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I-TASSER results for job id Rv2825c

[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
10.12 7 1ji5B FE Rep, Mult 83,85,93
20.05 3 3dhyC 3DH Rep, Mult 42,43,112,113,159,160,198,203,207
30.03 2 3f9cB DFP Rep, Mult 110,111,157,158,184,212
40.03 2 4dinB ATP Rep, Mult 59,61,62
50.03 2 2fvkB ZN Rep, Mult 83,136
60.03 2 3e5uC 3C4 Rep, Mult 203,206,207
70.02 1 3d1lA MPR Rep, Mult 187,196
80.02 1 1gz7D GOL Rep, Mult 91,94,98
90.02 1 3zvwC MG Rep, Mult 188,189
100.02 1 1gz7A GOL Rep, Mult 47,206,209,210,213
110.02 1 2waoA UUU Rep, Mult 33,59,60,61,81,163,188,189,194,195
120.02 1 2zizA NAD Rep, Mult 129,144,150
130.02 1 4l8hB ZN Rep, Mult 199,200
140.02 1 1gz7A GOL Rep, Mult 75,77,156,157,158
150.02 1 1gw9A IOD Rep, Mult 129,132,133,155
160.02 1 2ha7A BCH Rep, Mult 130,184
170.02 1 2od0A MG Rep, Mult 37,39,40
180.02 1 2ppqA MG Rep, Mult 40,106

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
10.0601nhdD0.1353.930.0350.1811.3.1.9158
20.0603d64A0.5195.450.0530.8473.3.1.1NA
30.0603d64B0.5055.300.0590.8193.3.1.139,113
40.0601gz7C0.5264.910.0370.8093.1.1.3NA
50.0602q0sH0.5643.890.0970.7673.1.1.2198
60.0601vjpA0.5135.140.0710.8235.5.1.4NA
70.0602tmdA0.5014.930.0820.7771.5.8.273
80.0601np2A0.5085.570.0830.8333.2.1.21NA
90.0601e5tA0.5194.660.0750.7633.4.21.26NA
100.0601crlA0.5204.750.0820.7953.1.1.3NA
110.0601w0cA0.5054.860.0760.7581.5.1.33NA
120.0601djnA0.5025.050.0750.7911.5.8.2,1.5.99.773
130.0601deoA0.5124.210.0960.7213.1.1.-NA
140.0601f6wA0.4565.760.0650.7723.1.1.13,3.1.1.3NA
150.0602bklB0.5124.510.0490.7403.4.21.26NA
160.0602vptA0.5134.580.0910.7583.1.1.72NA
170.0601de5A0.5035.160.0540.8285.3.1.14NA
180.0601escA0.5174.560.0740.7493.1.1.-NA
190.0602waaA0.5714.190.0860.8053.1.1.7241,57,207

(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
00.070.5724.130.070.802wabA GO:0000272 GO:0003824 GO:0004553 GO:0005576 GO:0005975 GO:0008152 GO:0008810 GO:0016787 GO:0016798 GO:0030245 GO:0030248 GO:0045493 GO:0046555 GO:0046872 GO:2000884
10.070.5714.190.090.802waaA GO:0000272 GO:0005886 GO:0005975 GO:0008152 GO:0016020 GO:0016787 GO:0016798 GO:0045493 GO:0046555 GO:2000884
20.070.5634.210.020.802w9xB GO:0000272 GO:0005576 GO:0005975 GO:0008152 GO:0016787 GO:0016788 GO:0016798 GO:0045493 GO:0046555 GO:2000884
30.070.5624.360.080.812apjA GO:0016787
40.070.5583.590.070.733dc7A
50.070.5583.850.060.763bzwA
60.070.4815.330.040.771uuqA GO:0005975
70.060.4095.030.110.644yo8B GO:0003824 GO:0008652 GO:0008782 GO:0008930 GO:0009086 GO:0009116 GO:0009164 GO:0009234 GO:0016787 GO:0019509 GO:0102246
80.060.3935.710.080.674an4C GO:0008152 GO:0016740 GO:0016758 GO:0042802
90.060.3675.970.060.673orhA GO:0005634 GO:0005737 GO:0005829 GO:0006600 GO:0006601 GO:0006936 GO:0007283 GO:0008168 GO:0008757 GO:0009887 GO:0016740 GO:0030731 GO:0032259 GO:0040014 GO:0042803 GO:0046498 GO:0046500 GO:0070062 GO:1990402
100.060.3125.870.030.554u2vB GO:0001776 GO:0001782 GO:0001783 GO:0001836 GO:0001974 GO:0002262 GO:0002352 GO:0005622 GO:0005739 GO:0005741 GO:0005783 GO:0005829 GO:0006091 GO:0006915 GO:0006919 GO:0006987 GO:0007420 GO:0007568 GO:0008053 GO:0008218 GO:0008283 GO:0008285 GO:0008630 GO:0008635 GO:0009620 GO:0010046 GO:0010225 GO:0010248 GO:0010332 GO:0010524 GO:0010629 GO:0014070 GO:0016020 GO:0016021 GO:0018298 GO:0019835 GO:0031018 GO:0031072 GO:0031100 GO:0031307 GO:0031966 GO:0032469 GO:0032471 GO:0033137 GO:0034644 GO:0035108 GO:0042493 GO:0042542 GO:0042802 GO:0042803 GO:0042981 GO:0043065 GO:0043496 GO:0043497 GO:0044325 GO:0044346 GO:0045471 GO:0045862 GO:0046872 GO:0046902 GO:0046930 GO:0046982 GO:0048597 GO:0048872 GO:0051087 GO:0051400 GO:0051726 GO:0051881 GO:0060068 GO:0070059 GO:0070242 GO:0071260 GO:0090200 GO:0097190 GO:0097192 GO:0097202 GO:1900103 GO:1901030 GO:1902262 GO:1903896
110.060.2796.660.050.574fi1A GO:0000166 GO:0004672 GO:0004674 GO:0005524 GO:0005654 GO:0005956 GO:0006356 GO:0006359 GO:0006468 GO:0006974 GO:0007535 GO:0016301 GO:0016310 GO:0016740 GO:0018105 GO:0018107 GO:0031167 GO:0034456
120.060.3055.650.080.532iuwA GO:0005634 GO:0005654 GO:0005737 GO:0005739 GO:0006281 GO:0006307 GO:0006974 GO:0008198 GO:0008283 GO:0016491 GO:0016706 GO:0031418 GO:0035552 GO:0035553 GO:0043734 GO:0046872 GO:0051213 GO:0051747 GO:0055114 GO:1990930
130.060.2655.640.030.461z24A GO:0005576 GO:0018298 GO:0031409
140.060.2715.680.060.464n72C GO:0004742 GO:0006090 GO:0006096 GO:0008152 GO:0016740 GO:0016746 GO:0045254
150.060.2595.720.030.472m5bA GO:0001776 GO:0001782 GO:0001783 GO:0001836 GO:0001974 GO:0002262 GO:0002352 GO:0005622 GO:0005739 GO:0005741 GO:0005783 GO:0005829 GO:0006915 GO:0006919 GO:0006987 GO:0007420 GO:0007568 GO:0008053 GO:0008283 GO:0008285 GO:0008630 GO:0008635 GO:0009620 GO:0010046 GO:0010225 GO:0010248 GO:0010332 GO:0010524 GO:0010629 GO:0014070 GO:0016020 GO:0016021 GO:0019835 GO:0031018 GO:0031072 GO:0031100 GO:0031307 GO:0031966 GO:0032469 GO:0032471 GO:0033137 GO:0034644 GO:0035108 GO:0042493 GO:0042542 GO:0042802 GO:0042803 GO:0042981 GO:0043065 GO:0043496 GO:0043497 GO:0044325 GO:0044346 GO:0045471 GO:0045862 GO:0046872 GO:0046902 GO:0046930 GO:0046982 GO:0048597 GO:0048872 GO:0051087 GO:0051400 GO:0051726 GO:0051881 GO:0060068 GO:0070059 GO:0070242 GO:0071260 GO:0090200 GO:0097190 GO:0097192 GO:0097202 GO:1900103 GO:1901030 GO:1902262 GO:1903896
160.060.2045.930.040.374of3B GO:0005886 GO:0007155 GO:0007267 GO:0007399 GO:0007416 GO:0008039 GO:0016020 GO:0016021 GO:0030054 GO:0030424 GO:0032403 GO:0042995 GO:0045202 GO:0048668 GO:0048755 GO:0050808 GO:0050839 GO:0051017
170.060.2345.820.050.414bvuA GO:0005576 GO:0005615 GO:0009405 GO:0016301 GO:0016310 GO:0016740 GO:0043657 GO:0046777
180.060.2324.230.060.331s6dA GO:0045735


Consensus prediction of GO terms
 
Molecular Function GO:0052689
GO-Score 0.37
Biological Processes GO:0010391 GO:0000272 GO:0045491
GO-Score 0.37 0.37 0.37
Cellular Component GO:0005576 GO:0005886
GO-Score 0.13 0.07

(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.