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I-TASSER results for job id Rv1100

[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
10.11 6 4kanB DZY Rep, Mult 216,220
20.04 2 2ha7A BCH Rep, Mult 41,104
30.04 2 1fiqA FES Rep, Mult 144,145,206,207,208,218,220
40.04 2 4f8hD LMD Rep, Mult 217,221
50.02 1 2wieB CVM Rep, Mult 55,56,59
60.02 1 1o7lC MOO Rep, Mult 202,203,205
70.02 1 1nh0A III Rep, Mult 175,177
80.02 1 3sm4A NUC Rep, Mult 34,42
90.02 1 1cgpA CMP Rep, Mult 220,224
100.02 1 4ukiS MG Rep, Mult 142,215
110.02 1 2vn4A MAN Rep, Mult 105,106
120.02 1 2wieB CVM Rep, Mult 59,60
130.02 1 3ndvA AIC Rep, Mult 43,46
140.02 1 2idkA C2F Rep, Mult 143,147
150.02 1 2d4qB POP Rep, Mult 85,89
160.02 1 1bwuA MAN Rep, Mult 143,152,157,212
170.02 1 2ia5C MG Rep, Mult 152,154
180.02 1 2voyH III Rep, Mult 214,217
190.02 1 2ig9B CA Rep, Mult 184,185

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
10.0603fvyA0.3926.390.0510.7383.4.14.4NA
20.0602ebsB0.3855.580.0740.6393.2.1.15030
30.0602d09A0.3806.050.0640.6691.14.-.-NA
40.0602z36B0.3745.970.0670.6441.-.-.-NA
50.0601h0hA0.3865.750.0430.6311.2.1.2NA
60.0601ug9A0.3795.990.0530.6693.2.1.70NA
70.0601fo4A0.3915.920.0440.6691.17.1.4NA
80.0601tt0A0.3856.040.0570.6821.1.3.10NA
90.0603lssB0.3855.830.0340.6576.1.1.11202
100.0601wleB0.3765.560.0500.6146.1.1.11NA
110.0601f0iA0.3436.030.0370.6013.1.4.4NA
120.0602ze4A0.3845.720.0690.6573.1.4.4NA
130.0603g4dA0.3876.080.0630.6744.2.3.13NA
140.0603b9jI0.2235.200.0440.3521.17.1.4,1.17.3.2204
150.0603b9jC0.3386.210.0470.6091.17.3.2,1.17.1.4NA
160.0601j38A0.3785.660.0340.6353.4.15.1NA
170.0601hxgA0.3965.990.0580.6824.2.3.9,4.1.99.7NA
180.0601xc6A0.3786.500.0680.7123.2.1.23225
190.0601h2aL0.3695.960.0490.6481.12.2.1NA

(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
00.130.5554.880.080.833j6vI GO:0000462 GO:0003735 GO:0005730 GO:0005739 GO:0005743 GO:0005763 GO:0005840 GO:0006412 GO:0030529 GO:0044822 GO:0070124 GO:0070125
10.060.4105.840.020.704kqeA GO:0000166 GO:0004081 GO:0004812 GO:0004820 GO:0005524 GO:0005654 GO:0005737 GO:0005739 GO:0005759 GO:0005829 GO:0006412 GO:0006418 GO:0006426 GO:0015966 GO:0016874 GO:0030141 GO:0030424 GO:0042995 GO:0046983 GO:0070062
20.060.3715.790.030.634qeiA GO:0000166 GO:0004081 GO:0004812 GO:0004820 GO:0005524 GO:0005654 GO:0005737 GO:0005739 GO:0005759 GO:0005829 GO:0006412 GO:0006418 GO:0006426 GO:0015966 GO:0016874 GO:0030141 GO:0030424 GO:0042995 GO:0046983 GO:0070062
30.060.3665.870.050.631b76A GO:0000166 GO:0004812 GO:0004820 GO:0005524 GO:0005737 GO:0006412 GO:0006418 GO:0006426 GO:0016874 GO:0046983
40.060.3695.480.070.614kr3A GO:0000166 GO:0004081 GO:0004812 GO:0004820 GO:0005524 GO:0005654 GO:0005737 GO:0005739 GO:0005759 GO:0005829 GO:0006412 GO:0006418 GO:0006426 GO:0015966 GO:0016874 GO:0030141 GO:0030424 GO:0042995 GO:0046983 GO:0070062
50.060.3935.640.050.641kqfA GO:0008430 GO:0008863 GO:0009055 GO:0009061 GO:0009326 GO:0015944 GO:0016020 GO:0016491 GO:0030151 GO:0030288 GO:0036397 GO:0042597 GO:0043546 GO:0045333 GO:0046872 GO:0047111 GO:0051536 GO:0051539 GO:0055114
60.060.3495.830.040.601g8kA GO:0016491 GO:0030151 GO:0046872 GO:0050611 GO:0051536 GO:0051538 GO:0055114
70.060.3365.870.030.562i4nB GO:0000166 GO:0004812 GO:0004827 GO:0005524 GO:0005737 GO:0006412 GO:0006418 GO:0006433 GO:0016874
80.060.3266.070.070.591fohC GO:0004497 GO:0005737 GO:0016491 GO:0018662 GO:0019336 GO:0019439 GO:0055114 GO:0071949
90.060.3146.340.020.584aayA GO:0016491 GO:0030151 GO:0046872 GO:0051536 GO:0051538 GO:0055114
100.060.3445.900.070.601g5hD GO:0001701 GO:0003677 GO:0003887 GO:0004820 GO:0005739 GO:0006260 GO:0006281 GO:0006426 GO:0016740 GO:0016779 GO:0022904 GO:0032042 GO:0042645 GO:0042802 GO:0070062 GO:0070584 GO:0071897
110.060.3246.830.030.641ogyA GO:0005506 GO:0006777 GO:0008940 GO:0009055 GO:0016491 GO:0030151 GO:0042128 GO:0042597 GO:0046872 GO:0051536 GO:0051539 GO:0055114
120.060.3476.730.070.672nyaA GO:0005506 GO:0006777 GO:0008940 GO:0009055 GO:0009061 GO:0016491 GO:0030151 GO:0030288 GO:0042128 GO:0042597 GO:0046872 GO:0051536 GO:0051539 GO:0055114
130.060.3056.520.070.581eu1A GO:0009055 GO:0016491 GO:0030151 GO:0042597 GO:0046872 GO:0050626 GO:0055114
140.060.3505.880.060.602g4cA GO:0000262 GO:0001701 GO:0003677 GO:0003887 GO:0004820 GO:0005739 GO:0005759 GO:0006260 GO:0006261 GO:0006281 GO:0006426 GO:0007005 GO:0016740 GO:0016779 GO:0022904 GO:0032042 GO:0042645 GO:0042802 GO:0070062 GO:0070584 GO:0071897
150.060.3376.120.030.582j3lB GO:0000166 GO:0002161 GO:0004812 GO:0004827 GO:0005524 GO:0005737 GO:0006412 GO:0006418 GO:0006433 GO:0006450 GO:0016874
160.060.3476.230.050.633egwA GO:0005886 GO:0008940 GO:0009055 GO:0009061 GO:0009325 GO:0016020 GO:0016491 GO:0030151 GO:0031224 GO:0031235 GO:0042126 GO:0042128 GO:0043546 GO:0044799 GO:0046872 GO:0051536 GO:0051539 GO:0055114
170.060.3346.150.040.602v45A GO:0005506 GO:0006777 GO:0008940 GO:0009055 GO:0016491 GO:0030151 GO:0042128 GO:0042597 GO:0046872 GO:0051536 GO:0051539 GO:0055114
180.060.3855.750.040.631h0hA GO:0008863 GO:0009055 GO:0016491 GO:0030151 GO:0042597 GO:0043546 GO:0045333 GO:0046872 GO:0047111 GO:0051536 GO:0051539 GO:0055114


Consensus prediction of GO terms
 
Molecular Function GO:0005515 GO:0035639 GO:0032550 GO:0032559 GO:0004812 GO:0008796
GO-Score 0.47 0.47 0.47 0.47 0.47 0.36
Biological Processes GO:0043039 GO:0015965 GO:0015960 GO:0006412
GO-Score 0.47 0.36 0.36 0.34
Cellular Component GO:0043005 GO:0044429 GO:0099503 GO:0012505 GO:1903561 GO:0031981
GO-Score 0.36 0.36 0.36 0.36 0.36 0.36

(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.