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I-TASSER results for job id Rv3136

[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
10.06 2 3qksB III Rep, Mult 76,78,79,82,83
20.03 1 2g381 III Rep, Mult 3,14,15,17,18,19,20,23,24,27,30,31,33,34,37,38,40,41,44,45,48,51,55,65,72,75,83,86,90,97,154,155,158,162
30.03 1 4owfB III Rep, Mult 63,66,67,70,74
40.03 1 5d51L KR Rep, Mult 15,104,151,154,155
50.03 1 2wse1 CLA Rep, Mult 110,114
60.03 1 2g38B MN Rep, Mult 149,152,153
70.03 1 1r6nA ALQ Rep, Mult 117,118,133
80.03 1 1wdz0 III Rep, Mult 18,20,23,27,30,31,34,37,38,40,41,44,47,48,51,52,55,56,59,62,65,68,69,72,76,90,140,147,148,151,155,156,158,159,163,166,167,168
90.03 1 2o7eA PMI Rep, Mult 116,137,140
100.03 1 2vrzA ZN Rep, Mult 81,84
110.03 1 1l6lH BOG Rep, Mult 139,140,143
120.03 1 3lw5A PQN Rep, Mult 44,45,50,51,52,69
130.03 1 2o01A PQN Rep, Mult 14,15,18,20,21,94
140.03 1 2vs0B ZN Rep, Mult 36,84
150.03 1 5klbA CA Rep, Mult 86,89

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
10.0602vdcA0.3516.520.0500.5681.4.1.13NA
20.0601ea0A0.3526.560.0500.5711.4.1.13NA
30.0602occN0.3526.450.0450.5581.9.3.1NA
40.0602vdcF0.3477.050.0450.5871.4.1.1319
50.0601m56A0.3626.250.0380.5601.9.3.1NA
60.0602dq3A0.3486.650.0460.5716.1.1.11NA
70.0603czoB0.3905.720.0910.5874.3.1.3NA
80.0603bkkA0.3506.660.0590.5683.4.15.1NA
90.0601wleB0.3616.980.0450.6036.1.1.1137,41
100.0601xmeA0.3676.350.0610.5791.9.3.1NA
110.0601occA0.3466.770.0410.5681.9.3.1NA
120.0601y2mB0.3656.680.0620.5904.3.1.2423
130.0602h1nA0.3466.630.0450.5583.4.24.-NA
140.0601b8fA0.3666.120.1040.5764.3.1.3NA
150.0602r7oA0.3557.010.0550.5972.7.7.4823,299
160.0601i1iP0.3706.500.0230.5843.4.24.169
170.0602fonB0.3496.920.0550.5921.3.3.6NA
180.0602qnoA0.3266.800.0500.5453.2.1.4NA
190.0602ohyB0.3986.040.0900.6165.4.3.6NA

(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
00.190.3992.970.300.454kxrB GO:0005576 GO:0009405 GO:0009986
10.060.4217.140.050.734a01A GO:0004427 GO:0005773 GO:0005774 GO:0006810 GO:0006811 GO:0009678 GO:0015992 GO:0016020 GO:0016021 GO:0016787 GO:0046872 GO:0055085
20.060.3697.040.060.634av6A 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
30.060.4036.230.040.614ka7A GO:0004222 GO:0005739 GO:0005759 GO:0005829 GO:0006508 GO:0006518 GO:0008233 GO:0008237 GO:0009507 GO:0009536 GO:0009570 GO:0016787 GO:0046872
40.060.3896.440.070.634av3B 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
50.060.3706.500.020.581i1iP GO:0004222 GO:0005737 GO:0005739 GO:0005758 GO:0005829 GO:0006508 GO:0006518 GO:0008233 GO:0008237 GO:0016787 GO:0046872 GO:0070012
60.060.3486.130.040.532qr4A GO:0004222 GO:0006508 GO:0008237
70.060.3296.860.030.542o36A GO:0004222 GO:0005737 GO:0005758 GO:0006508 GO:0006518 GO:0008233 GO:0008237 GO:0016787 GO:0042277 GO:0046872
80.060.4106.350.050.631y791 GO:0004180 GO:0004222 GO:0005737 GO:0005829 GO:0006508 GO:0006518 GO:0008233 GO:0008237 GO:0016787 GO:0030288 GO:0046872
90.060.2536.810.050.425ez7A GO:0016491 GO:0055114
100.060.2656.820.040.433jctb GO:0000054 GO:0000166 GO:0005525 GO:0005634 GO:0005730 GO:0006364 GO:0030687 GO:0042254 GO:0042273 GO:1902626
110.060.2026.410.050.321p33B GO:0006729 GO:0016491 GO:0031427 GO:0047040 GO:0055114
120.060.2326.650.050.383k5pA GO:0004617 GO:0006564 GO:0008152 GO:0016491 GO:0016597 GO:0016616 GO:0051287 GO:0055114
130.060.2415.830.040.353l0iC 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
140.060.2457.110.050.435bv7A 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
150.060.2245.080.070.302wlkA GO:0005242 GO:0005244 GO:0006810 GO:0006811 GO:0006813 GO:0016020 GO:0016021 GO:0034765 GO:0071805
160.060.2216.900.050.373l0mA 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
170.060.1906.910.040.322wsuB GO:0007155 GO:0019028 GO:0019058 GO:0019062 GO:0030246
180.060.2107.890.050.404qdhA GO:0001932 GO:0002224 GO:0002237 GO:0002376 GO:0002730 GO:0002755 GO:0004888 GO:0005149 GO:0005737 GO:0005764 GO:0005768 GO:0005783 GO:0005789 GO:0005886 GO:0006954 GO:0006955 GO:0007165 GO:0007252 GO:0007409 GO:0009615 GO:0010628 GO:0016020 GO:0016021 GO:0016323 GO:0016324 GO:0030277 GO:0031410 GO:0032009 GO:0032088 GO:0032640 GO:0032715 GO:0032717 GO:0032722 GO:0032725 GO:0032728 GO:0032733 GO:0032735 GO:0032741 GO:0032755 GO:0032757 GO:0032760 GO:0034122 GO:0034123 GO:0034162 GO:0035197 GO:0042346 GO:0043123 GO:0043507 GO:0045078 GO:0045087 GO:0045335 GO:0045356 GO:0045359 GO:0045944 GO:0050707 GO:0050727 GO:0050729 GO:0050829 GO:0050864 GO:0051092 GO:0051607 GO:0051770 GO:1901895 GO:1902350


Consensus prediction of GO terms
 
Molecular Function GO:0043169 GO:0016462 GO:0015405
GO-Score 0.47 0.36 0.36
Biological Processes GO:0051704 GO:0006818 GO:0015672
GO-Score 0.39 0.36 0.36
Cellular Component GO:0044464
GO-Score 0.32

(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.