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I-TASSER results for job id Rv1646

[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
10.08 4 1mz9E VDY Rep, Mult 14,18,21
20.06 3 2j9tA BO3 Rep, Mult 41,42,45,50,51,54
30.06 3 1mz9B VDY Rep, Mult 18,21,25
40.06 3 3lw5K CLA Rep, Mult 28,32
50.04 2 3e1aC NUC Rep, Mult 46,47
60.02 1 3rkoL LFA Rep, Mult 34,37,38,55
70.02 1 3s6lA ZN Rep, Mult 45,73
80.02 1 2xquB CVM Rep, Mult 105,109
90.02 1 2dyrK PGV Rep, Mult 72,73
100.02 1 3hykA MG Rep, Mult 45,91
110.02 1 3f1eT MG Rep, Mult 2,15
120.02 1 1vd5A GLY Rep, Mult 39,55
130.02 1 2wsf3 CLA Rep, Mult 91,94
140.02 1 3bvvA MPD Rep, Mult 28,96,99
150.02 1 3ri5A RI5 Rep, Mult 8,12

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
10.0602occN0.3856.310.0490.6291.9.3.1NA
20.0602z5xA0.3866.580.0530.6551.4.3.4NA
30.0601o5wC0.3916.150.0390.6481.4.3.4NA
40.0602q8gA0.3775.940.0580.5942.7.11.2NA
50.0601m56A0.3876.310.0510.6261.9.3.119
60.0603g61A0.3955.870.0410.5873.6.3.44NA
70.0602frvD0.3776.190.0650.6131.12.2.1NA
80.0601frvB0.3806.170.0620.6161.12.2.1NA
90.0601itwB0.3146.430.0340.5291.1.1.4256,57,234
100.0601fftA0.3886.210.0550.6261.10.3.-NA
110.0602ow6A0.3986.220.0560.6523.2.1.114NA
120.0601y8pA0.3886.110.0500.6232.7.11.2NA
130.0601i1iP0.3744.910.0410.5263.4.24.16NA
140.0601occA0.3856.230.0490.6231.9.3.119
150.0601cc1L0.3735.980.0610.5811.12.99.6223
160.0601yqwR0.3816.360.0670.6291.12.2.1NA
170.0601qleA0.3576.920.0640.6291.9.3.1NA
180.0603crlB0.3865.630.0450.5942.7.11.281,140
190.0603cxhN0.3775.180.0430.5321.10.2.239,111

(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
00.110.6794.510.090.922d4yA GO:0005198 GO:0005576 GO:0009288 GO:0009424 GO:0044780 GO:0071973
10.110.6824.520.090.934ut1A GO:0005198 GO:0009424 GO:0044780
20.070.4735.310.030.684a01A GO:0004427 GO:0005773 GO:0005774 GO:0006810 GO:0006811 GO:0009678 GO:0015992 GO:0016020 GO:0016021 GO:0016787 GO:0046872 GO:0055085
30.070.4665.900.050.724av3B GO:0000287 GO:0004427 GO:0005509 GO:0005886 GO:0005887 GO:0006810 GO:0006811 GO:0006814 GO:0009678 GO:0015081 GO:0015992 GO:0016020 GO:0016021 GO:0016787 GO:0030955 GO:0035725 GO:0042803 GO:0046872
40.060.4305.240.060.634av6A GO:0000287 GO:0004427 GO:0005509 GO:0005886 GO:0005887 GO:0006810 GO:0006811 GO:0006814 GO:0009678 GO:0015081 GO:0015992 GO:0016020 GO:0016021 GO:0016787 GO:0030955 GO:0035725 GO:0042803 GO:0046872
50.060.2876.590.040.493peiA GO:0004177 GO:0005622 GO:0005737 GO:0006508 GO:0008233 GO:0008235 GO:0016787 GO:0019538 GO:0030145 GO:0046872
60.060.2476.660.050.432wssA GO:0000166 GO:0005524 GO:0005739 GO:0005743 GO:0005753 GO:0005886 GO:0006754 GO:0006810 GO:0006811 GO:0015986 GO:0015991 GO:0015992 GO:0016020 GO:0016820 GO:0033178 GO:0045261 GO:0046034 GO:0046933 GO:0046961
70.060.3055.960.050.501n8pA GO:0003824 GO:0003962 GO:0004123 GO:0005737 GO:0008652 GO:0016829 GO:0019343 GO:0019344 GO:0019346 GO:0030170 GO:0042802 GO:0044540 GO:0071266 GO:0080146
80.060.3086.300.040.525bv7A GO:0004607 GO:0004623 GO:0005576 GO:0005615 GO:0006629 GO:0006644 GO:0006656 GO:0008202 GO:0008203 GO:0008374 GO:0016740 GO:0016746 GO:0030301 GO:0034186 GO:0034364 GO:0034372 GO:0034375 GO:0034435 GO:0042157 GO:0042158 GO:0042632 GO:0043691 GO:0046470 GO:0046688 GO:0051384 GO:0070062 GO:0090107
90.060.2826.940.040.503k5pA GO:0004617 GO:0006564 GO:0008152 GO:0016491 GO:0016597 GO:0016616 GO:0051287 GO:0055114
100.060.2964.730.030.412aekA GO:0016106 GO:0016829 GO:0045482
110.060.2886.730.040.504n0rA GO:0005975
120.060.2705.410.070.403l0mA GO:0000166 GO:0003824 GO:0005085 GO:0005524 GO:0005576 GO:0005622 GO:0006612 GO:0008152 GO:0008289 GO:0009405 GO:0016020 GO:0016740 GO:0016779 GO:0017137 GO:0018117 GO:0018260 GO:0033644 GO:0043087 GO:0043547 GO:0044161 GO:0044162 GO:0044600 GO:0070273 GO:0070733
130.060.2696.740.040.483v7dB GO:0000082 GO:0000086 GO:0004842 GO:0005634 GO:0007049 GO:0007067 GO:0007126 GO:0016363 GO:0016567 GO:0019005 GO:0030435 GO:0031146 GO:0042787 GO:0043130 GO:0043224 GO:0050815 GO:0051301 GO:0061630
140.060.2386.850.060.424gmvB GO:0005737 GO:0005856 GO:0005886 GO:0007165 GO:0016020 GO:0030027 GO:0030175 GO:0031252 GO:0042995 GO:0048675
150.060.1986.590.060.332wlkA GO:0005242 GO:0005244 GO:0006810 GO:0006811 GO:0006813 GO:0016020 GO:0016021 GO:0034765 GO:0071805
160.060.1665.730.030.262q1zB GO:0003677 GO:0006351 GO:0006355 GO:0046872
170.060.1474.490.040.202ipaB GO:0004725 GO:0016491 GO:0016787 GO:0030612 GO:0035335 GO:0046685 GO:0055114
180.060.1965.540.040.302v9qA GO:0002042 GO:0005737 GO:0005886 GO:0005887 GO:0006919 GO:0006935 GO:0007155 GO:0007156 GO:0007275 GO:0007399 GO:0007411 GO:0007507 GO:0008046 GO:0009986 GO:0016020 GO:0016021 GO:0016199 GO:0021836 GO:0030154 GO:0030275 GO:0030336 GO:0030424 GO:0033600 GO:0035025 GO:0035385 GO:0042802 GO:0042995 GO:0050772 GO:0050925 GO:0070100


Consensus prediction of GO terms
 
Molecular Function GO:0043169 GO:0016462 GO:0015405
GO-Score 0.36 0.36 0.36
Biological Processes GO:0070925 GO:0030031 GO:0044781 GO:0015672 GO:0006818
GO-Score 0.42 0.42 0.42 0.36 0.36
Cellular Component GO:0044461
GO-Score 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.