12 0.12 0.12 0.12 0.12 0.06
Biological Processes GO:0000377 GO:0016071
GO-Score 0.44 0.44
Cellular Component GO:0097526
GO-Score 0.44

(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.