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I-TASSER results for job id Rv3271c

[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 3 3es3A AU Rep, Mult 72,168,172
20.08 3 3e2cB EDO Rep, Mult 40,43,44,80,146,150,165,169
30.08 3 1bfrA MN Rep, Mult 51,73,143,169,172
40.08 3 4zttC OXY Rep, Mult 44,73,76,143,146,169,172
50.06 2 4ittB FE Rep, Mult 54,65,68,69,140,175
60.03 1 3h90A ZN Rep, Mult 86,90
70.03 1 2qfiB ZN Rep, Mult 176,179,196,203
80.03 1 3rkoN LFA Rep, Mult 143,146,147,150,172,173
90.03 1 3gaiA B12 Rep, Mult 82,86,94,95,98

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
10.0601uzrB0.4595.150.0760.7121.17.4.1NA
20.0601frvB0.4664.840.0950.7071.12.2.1NA
30.0603e6sF0.4363.390.0780.5451.16.3.149,51,67
40.0602idxC0.4644.170.0750.6442.5.1.17139
50.0602occN0.4405.740.0600.7521.9.3.1NA
60.0601h2aL0.4644.900.0710.7071.12.2.1NA
70.0601biqB0.4714.990.0510.7251.17.4.1NA
80.0601rsrB0.4735.010.0510.7301.17.4.1NA
90.0603a68R0.4613.400.0510.5681.16.3.1146
100.0601yfmA0.4604.900.0710.6804.2.1.2NA
110.0601i0aA0.3685.350.0890.5954.3.2.1NA
120.0601occA0.4425.870.0600.7611.9.3.1NA
130.0602g2dA0.4444.220.0590.6042.5.1.17145
140.0601h2rL0.4644.900.0710.7071.12.2.1NA
150.0601tj7A0.4434.470.0580.6494.3.2.1NA
160.0603e04D0.4504.600.0650.6584.2.1.2NA
170.0602pfmA0.4444.660.0630.6494.3.2.2NA
180.0601f1oA0.4195.040.0450.6404.3.2.2NA
190.0601yrqI0.4654.850.0770.7031.12.2.1NA

(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
00.340.8651.110.190.903j1zP GO:0005886 GO:0006810 GO:0006812 GO:0008324 GO:0010043 GO:0015086 GO:0015093 GO:0015341 GO:0015684 GO:0016020 GO:0016021 GO:0055085 GO:0061088 GO:0070574 GO:0071577 GO:1903874
10.090.5724.120.100.812qfiA GO:0005215 GO:0005886 GO:0006810 GO:0006811 GO:0006812 GO:0006829 GO:0006876 GO:0006882 GO:0008324 GO:0010043 GO:0015086 GO:0015093 GO:0015341 GO:0015684 GO:0015691 GO:0016020 GO:0016021 GO:0046873 GO:0055072 GO:0055085 GO:0061088 GO:0070574 GO:0071577 GO:0098655 GO:1903874
20.070.5434.950.070.824a01A GO:0004427 GO:0005773 GO:0005774 GO:0006810 GO:0006811 GO:0009678 GO:0015992 GO:0016020 GO:0016021 GO:0016787 GO:0046872 GO:0055085
30.070.5155.150.070.814av6A 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
40.070.5305.220.100.844av3B 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
50.060.3175.800.040.555bv7A 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
60.060.3205.510.040.503l0mA 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
70.060.3224.960.080.503k5pA GO:0004617 GO:0006564 GO:0008152 GO:0016491 GO:0016597 GO:0016616 GO:0051287 GO:0055114
80.060.3104.980.050.463l0iC 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
90.060.2816.480.060.533v76A GO:0016491 GO:0055114
100.060.2744.710.070.412ipaB GO:0004725 GO:0016491 GO:0016787 GO:0030612 GO:0035335 GO:0046685 GO:0055114
110.060.2626.030.030.465b6oA GO:0000166 GO:0000175 GO:0001172 GO:0003676 GO:0003723 GO:0003725 GO:0003727 GO:0003968 GO:0004197 GO:0004386 GO:0004482 GO:0004483 GO:0004518 GO:0004519 GO:0004527 GO:0005524 GO:0006351 GO:0006370 GO:0006508 GO:0008168 GO:0008233 GO:0008234 GO:0008242 GO:0008270 GO:0016020 GO:0016021 GO:0016032 GO:0016740 GO:0016779 GO:0016787 GO:0016788 GO:0016817 GO:0016896 GO:0019079 GO:0019082 GO:0019083 GO:0030430 GO:0030683 GO:0032259 GO:0033644 GO:0036265 GO:0036459 GO:0039502 GO:0039503 GO:0039519 GO:0039520 GO:0039549 GO:0039579 GO:0039595 GO:0039604 GO:0039644 GO:0039648 GO:0039657 GO:0039690 GO:0039694 GO:0039714 GO:0044172 GO:0044220 GO:0046872 GO:0071108 GO:0080009 GO:0090305 GO:0090503 GO:1990380 GO:2000158
120.060.1934.690.020.293k3cA GO:0000155 GO:0000160 GO:0000287 GO:0003824 GO:0004035 GO:0005622 GO:0006355 GO:0016311 GO:0016791 GO:0023014 GO:0030145
130.060.2666.510.040.514gmvB GO:0005737 GO:0005856 GO:0005886 GO:0007165 GO:0016020 GO:0030027 GO:0030175 GO:0031252 GO:0042995 GO:0048675
140.060.2716.050.060.492wlkA GO:0005242 GO:0005244 GO:0006810 GO:0006811 GO:0006813 GO:0016020 GO:0016021 GO:0034765 GO:0071805
150.060.2134.610.030.311vipA GO:0004623 GO:0005509 GO:0005576 GO:0006629 GO:0016042 GO:0016787 GO:0046872
160.060.2344.530.050.331flcB GO:0001681 GO:0016020 GO:0016021 GO:0016032 GO:0016787 GO:0016788 GO:0019012 GO:0019031 GO:0019062 GO:0019064 GO:0020002 GO:0033644 GO:0039654 GO:0039663 GO:0046718 GO:0046789 GO:0055036
170.060.2114.340.050.302zztA GO:0005385 GO:0005886 GO:0006810 GO:0006812 GO:0008324 GO:0010043 GO:0016020 GO:0016021 GO:0055085 GO:0061088 GO:0071577 GO:0098655
180.060.1953.980.080.263byrA GO:0005886 GO:0006810 GO:0006812 GO:0008324 GO:0016020 GO:0016021 GO:0046872 GO:0055085 GO:0098655


Consensus prediction of GO terms
 
Molecular Function GO:0015341 GO:0015093 GO:0015086 GO:0016462 GO:0043169 GO:0015405
GO-Score 0.40 0.40 0.40 0.37 0.37 0.37
Biological Processes GO:0070574 GO:0071577 GO:0061088 GO:0010043 GO:1903874 GO:0015672 GO:0006818
GO-Score 0.40 0.40 0.40 0.40 0.40 0.37 0.37
Cellular Component GO:0016021 GO:0005886
GO-Score 0.51 0.48

(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.