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I-TASSER results for job id Rv1455

[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
10.30 40 2zdgC ADP Rep, Mult 96,130,132,137,138,139,142,164,165,166,167,171,194,195,231,240,241
20.18 20 5k2mH MG Rep, Mult 136,241,243
30.02 2 2dlnA PHY Rep, Mult 137,138,227,229,241,243,247,248,253,254
40.01 1 1gsaA GSH Rep, Mult 26,27,28,61,63,64,137,173,187,245,246,247,248
50.01 2 4fflA MG Rep, Mult 229,241
60.01 1 5k2mJ III Rep, Mult 23,63,64,66,67,135,137,138,140,173,243,244,245,248
70.01 2 2dlnA UUU Rep, Mult 96,130,132,136,137,138,139,142,164,165,166,167,171,227,229,231,240,241,243,247,248,253,254
80.01 1 1uc80 III Rep, Mult 48,49,51,68,69,71,72,75,76,78,79,91,94,95,97,99,100,104,112,113,114,116,117,120,123

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
10.1811ez1A0.7503.040.0970.8922.1.2.-96,241
20.1401gsaA0.7892.630.1090.8996.3.2.3NA
30.1302dlnA0.7723.020.1340.9136.3.2.423,59,138
40.1221gshA0.7492.660.1060.8576.3.2.3NA
50.1122i80B0.7883.300.1100.9416.3.2.4227
60.0852pvpA0.7233.040.0770.8576.3.2.4227
70.0801eyzA0.7513.020.0890.8922.1.2.-NA
80.0672z04B0.6483.220.0940.7704.1.1.21NA
90.0603i12A0.7973.190.1300.9446.3.2.4227
100.0602ys6A0.7013.750.0980.8856.3.4.13NA
110.0602dwcB0.7613.150.0850.8952.1.2.-NA
120.0601ehiB0.7793.170.1270.9206.3.2.4227
130.0601iovA0.7703.030.1370.9136.3.2.4NA
140.0601z2oX0.7173.180.1020.8572.7.1.159NA
150.0602qb5A0.7383.730.1120.9162.7.1.159,2.7.1.134NA
160.0601eudB0.4443.560.1040.5476.2.1.4NA
170.0601vkzB0.7163.180.1050.8616.3.4.13171,241
180.0602vqdA0.7483.260.1020.8956.3.4.14,6.4.1.2NA
190.0603lwbA0.7823.120.1350.9276.3.2.491,136,241
200.0603kakB0.4734.110.0730.6176.3.2.3NA
210.0602i8cB0.7893.180.1100.9346.3.2.4NA
220.0603lp8A0.7373.280.1140.8956.3.4.13240
230.0601uc9A0.7661.930.1050.8266.3.2.-NA
240.0602qf7A0.5863.330.0750.7116.4.1.1NA
250.0601ehiA0.7943.160.1210.9416.3.2.4227
260.0601w93A0.7273.630.0770.9166.3.4.14,6.4.1.2NA
270.0601b6sB0.7422.850.1270.8614.1.1.2196,242

(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
00.340.7973.190.130.943i12A GO:0000166 GO:0000287 GO:0003824 GO:0005524 GO:0005737 GO:0008360 GO:0008716 GO:0009252 GO:0016874 GO:0030145 GO:0046872 GO:0071555
10.330.7892.630.110.901gsaA GO:0000166 GO:0000287 GO:0003824 GO:0004363 GO:0005524 GO:0005829 GO:0006750 GO:0016874 GO:0030145 GO:0046872
20.320.7573.080.100.903r5xC GO:0000166 GO:0000287 GO:0003824 GO:0005524 GO:0005737 GO:0008360 GO:0008716 GO:0009252 GO:0016874 GO:0030145 GO:0046872 GO:0071555
30.310.7883.300.110.942i80B GO:0000166 GO:0000287 GO:0003824 GO:0005524 GO:0005737 GO:0008360 GO:0008716 GO:0009252 GO:0016874 GO:0030145 GO:0046872 GO:0071555
40.310.8381.660.140.893vpbB GO:0000166 GO:0003824 GO:0005524 GO:0006464 GO:0006526 GO:0008652 GO:0009085 GO:0016874 GO:0046872
50.310.7683.240.160.912fb9A GO:0000166 GO:0000287 GO:0003824 GO:0005524 GO:0005737 GO:0008360 GO:0008716 GO:0009252 GO:0016874 GO:0030145 GO:0046872 GO:0071555
60.280.7803.190.140.923rfcA GO:0000166 GO:0000287 GO:0003824 GO:0005524 GO:0005737 GO:0008360 GO:0008716 GO:0009252 GO:0016874 GO:0030145 GO:0046872 GO:0071555
70.280.7853.230.100.943r5xD GO:0000166 GO:0000287 GO:0003824 GO:0005524 GO:0005737 GO:0008360 GO:0008716 GO:0009252 GO:0016874 GO:0030145 GO:0046872 GO:0071555
80.270.8231.820.110.883vpdA GO:0000166 GO:0003824 GO:0005524 GO:0006464 GO:0008652 GO:0009085 GO:0016874 GO:0019878 GO:0046872
90.250.7141.940.110.771uc8A GO:0000166 GO:0003824 GO:0005524 GO:0006464 GO:0008652 GO:0009085 GO:0016874 GO:0019878 GO:0046872
100.240.7943.160.120.941ehiA GO:0000166 GO:0000287 GO:0003824 GO:0005524 GO:0005737 GO:0008360 GO:0008716 GO:0009252 GO:0016874 GO:0030145 GO:0046872 GO:0071555
110.240.7793.170.130.921ehiB GO:0000166 GO:0000287 GO:0003824 GO:0005524 GO:0005737 GO:0008360 GO:0008716 GO:0009252 GO:0016874 GO:0030145 GO:0046872 GO:0071555
120.240.7823.120.140.933lwbA GO:0000166 GO:0000287 GO:0003824 GO:0005524 GO:0005737 GO:0005886 GO:0008360 GO:0008716 GO:0009252 GO:0016874 GO:0030145 GO:0040007 GO:0046872 GO:0071555
130.240.7883.290.120.943tqtA GO:0000166 GO:0000287 GO:0003824 GO:0005524 GO:0005737 GO:0008360 GO:0008716 GO:0009252 GO:0016874 GO:0030145 GO:0046872 GO:0071555
140.230.7912.940.080.924fu0A GO:0000166 GO:0000287 GO:0003824 GO:0005524 GO:0005737 GO:0008360 GO:0008716 GO:0009252 GO:0016874 GO:0030145 GO:0046872 GO:0071555
150.220.7693.060.150.903lwbB GO:0000166 GO:0000287 GO:0003824 GO:0005524 GO:0005737 GO:0005886 GO:0008360 GO:0008716 GO:0009252 GO:0016874 GO:0030145 GO:0040007 GO:0046872 GO:0071555
160.220.7352.680.140.855i47B GO:0003824 GO:0005524 GO:0046872
170.220.8042.290.110.904iwxA GO:0000166 GO:0000287 GO:0003824 GO:0005524 GO:0006412 GO:0006464 GO:0009432 GO:0016874 GO:0018169 GO:0018410 GO:0030145 GO:0042802 GO:0046872
180.220.7693.130.090.913ouuA GO:0000166 GO:0003824 GO:0003989 GO:0004075 GO:0005524 GO:0016874 GO:0046872
190.200.7512.880.140.874egjA GO:0000166 GO:0000287 GO:0003824 GO:0005524 GO:0005737 GO:0008360 GO:0008716 GO:0009252 GO:0016874 GO:0030145 GO:0046872 GO:0071555
200.160.7902.880.140.925bpfC GO:0000166 GO:0000287 GO:0003824 GO:0005524 GO:0005737 GO:0008360 GO:0008716 GO:0009252 GO:0016874 GO:0030145 GO:0046872 GO:0071555
210.150.7303.580.080.911dv2A GO:0000166 GO:0003824 GO:0003989 GO:0004075 GO:0005524 GO:0005737 GO:0005829 GO:0006629 GO:0006631 GO:0006633 GO:0016874 GO:0045717 GO:0046872 GO:2001295
220.150.7733.000.130.914c5aA GO:0000166 GO:0000287 GO:0003824 GO:0005524 GO:0005737 GO:0005829 GO:0008360 GO:0008716 GO:0009252 GO:0016874 GO:0030145 GO:0046872 GO:0071555
230.140.7672.850.100.893r5hA GO:0000166 GO:0003824 GO:0004638 GO:0005524 GO:0006164 GO:0006189 GO:0016829 GO:0016874 GO:0034028 GO:0046872 GO:0051287 GO:0055114
240.130.7483.260.100.902vqdA GO:0000166 GO:0003824 GO:0003989 GO:0004075 GO:0005524 GO:0006629 GO:0006631 GO:0006633 GO:0016874 GO:0046872 GO:2001295
250.080.7282.560.080.833ax6A GO:0000166 GO:0003824 GO:0004638 GO:0004639 GO:0005524 GO:0006164 GO:0006189 GO:0016829 GO:0016874 GO:0034028 GO:0046084 GO:0046872
260.070.7063.650.090.884mv4A GO:0000166 GO:0003824 GO:0003989 GO:0004075 GO:0005524 GO:0006629 GO:0006631 GO:0006633 GO:0016874 GO:0046872 GO:2001295


Consensus prediction of GO terms
 
Molecular Function GO:0005524 GO:0030145 GO:0000287 GO:0008716 GO:0004363
GO-Score 0.86 0.79 0.79 0.69 0.33
Biological Processes GO:0071555 GO:0008360 GO:0009252 GO:0006750 GO:0009085 GO:0006464 GO:0006526
GO-Score 0.69 0.69 0.69 0.33 0.31 0.31 0.31
Cellular Component GO:0005829
GO-Score 0.33

(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.