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I-TASSER results for job id Rv1062

[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 2uzhA CDP Rep, Mult 191,193
20.06 2 1fiyA ASP Rep, Mult 17,21,49,56,69,70
30.06 2 1nnlA CA Rep, Mult 40,42,191
40.06 2 1zefA PHE Rep, Mult 146,201,202,205
50.06 2 1fntJ MG Rep, Mult 46,47,48
60.03 1 1khrA VIR Rep, Mult 155,189,191
70.03 1 3f1f1 MG Rep, Mult 22,23
80.03 1 4pkbA MAY Rep, Mult 11,12,13,48,49,173,191
90.03 1 3cmrA PO4 Rep, Mult 54,58,142
100.03 1 3epbB PYR Rep, Mult 8,9
110.03 1 1jqnA ASP Rep, Mult 21,25,53,60

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
10.0603eenA0.4394.620.1010.6142.3.1.3948
20.0601eg7A0.4135.960.0950.6846.3.4.3NA
30.0603im8A0.4274.370.0940.5722.3.1.3948,242
40.0602vz8A0.4385.010.0920.6392.3.1.85NA
50.0601nm2A0.4294.500.0970.6002.3.1.3948
60.0601ehiA0.4085.750.0570.6466.3.2.420,143
70.0601zedA0.4585.910.0570.7583.1.3.1NA
80.0602qj3B0.4334.590.1350.6112.3.1.39NA
90.0601cp2B0.3985.730.0750.6461.18.6.1NA
100.0601gimA0.4075.800.0600.6496.3.4.4169,198
110.0602c2nA0.4094.430.0820.5542.3.1.3948
120.0601k7hA0.4636.260.0650.7863.1.3.1NA
130.0601cjyA0.6593.680.0920.8213.1.1.4,3.1.1.513
140.0602jfdA0.4474.550.1060.6182.3.1.8557
150.0601alkA0.4536.170.0650.7653.1.3.1NA
160.0602f6dA0.4126.590.0480.7333.2.1.3NA
170.0603kvnX0.4075.450.0860.6253.1.1.1NA
180.0603e2dA0.4566.100.0740.7583.1.3.1NA
190.0603hidA0.4036.240.0670.6816.3.4.4NA

(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
00.320.6813.500.160.824akxB GO:0006629 GO:0008152
10.270.7353.340.130.884akfA GO:0006629 GO:0008152
20.270.7542.220.250.825fyaB GO:0006629 GO:0008152 GO:0009279 GO:0016020 GO:0016021 GO:0016787 GO:0019867
30.230.6303.610.150.784qmkA GO:0006629 GO:0008152
40.220.7143.260.140.861oxwC GO:0005773 GO:0006629 GO:0006952 GO:0008152 GO:0016042 GO:0016787 GO:0045735
50.120.3845.840.060.611of6A GO:0003824 GO:0003849 GO:0008652 GO:0009058 GO:0009073 GO:0009423 GO:0016740
60.060.3646.440.040.642ceqA GO:0004553 GO:0004565 GO:0005975 GO:0008152 GO:0008422 GO:0016787 GO:0016798 GO:1901657
70.060.3686.460.050.643s27H GO:0001666 GO:0005829 GO:0005985 GO:0006970 GO:0009409 GO:0009413 GO:0009414 GO:0009506 GO:0009744 GO:0009749 GO:0010555 GO:0016157 GO:0016740 GO:0016757 GO:0046686 GO:0072708
80.060.3166.360.050.543wstI GO:0005829 GO:0006355 GO:0006479 GO:0008168 GO:0008469 GO:0016740 GO:0019918 GO:0019919 GO:0032259 GO:0034969 GO:0035241 GO:0035242
90.060.3425.830.070.551j93A GO:0004853 GO:0006779 GO:0006782 GO:0009507 GO:0009536 GO:0015995 GO:0016829 GO:0016831
100.060.3285.930.080.533pf8A GO:0016787
110.060.2916.660.040.523ceaA GO:0000166 GO:0008152 GO:0016491 GO:0055114
120.060.4354.820.090.624rpmA GO:0003824 GO:0008152 GO:0016740
130.060.3156.150.050.514wywA GO:0000166 GO:0001172 GO:0003723 GO:0003724 GO:0003968 GO:0004197 GO:0004386 GO:0005198 GO:0005216 GO:0005524 GO:0006351 GO:0006417 GO:0006508 GO:0006810 GO:0006811 GO:0008233 GO:0008234 GO:0016020 GO:0016032 GO:0016740 GO:0016779 GO:0016787 GO:0017111 GO:0018144 GO:0019012 GO:0019028 GO:0019030 GO:0019062 GO:0019065 GO:0019082 GO:0030430 GO:0033644 GO:0034220 GO:0039520 GO:0039525 GO:0039544 GO:0039611 GO:0039690 GO:0039694 GO:0039707 GO:0044161 GO:0044162 GO:0044385 GO:0046718 GO:0051259 GO:0075509 GO:0075512
140.060.2735.850.080.444nmlA GO:0004751 GO:0009052 GO:0016853
150.060.3246.010.050.534nyzA GO:0000166 GO:0001172 GO:0003723 GO:0003724 GO:0003968 GO:0004197 GO:0004386 GO:0005198 GO:0005216 GO:0005524 GO:0006351 GO:0006508 GO:0006810 GO:0006811 GO:0008233 GO:0008234 GO:0016020 GO:0016032 GO:0016740 GO:0016779 GO:0016787 GO:0017111 GO:0018144 GO:0019012 GO:0019028 GO:0019030 GO:0019062 GO:0030430 GO:0030683 GO:0033644 GO:0034220 GO:0039503 GO:0039520 GO:0039522 GO:0039540 GO:0039544 GO:0039657 GO:0039694 GO:0039707 GO:0042025 GO:0044161 GO:0044162 GO:0044385 GO:0046718 GO:0051259
160.060.2935.900.040.481nrjB GO:0000166 GO:0003924 GO:0005047 GO:0005525 GO:0005783 GO:0005785 GO:0005789 GO:0006614 GO:0016020 GO:0016021 GO:0030176 GO:0045047
170.060.2916.590.030.524ohiA GO:0000077 GO:0000187 GO:0004721 GO:0004725 GO:0004726 GO:0005070 GO:0005158 GO:0005634 GO:0005737 GO:0005739 GO:0005829 GO:0006470 GO:0006629 GO:0006641 GO:0007173 GO:0007229 GO:0007409 GO:0007420 GO:0007507 GO:0008543 GO:0009755 GO:0009967 GO:0014066 GO:0016303 GO:0016311 GO:0016787 GO:0016791 GO:0019904 GO:0021697 GO:0030168 GO:0030220 GO:0030971 GO:0031295 GO:0031748 GO:0032528 GO:0033277 GO:0033628 GO:0033629 GO:0035264 GO:0035265 GO:0035335 GO:0035855 GO:0036092 GO:0036302 GO:0038127 GO:0040014 GO:0042445 GO:0042593 GO:0043234 GO:0043254 GO:0043274 GO:0043560 GO:0045931 GO:0046676 GO:0046825 GO:0046854 GO:0046887 GO:0046888 GO:0046934 GO:0048008 GO:0048011 GO:0048013 GO:0048015 GO:0048609 GO:0048806 GO:0048839 GO:0048873 GO:0050900 GO:0051428 GO:0051463 GO:0060020 GO:0060125 GO:0060325 GO:0060338 GO:0061582 GO:0070374 GO:2001275
180.060.2845.810.090.463ervA GO:0016020 GO:0016021


Consensus prediction of GO terms
 
Molecular Function GO:0016787
GO-Score 0.43
Biological Processes GO:0006629 GO:0044712 GO:1901575 GO:0006950
GO-Score 0.78 0.44 0.44 0.44
Cellular Component GO:0019867 GO:0044462 GO:0030313 GO:0044444 GO:0043231 GO:0031224
GO-Score 0.53 0.53 0.53 0.44 0.44 0.42

(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.