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I-TASSER results for job id Rv0102

[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
10.08 3 2c3oA SF4 Rep, Mult 222,223,224,225,259,262,263,280,281
20.06 2 3kziK CLA Rep, Mult 442,443,446
30.06 2 3lw51 CLA Rep, Mult 563,566,567
40.03 1 3d1lB MPR Rep, Mult 167,199,200
50.03 1 1txuA MG Rep, Mult 540,562
60.03 1 3g0kA CA Rep, Mult 603,608
70.03 1 2o01A PQN Rep, Mult 529,530,533,534,535
80.03 1 3venA FE2 Rep, Mult 430,434,463,643
90.03 1 7insD UNK Rep, Mult 430,433
100.03 1 2o01A SF4 Rep, Mult 225,227,229,256
110.03 1 1b0pA SF4 Rep, Mult 228,232,233,248,249,250,251,255
120.03 1 2vl1B III Rep, Mult 273,274
130.03 1 5ezmA MPG Rep, Mult 75,190,193,548
140.03 1 5ezmA MPG Rep, Mult 88,92,560

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
10.0602qf7B0.3158.060.0410.5136.4.1.1NA
20.0603c46B0.3778.380.0480.6262.7.7.6433
30.0601b0pA0.3297.770.0460.5161.2.7.1NA
40.0602fhbA0.3077.620.0490.4773.2.1.41NA
50.0601fziA0.3147.230.0520.4721.14.13.25NA
60.0601mswD0.2928.810.0480.5102.7.7.6NA
70.0602rnpC0.2968.610.0340.5072.7.7.6NA
80.0601t3tA0.3118.100.0340.5016.3.5.3550
90.0602j5wA0.3318.190.0380.5451.16.3.1NA
100.0603bg3A0.3158.320.0670.5196.4.1.1NA
110.0602azdB0.3237.790.0500.5102.4.1.1225
120.0602ckjA0.2927.960.0690.4701.17.1.4,1.17.3.2NA
130.0601qleA0.3107.730.0520.4901.9.3.1NA
140.0602vdcF0.2807.820.0430.4361.4.1.1383
150.0602qf7A0.3208.050.0410.5196.4.1.1NA
160.0603b9jI0.1315.840.0270.1751.17.1.4,1.17.3.2NA
170.0601jqoA0.3177.560.0390.4894.1.1.31NA
180.0603b9jJ0.2065.950.0650.2771.17.1.4,1.17.3.2NA
190.0601br2A0.3058.130.0460.4993.6.1.32NA

(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
00.060.3768.400.040.623c46A GO:0000166 GO:0003899 GO:0005524 GO:0005525 GO:0016740 GO:0016779 GO:0019012 GO:0032774 GO:0046872
10.060.3327.560.050.501kblA GO:0000166 GO:0003824 GO:0005524 GO:0006090 GO:0016301 GO:0016310 GO:0016740 GO:0016772 GO:0046872 GO:0050242
20.060.2738.210.050.442x0sA GO:0003824 GO:0005524 GO:0006090 GO:0016301 GO:0016310 GO:0016772 GO:0020015 GO:0046872 GO:0050242
30.060.2588.330.060.433igyB GO:0003824 GO:0004619 GO:0005737 GO:0006007 GO:0008152 GO:0016853 GO:0030145 GO:0046872
40.060.2897.920.050.462gq3A GO:0000287 GO:0003824 GO:0004474 GO:0005576 GO:0005618 GO:0005737 GO:0005829 GO:0005886 GO:0006097 GO:0006099 GO:0015936 GO:0016740 GO:0030145 GO:0046872
50.060.2558.810.040.441vbgA GO:0000166 GO:0003824 GO:0005524 GO:0005737 GO:0006090 GO:0009507 GO:0009536 GO:0015979 GO:0016301 GO:0016310 GO:0016740 GO:0016772 GO:0046872 GO:0050242
60.060.2508.080.050.402wqdA GO:0003824 GO:0005737 GO:0006810 GO:0008643 GO:0008965 GO:0009401 GO:0016301 GO:0016310 GO:0016740 GO:0016772 GO:0046872
70.060.2737.490.040.421y2mB GO:0003824 GO:0005737 GO:0006559 GO:0009698 GO:0009800 GO:0016829 GO:0016841 GO:0045548 GO:0052883
80.060.2357.720.050.371m3eB GO:0005739 GO:0008152 GO:0008260 GO:0008410 GO:0016740 GO:0042803 GO:0046950 GO:0046952
90.060.2457.690.060.392kx9A GO:0000287 GO:0003824 GO:0005737 GO:0005829 GO:0006810 GO:0008643 GO:0008965 GO:0009401 GO:0016301 GO:0016310 GO:0016740 GO:0016772 GO:0019197 GO:0046872
100.060.2358.190.030.391jkiA GO:0004512 GO:0005737 GO:0006021 GO:0006629 GO:0008654 GO:0016853
110.060.2296.210.090.313jzdA GO:0000166 GO:0016491 GO:0046872 GO:0055114
120.060.2276.140.070.313iv7A GO:0016491 GO:0018506 GO:0046872 GO:0055114
130.060.2278.230.050.382e28A GO:0000166 GO:0000287 GO:0003824 GO:0004743 GO:0005524 GO:0006096 GO:0008152 GO:0016301 GO:0016310 GO:0016740 GO:0016772 GO:0030955 GO:0046872
140.060.2288.350.070.382hroA GO:0003824 GO:0005737 GO:0006810 GO:0008643 GO:0008965 GO:0009401 GO:0016301 GO:0016310 GO:0016740 GO:0016772 GO:0046872
150.060.2368.860.030.412olsA GO:0000166 GO:0003824 GO:0005524 GO:0006090 GO:0006094 GO:0008986 GO:0016301 GO:0016310 GO:0016740 GO:0016772 GO:0046872
160.060.2187.600.040.331o9lB GO:0005739 GO:0008152 GO:0008260 GO:0008410 GO:0016740 GO:0042803 GO:0046950 GO:0046952
170.060.2197.750.040.341jkfA GO:0004512 GO:0005737 GO:0006021 GO:0006629 GO:0008654 GO:0016853
180.060.2147.600.040.345c2kA GO:0000166 GO:0000281 GO:0000915 GO:0001669 GO:0003924 GO:0005096 GO:0005525 GO:0005547 GO:0005634 GO:0005654 GO:0005737 GO:0005768 GO:0005789 GO:0005819 GO:0005829 GO:0005856 GO:0005874 GO:0005886 GO:0005925 GO:0005938 GO:0006810 GO:0006811 GO:0006890 GO:0007018 GO:0007049 GO:0007165 GO:0007179 GO:0007264 GO:0007266 GO:0007275 GO:0007283 GO:0007405 GO:0008017 GO:0008272 GO:0008289 GO:0009790 GO:0016020 GO:0016032 GO:0016477 GO:0017022 GO:0019886 GO:0019901 GO:0021762 GO:0030027 GO:0030036 GO:0030054 GO:0030154 GO:0030168 GO:0030334 GO:0030496 GO:0031234 GO:0031410 GO:0031532 GO:0031982 GO:0032154 GO:0032467 GO:0032956 GO:0033688 GO:0035385 GO:0035556 GO:0036089 GO:0038027 GO:0042346 GO:0042995 GO:0043014 GO:0043015 GO:0043123 GO:0043149 GO:0043296 GO:0043297 GO:0043542 GO:0043547 GO:0043931 GO:0044319 GO:0045666 GO:0046872 GO:0048010 GO:0048013 GO:0048015 GO:0048487 GO:0050771 GO:0050772 GO:0050919 GO:0051056 GO:0051233 GO:0051256 GO:0051301 GO:0051496 GO:0051988 GO:0060071 GO:0060193 GO:0061383 GO:0070062 GO:0071902 GO:0071944 GO:0072686 GO:0090051 GO:0090307 GO:0097149 GO:0097498 GO:1902766 GO:1903673 GO:2000145


Consensus prediction of GO terms
 
Molecular Function GO:0043169 GO:0035639 GO:0032559 GO:0032550
GO-Score 0.56 0.36 0.36 0.36
Biological Processes GO:0006090 GO:0016310 GO:0032774 GO:0006007 GO:0015936 GO:0006097 GO:0006099
GO-Score 0.12 0.12 0.06 0.06 0.06 0.06 0.06
Cellular Component GO:0019012 GO:0020015 GO:0005576 GO:0005618 GO:0005829 GO:0005886
GO-Score 0.06 0.06 0.06 0.06 0.06 0.06

(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.