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I-TASSER results for job id Rv0128

[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 1qiyB III Rep, Mult 35,36,38
20.04 2 5d58A 78M Rep, Mult 29,191,199,204
30.04 2 3ug6B MG Rep, Mult 40,54,58
40.04 2 3l1lA ARG Rep, Mult 42,43,46,99,100,103,104,107,205
50.04 2 4uvmA 78N Rep, Mult 15,24,29,172
60.04 2 4jreD GYP Rep, Mult 28,180,183,184,203,204,207,208
70.02 1 5d58A 78M Rep, Mult 100,104,198,199,202,205,209
80.02 1 2y5yA TGA Rep, Mult 132,136,181
90.02 1 5aymA FE2 Rep, Mult 30,38,207,210,211
100.02 1 2q68A CA Rep, Mult 41,42
110.02 1 5d58A 78M Rep, Mult 89,90,93,94,101,216,220
120.02 1 3ob6B ARG Rep, Mult 28,99,102
130.02 1 3qbmA MG Rep, Mult 50,53
140.02 1 4u4tA ZN Rep, Mult 19,222
150.02 1 2wsc2 CLA Rep, Mult 184,191
160.02 1 5d59A 78M Rep, Mult 13,24,171,172,175,179
170.02 1 3f3aA TRP Rep, Mult 187,190,191,195,199
180.02 1 5d58A 78M Rep, Mult 100,209,212,213,216
190.02 1 3gjcA NA Rep, Mult 71,72,73,74,75,133
200.02 1 1fbmD RTL Rep, Mult 12,19

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
10.0601mhyB0.4074.440.0460.5521.14.13.25105
20.0601pfuA0.3835.220.0890.5876.1.1.1033
30.0602p0mA0.4075.650.0690.6491.13.11.33NA
40.0601q16A0.4115.860.0470.6791.7.99.4NA
50.0602zufA0.3925.780.0490.6336.1.1.1974
60.0607reqB0.4015.330.0480.6225.4.99.2NA
70.0601ogyI0.3916.300.0470.6951.7.99.4NA
80.0601qmgA0.3785.280.0450.5561.1.1.86NA
90.0603fg3A0.4354.730.0550.6254.2.1.92,1.13.11.40NA
100.0603fr8B0.3976.030.0260.6831.1.1.86NA
110.0603ee4A0.3954.010.0850.5211.17.4.1NA
120.0603dy5A0.4134.810.0570.6021.13.11.40,4.2.1.92NA
130.0603hf1B0.3754.050.0700.4981.17.4.1NA
140.0602b3xA0.3926.290.0540.6954.2.1.330
150.0607reqD0.4025.390.0480.6255.4.99.2189
160.0603bicA0.4055.010.0450.5835.4.99.2138,178
170.0601pg0A0.3914.880.0790.5716.1.1.10150
180.0602yr4A0.3976.220.0740.6791.13.12.931,188
190.0603bicB0.4065.120.0350.5955.4.99.2127

(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
00.200.6193.040.090.744tpgA GO:0005215 GO:0005427 GO:0006810 GO:0006857 GO:0015197 GO:0015833 GO:0016020 GO:0016021 GO:0035672 GO:0042802
10.180.6192.640.070.722xutA GO:0005215 GO:0006810 GO:0006857 GO:0015197 GO:0015833 GO:0016020 GO:0016021
20.160.6193.910.060.814uvmA GO:0005215 GO:0006810 GO:0006857 GO:0015197 GO:0015833 GO:0016020 GO:0016021
30.080.6513.190.110.801pw4A GO:0005215 GO:0005886 GO:0006071 GO:0006810 GO:0015169 GO:0015315 GO:0015527 GO:0015793 GO:0015794 GO:0016020 GO:0016021 GO:0035435 GO:0055085
40.080.6203.310.070.755a2nA GO:0005215 GO:0005886 GO:0006810 GO:0006857 GO:0009414 GO:0009635 GO:0009734 GO:0010167 GO:0015112 GO:0015293 GO:0015706 GO:0016020 GO:0016021 GO:0042128 GO:0055085
50.080.5923.640.060.754xnjA GO:0005215 GO:0006810 GO:0006857 GO:0015197 GO:0015833 GO:0016020 GO:0016021 GO:0042802
60.080.6393.170.080.784oh3A GO:0005215 GO:0005886 GO:0006810 GO:0006857 GO:0009414 GO:0009635 GO:0009734 GO:0010167 GO:0015112 GO:0015293 GO:0015706 GO:0016020 GO:0016021 GO:0042128 GO:0055085
70.080.6283.030.070.764oh3B GO:0005215 GO:0005886 GO:0006810 GO:0006857 GO:0009414 GO:0009635 GO:0009734 GO:0010167 GO:0015112 GO:0015293 GO:0015706 GO:0016020 GO:0016021 GO:0042128 GO:0055085
80.070.6373.550.070.812cfpA GO:0005351 GO:0005886 GO:0005887 GO:0006810 GO:0008643 GO:0015293 GO:0015528 GO:0015767 GO:0015992 GO:0016020 GO:0016021 GO:0030395 GO:0055085
90.070.6243.450.080.764zp0A GO:0005215 GO:0005886 GO:0005887 GO:0006810 GO:0006855 GO:0015238 GO:0015385 GO:0015386 GO:0016020 GO:0016021 GO:0030641 GO:0035725 GO:0046677 GO:0055085 GO:0071805
100.070.6212.680.100.734q65A GO:0005215 GO:0005886 GO:0005887 GO:0006810 GO:0006857 GO:0015031 GO:0015197 GO:0015333 GO:0015833 GO:0015992 GO:0016020 GO:0016021 GO:0042936 GO:0042938
110.070.6423.060.100.764ikvA GO:0005215 GO:0006810 GO:0006857 GO:0015197 GO:0015833 GO:0016020 GO:0016021
120.070.5343.330.050.672gfpA GO:0005886 GO:0006810 GO:0006855 GO:0015238 GO:0015893 GO:0016020 GO:0016021 GO:0055085
130.060.3546.310.070.634jevB GO:0003824 GO:0003992 GO:0005737 GO:0005829 GO:0006520 GO:0006525 GO:0006526 GO:0008483 GO:0008652 GO:0009016 GO:0009085 GO:0009089 GO:0016740 GO:0030170 GO:0042802
140.060.3106.230.050.543aqbD GO:0000287 GO:0008299 GO:0009234 GO:0016740 GO:0016765 GO:0036423 GO:0046872
150.060.2875.560.080.464r8zA GO:0000160 GO:0005622 GO:0071111 GO:1900231 GO:2000147
160.060.3315.390.060.521pquA GO:0003942 GO:0004073 GO:0005737 GO:0006520 GO:0008652 GO:0009085 GO:0009086 GO:0009088 GO:0009089 GO:0009097 GO:0016491 GO:0016620 GO:0019877 GO:0046983 GO:0050661 GO:0051287 GO:0055114 GO:0071266
170.060.2236.580.030.415i9qA GO:0005198 GO:0016020 GO:0016021 GO:0016032 GO:0019012 GO:0019031 GO:0019062 GO:0020002 GO:0033644 GO:0039663 GO:0044174 GO:0044175 GO:0046718 GO:0055036
180.060.2075.970.040.351t57A GO:0000166 GO:0046872


Consensus prediction of GO terms
 
Molecular Function GO:0005515 GO:0015322
GO-Score 0.39 0.39
Biological Processes GO:0006857 GO:0055085
GO-Score 0.49 0.39
Cellular Component GO:0016021 GO:0071944
GO-Score 0.53 0.31

(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.