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I-TASSER results for job id Rv1072

[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 3 1oczB HEA Rep, Mult 185,225
20.04 2 2nr9A PA6 Rep, Mult 268,272
30.04 2 3nwyA GTP Rep, Mult 269,270
40.04 2 2q8hA TF4 Rep, Mult 95,182,221,260,263
50.02 1 2h2sA SEK Rep, Mult 54,58,250
60.02 1 3qbgA 22B Rep, Mult 230,231,234,250,257,264
70.02 1 1pprM PID Rep, Mult 144,148
80.02 1 2h2sB SEK Rep, Mult 91,92,93,119
90.02 1 5c65A 37X Rep, Mult 89,122
100.02 1 1y66B DIO Rep, Mult 262,265,269
110.02 1 3owaA FAD Rep, Mult 62,157,160,257
120.02 1 3swoC UNX Rep, Mult 93,94,119,120,121
130.02 1 3lw52 CLA Rep, Mult 217,221
140.02 1 3pyrI MG Rep, Mult 261,264
150.02 1 1xmeC HAS Rep, Mult 253,257
160.02 1 4amiA 2CV Rep, Mult 221,225
170.02 1 1fbmD RTL Rep, Mult 255,262
180.02 1 1vcrA CLA Rep, Mult 120,176
190.02 1 2h2sA SEK Rep, Mult 63,65,113
200.02 1 1kzuE BCL Rep, Mult 228,231

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
10.0601jxaA0.4056.020.0520.6622.6.1.16NA
20.0603djlA0.4236.090.0780.6941.3.99.-NA
30.0602ix6E0.4435.390.0530.6691.3.3.697
40.0603mddA0.4075.710.0730.6371.3.99.3126,128,130
50.0602fonB0.4155.340.0390.6041.3.3.6NA
60.0602g3mF0.4015.890.0540.6333.2.1.20NA
70.0601ivhA0.4425.520.0530.6731.3.99.10NA
80.0601frvB0.4024.980.0560.5651.12.2.1NA
90.0601h2aL0.4014.930.0550.5611.12.2.1NA
100.0602r0nA0.4385.320.0770.6581.3.99.7NA
110.0601j36A0.4216.040.0300.7193.4.15.169
120.0602frvD0.4035.070.0560.5681.12.2.162,254
130.0601h2rL0.4034.960.0560.5651.12.2.1261
140.0603d9dA0.4395.500.0650.6691.7.3.1NA
150.0601u8vA0.4145.340.0320.6335.3.3.3NA
160.0602jifA0.4105.730.0550.6401.3.99.-NA
170.0601bucA0.4415.270.0870.6551.3.99.294
180.0601j38A0.4235.940.0300.7093.4.15.1NA
190.0601ukwA0.4195.650.1080.6911.3.99.3267

(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
00.260.7151.310.160.744pgrA GO:0005886 GO:0016020 GO:0016021
10.070.4056.020.070.654o5mC GO:0003995 GO:0008152 GO:0016491 GO:0016627 GO:0050660 GO:0055114
20.070.4195.650.110.691ukwA GO:0000166 GO:0003995 GO:0008152 GO:0016491 GO:0016627 GO:0050660 GO:0055114
30.070.4395.530.100.674u83A GO:0003995 GO:0008152 GO:0016491 GO:0016627 GO:0050660 GO:0055114
40.070.4435.670.070.694m9aB GO:0003995 GO:0008152 GO:0016491 GO:0016627 GO:0050660 GO:0055114
50.070.4455.330.060.663pfdC GO:0003995 GO:0008152 GO:0016491 GO:0016627 GO:0050660 GO:0055114
60.070.4365.740.050.682ix6A GO:0000062 GO:0003995 GO:0003997 GO:0005777 GO:0005829 GO:0006629 GO:0006631 GO:0006635 GO:0008152 GO:0009055 GO:0009514 GO:0009793 GO:0016491 GO:0016627 GO:0033539 GO:0046459 GO:0050660 GO:0052890 GO:0055088 GO:0055114
70.070.4435.620.060.683oibA GO:0003995 GO:0008152 GO:0016491 GO:0016627 GO:0050660 GO:0055114
80.070.4395.500.070.673d9dA GO:0000166 GO:0003995 GO:0006807 GO:0008152 GO:0016491 GO:0016627 GO:0050141 GO:0050660 GO:0052664 GO:0055114 GO:0071949
90.070.4235.820.050.672wbiB GO:0000062 GO:0003995 GO:0004466 GO:0005634 GO:0005739 GO:0005743 GO:0005777 GO:0006635 GO:0008152 GO:0009055 GO:0016491 GO:0016627 GO:0017099 GO:0031966 GO:0033539 GO:0050660 GO:0052890 GO:0055088 GO:0055114 GO:0070991
100.070.4425.130.070.653sf6A GO:0003995 GO:0008152 GO:0016491 GO:0016627 GO:0050660 GO:0055114
110.070.4425.340.090.672a1tC GO:0000062 GO:0003995 GO:0005634 GO:0005739 GO:0005759 GO:0005777 GO:0006629 GO:0006631 GO:0006635 GO:0008152 GO:0009055 GO:0016491 GO:0016627 GO:0019254 GO:0030424 GO:0033539 GO:0042802 GO:0045329 GO:0050660 GO:0051791 GO:0051793 GO:0052890 GO:0055088 GO:0055114 GO:0070062 GO:0070991
120.070.4315.350.040.655jscA GO:0003995 GO:0008152 GO:0016491 GO:0016627 GO:0050660 GO:0055114
130.070.4375.350.080.662r0mA GO:0000062 GO:0003995 GO:0004361 GO:0005739 GO:0005759 GO:0006554 GO:0006568 GO:0006637 GO:0008152 GO:0009055 GO:0016491 GO:0016627 GO:0019395 GO:0033539 GO:0046949 GO:0050660 GO:0052890 GO:0055088 GO:0055114
140.070.4425.080.070.653swoA GO:0003995 GO:0008152 GO:0016491 GO:0016627 GO:0050660 GO:0055114
150.070.4305.640.050.664x28C GO:0000062 GO:0003995 GO:0008152 GO:0009055 GO:0016627 GO:0033539 GO:0050660 GO:0052890 GO:0055088 GO:0055114
160.070.4265.640.050.662dvlA GO:0000166 GO:0003995 GO:0008152 GO:0016491 GO:0016627 GO:0050660 GO:0055114
170.070.4425.520.050.671ivhA GO:0000062 GO:0003995 GO:0005739 GO:0005759 GO:0006552 GO:0008152 GO:0008470 GO:0009055 GO:0009083 GO:0016491 GO:0016627 GO:0033539 GO:0050660 GO:0052890 GO:0055088 GO:0055114
180.070.4475.240.080.664l1fA GO:0000166 GO:0003995 GO:0008152 GO:0016491 GO:0016627 GO:0050660 GO:0055114


Consensus prediction of GO terms
 
Molecular Function GO:0016627 GO:0000166 GO:0050662
GO-Score 0.47 0.47 0.47
Biological Processes GO:0044710
GO-Score 0.47
Cellular Component GO:0071944 GO:0031224
GO-Score 0.53 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.